data_bmse000702 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000702 _Entry.Title hyodeoxycholic_acid _Entry.Version_type update _Entry.Submission_date 2010-02-03 _Entry.Accession_date 2010-02-03 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2010-02-03 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name hyodeoxycholic_acid 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 ? ? bmse000702 2 Mark Anderson E. ? bmse000702 3 John Markley L. ? bmse000702 4 Ravi Rapolu ? ? bmse000702 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 bmse000702 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000702 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 24 bmse000702 "1H chemical shifts" 40 bmse000702 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2010-02-03 2010-02-03 original BMRB "Original spectra from MMC" bmse000702 2 2010-09-09 2010-09-09 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Joffre" bmse000702 3 2010-11-12 2010-11-12 update BMRB "Reset sweep widths to those found in parameter files" bmse000702 4 2010-11-12 2010-11-12 update BMRB "Updated chem comp Paramagnetic and Aromatic" bmse000702 5 2011-03-04 2011-03-04 update BMRB "Fixed peak list ID issue" bmse000702 6 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000702 7 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000702 8 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000702 9 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000702 10 2011-12-16 2011-12-16 update BMRB "Standardized solvent" bmse000702 11 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 111677839 to database loop" bmse000702 12 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000702 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000702 _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. ? bmse000702 1 2 T. Barrett T. ? ? bmse000702 1 3 D. Benson D. A. ? bmse000702 1 4 S. Bryant S. H. ? bmse000702 1 5 K. Canese K. ? ? bmse000702 1 6 V. Chetvenin V. ? ? bmse000702 1 7 D. Church D. M. ? bmse000702 1 8 M. DiCuccio M. ? ? bmse000702 1 9 R. Edgar R. ? ? bmse000702 1 10 S. Federhen S. ? ? bmse000702 1 11 L. Geer L. Y. ? bmse000702 1 12 W. Helmberg W. ? ? bmse000702 1 13 Y. Kapustin Y. ? ? bmse000702 1 14 D. Kenton D. L. ? bmse000702 1 15 O. Khovayko O. ? ? bmse000702 1 16 D. Lipman D. J. ? bmse000702 1 17 T. Madden T. L. ? bmse000702 1 18 D. Maglott D. R. ? bmse000702 1 19 J. Ostell J. ? ? bmse000702 1 20 K. Pruitt K. D. ? bmse000702 1 21 G. Schuler G. D. ? bmse000702 1 22 L. Schriml L. M. ? bmse000702 1 23 E. Sequeira E. ? ? bmse000702 1 24 S. Sherry S. T. ? bmse000702 1 25 K. Sirotkin K. ? ? bmse000702 1 26 A. Souvorov A. ? ? bmse000702 1 27 G. Starchenko G. ? ? bmse000702 1 28 T. Suzek T. O. ? bmse000702 1 29 R. Tatusov R. ? ? bmse000702 1 30 T. Tatusova T. A. ? bmse000702 1 31 L. Bagner L. ? ? bmse000702 1 32 E. Yaschenko E. ? ? bmse000702 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000702 _Assembly.ID 1 _Assembly.Name 'hyodeoxycholic acid' _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 "hyodeoxycholic acid" 1 $hyodeoxycholic-acid yes native no no ? ? ? bmse000702 1 stop_ save_ save_hyodeoxycholic-acid _Entity.Sf_category entity _Entity.Sf_framecode hyodeoxycholic-acid _Entity.Entry_ID bmse000702 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 'hyodeoxycholic acid' _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.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 bmse000702 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 bmse000702 _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 $hyodeoxycholic-acid . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000702 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 bmse000702 _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 $hyodeoxycholic-acid . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000702 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000702 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'hyodeoxycholic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000702 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14?,15?,16?,17?,18?,19?,20?,21?,23?,24-/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 'C24 H40 O4' _Chem_comp.Formula_weight 392.572 _Chem_comp.Formula_mono_iso_wt_nat 392.2926597724 _Chem_comp.Formula_mono_iso_wt_13C 416.3731758796 _Chem_comp.Formula_mono_iso_wt_15N 392.2926597724 _Chem_comp.Formula_mono_iso_wt_13C_15N 416.3731758796 _Chem_comp.Image_file_name standards/hyodeoxycholic_acid/lit/16219478.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/hyodeoxycholic_acid/lit/16219478.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 "3alpha,6alpha-Dihydroxy-5beta-cholan-24-oic acid" synonym bmse000702 1 "Hyodeoxycholic acid" synonym bmse000702 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 ; 4-[(10R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid ; PUBCHEM_IUPAC_NAME bmse000702 1 ; 4-[(10R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000702 1 ; 4-[(10R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000702 1 ; 4-[(10R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid ; PUBCHEM_IUPAC_CAS_NAME bmse000702 1 ; 4-[(10R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000702 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C bmse000702 1 isomeric CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4[C@@]3(CCC(C4)O)C)O)C bmse000702 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 ? ? ? ? 6.1847 -3.7290 bmse000702 1 O2 O ? ? ? ? 2.5357 -2.7120 bmse000702 1 O3 O ? ? ? ? 11.7640 3.9090 bmse000702 1 O4 O ? ? ? ? 12.1212 2.2142 bmse000702 1 C5 C ? ? ? ? 7.9288 -0.6597 bmse000702 1 C6 C ? ? ? ? 7.9288 0.3403 bmse000702 1 C7 C ? ? ? ? 7.0628 -1.1597 bmse000702 1 C8 C ? ? ? ? 6.1968 -0.6597 bmse000702 1 C9 C ? ? ? ? 5.2868 -1.1666 bmse000702 1 C10 C ? ? ? ? 8.8750 0.6450 bmse000702 1 C11 C ? ? ? ? 5.2787 -2.2082 bmse000702 1 C12 C ? ? ? ? 7.0628 0.8403 bmse000702 1 C13 C ? ? ? ? 6.1968 0.3403 bmse000702 1 C14 C ? ? ? ? 8.8750 -0.9644 bmse000702 1 C15 C ? ? ? ? 7.0789 -2.2012 bmse000702 1 C16 C ? ? ? ? 9.4587 -0.1597 bmse000702 1 C17 C ? ? ? ? 6.1808 -2.7290 bmse000702 1 C18 C ? ? ? ? 4.3599 -0.6025 bmse000702 1 C19 C ? ? ? ? 7.9288 1.3403 bmse000702 1 C20 C ? ? ? ? 4.3433 -2.7579 bmse000702 1 C21 C ? ? ? ? 9.1857 1.5956 bmse000702 1 C22 C ? ? ? ? 5.2945 -0.1666 bmse000702 1 C23 C ? ? ? ? 3.4121 -1.1304 bmse000702 1 C24 C ? ? ? ? 3.4037 -2.2154 bmse000702 1 C25 C ? ? ? ? 10.1642 1.8018 bmse000702 1 C26 C ? ? ? ? 8.5179 2.3399 bmse000702 1 C27 C ? ? ? ? 10.4749 2.7523 bmse000702 1 C28 C ? ? ? ? 11.4534 2.9585 bmse000702 1 H29 H ? ? ? ? 8.0188 -1.5049 bmse000702 1 H30 H ? ? ? ? 7.8022 -1.5790 bmse000702 1 H31 H ? ? ? ? 6.9329 -0.2347 bmse000702 1 H32 H ? ? ? ? 9.7148 0.7769 bmse000702 1 H33 H ? ? ? ? 5.2820 -3.0581 bmse000702 1 H34 H ? ? ? ? 7.4613 1.3153 bmse000702 1 H35 H ? ? ? ? 6.6643 1.3153 bmse000702 1 H36 H ? ? ? ? 5.9847 0.9229 bmse000702 1 H37 H ? ? ? ? 5.5862 0.2326 bmse000702 1 H38 H ? ? ? ? 8.6240 -1.5313 bmse000702 1 H39 H ? ? ? ? 9.4124 -1.2737 bmse000702 1 H40 H ? ? ? ? 7.2969 -2.7816 bmse000702 1 H41 H ? ? ? ? 7.6880 -2.0857 bmse000702 1 H42 H ? ? ? ? 9.9195 -0.5744 bmse000702 1 H43 H ? ? ? ? 9.9195 0.2550 bmse000702 1 H44 H ? ? ? ? 6.7195 -3.0359 bmse000702 1 H45 H ? ? ? ? 4.7681 -0.1358 bmse000702 1 H46 H ? ? ? ? 3.9700 -0.1204 bmse000702 1 H47 H ? ? ? ? 8.5488 1.3403 bmse000702 1 H48 H ? ? ? ? 7.9288 1.9603 bmse000702 1 H49 H ? ? ? ? 7.3088 1.3403 bmse000702 1 H50 H ? ? ? ? 3.9460 -3.2338 bmse000702 1 H51 H ? ? ? ? 4.7443 -3.2308 bmse000702 1 H52 H ? ? ? ? 9.3783 2.1849 bmse000702 1 H53 H ? ? ? ? 5.9145 -0.1714 bmse000702 1 H54 H ? ? ? ? 5.2993 0.4534 bmse000702 1 H55 H ? ? ? ? 4.6745 -0.1618 bmse000702 1 H56 H ? ? ? ? 3.2075 -0.5451 bmse000702 1 H57 H ? ? ? ? 2.8004 -1.2318 bmse000702 1 H58 H ? ? ? ? 2.8686 -1.9023 bmse000702 1 H59 H ? ? ? ? 10.1848 1.1821 bmse000702 1 H60 H ? ? ? ? 10.7780 1.7144 bmse000702 1 H61 H ? ? ? ? 8.9793 2.7539 bmse000702 1 H62 H ? ? ? ? 8.1038 2.8013 bmse000702 1 H63 H ? ? ? ? 8.0564 1.9258 bmse000702 1 H64 H ? ? ? ? 6.7228 -4.0369 bmse000702 1 H65 H ? ? ? ? 2.0000 -2.4000 bmse000702 1 H66 H ? ? ? ? 10.4543 3.3720 bmse000702 1 H67 H ? ? ? ? 9.8611 2.8396 bmse000702 1 H68 H ? ? ? ? 12.3707 4.0369 bmse000702 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 ? bmse000702 1 O2 O2 ? bmse000702 1 O3 O3 ? bmse000702 1 O4 O4 ? bmse000702 1 C5 C5 ? bmse000702 1 C6 C6 ? bmse000702 1 C7 C7 ? bmse000702 1 C8 C8 ? bmse000702 1 C9 C9 ? bmse000702 1 C10 C10 ? bmse000702 1 C11 C11 ? bmse000702 1 C12 C12 ? bmse000702 1 C13 C13 ? bmse000702 1 C14 C14 ? bmse000702 1 C15 C15 ? bmse000702 1 C16 C16 ? bmse000702 1 C17 C17 ? bmse000702 1 C18 C18 ? bmse000702 1 C19 C19 ? bmse000702 1 C20 C20 ? bmse000702 1 C21 C21 ? bmse000702 1 C22 C22 ? bmse000702 1 C23 C23 ? bmse000702 1 C24 C24 ? bmse000702 1 C25 C25 ? bmse000702 1 C26 C26 ? bmse000702 1 C27 C27 ? bmse000702 1 C28 C28 ? bmse000702 1 H29 H29 ? bmse000702 1 H30 H30 ? bmse000702 1 H31 H31 ? bmse000702 1 H32 H32 ? bmse000702 1 H33 H33 ? bmse000702 1 H34 H34 ? bmse000702 1 H35 H35 ? bmse000702 1 H36 H36 ? bmse000702 1 H37 H37 ? bmse000702 1 H38 H38 ? bmse000702 1 H39 H39 ? bmse000702 1 H40 H40 ? bmse000702 1 H41 H41 ? bmse000702 1 H42 H42 ? bmse000702 1 H43 H43 ? bmse000702 1 H44 H44 ? bmse000702 1 H45 H45 ? bmse000702 1 H46 H46 ? bmse000702 1 H47 H47 ? bmse000702 1 H48 H48 ? bmse000702 1 H49 H49 ? bmse000702 1 H50 H50 ? bmse000702 1 H51 H51 ? bmse000702 1 H52 H52 ? bmse000702 1 H53 H53 ? bmse000702 1 H54 H54 ? bmse000702 1 H55 H55 ? bmse000702 1 H56 H56 ? bmse000702 1 H57 H57 ? bmse000702 1 H58 H58 ? bmse000702 1 H59 H59 ? bmse000702 1 H60 H60 ? bmse000702 1 H61 H61 ? bmse000702 1 H62 H62 ? bmse000702 1 H63 H63 ? bmse000702 1 H64 H64 ? bmse000702 1 H65 H65 ? bmse000702 1 H66 H66 ? bmse000702 1 H67 H67 ? bmse000702 1 H68 H68 ? bmse000702 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 O1 C17 ? bmse000702 1 2 covalent SING O1 H64 ? bmse000702 1 3 covalent SING O2 C24 ? bmse000702 1 4 covalent SING O2 H65 ? bmse000702 1 5 covalent SING O3 C28 ? bmse000702 1 6 covalent SING O3 H68 ? bmse000702 1 7 covalent DOUB O4 C28 ? bmse000702 1 8 covalent SING C5 C6 ? bmse000702 1 9 covalent SING C5 C7 ? bmse000702 1 10 covalent SING C5 C14 ? bmse000702 1 11 covalent SING C5 H29 ? bmse000702 1 12 covalent SING C6 C10 ? bmse000702 1 13 covalent SING C6 C12 ? bmse000702 1 14 covalent SING C6 C19 ? bmse000702 1 15 covalent SING C7 C8 ? bmse000702 1 16 covalent SING C7 C15 ? bmse000702 1 17 covalent SING C7 H30 ? bmse000702 1 18 covalent SING C8 C9 ? bmse000702 1 19 covalent SING C8 C13 ? bmse000702 1 20 covalent SING C8 H31 ? bmse000702 1 21 covalent SING C9 C11 ? bmse000702 1 22 covalent SING C9 C18 ? bmse000702 1 23 covalent SING C9 C22 ? bmse000702 1 24 covalent SING C10 C16 ? bmse000702 1 25 covalent SING C10 C21 ? bmse000702 1 26 covalent SING C10 H32 ? bmse000702 1 27 covalent SING C11 C17 ? bmse000702 1 28 covalent SING C11 C20 ? bmse000702 1 29 covalent SING C11 H33 ? bmse000702 1 30 covalent SING C12 C13 ? bmse000702 1 31 covalent SING C12 H34 ? bmse000702 1 32 covalent SING C12 H35 ? bmse000702 1 33 covalent SING C13 H36 ? bmse000702 1 34 covalent SING C13 H37 ? bmse000702 1 35 covalent SING C14 C16 ? bmse000702 1 36 covalent SING C14 H38 ? bmse000702 1 37 covalent SING C14 H39 ? bmse000702 1 38 covalent SING C15 C17 ? bmse000702 1 39 covalent SING C15 H40 ? bmse000702 1 40 covalent SING C15 H41 ? bmse000702 1 41 covalent SING C16 H42 ? bmse000702 1 42 covalent SING C16 H43 ? bmse000702 1 43 covalent SING C17 H44 ? bmse000702 1 44 covalent SING C18 C23 ? bmse000702 1 45 covalent SING C18 H45 ? bmse000702 1 46 covalent SING C18 H46 ? bmse000702 1 47 covalent SING C19 H47 ? bmse000702 1 48 covalent SING C19 H48 ? bmse000702 1 49 covalent SING C19 H49 ? bmse000702 1 50 covalent SING C20 C24 ? bmse000702 1 51 covalent SING C20 H50 ? bmse000702 1 52 covalent SING C20 H51 ? bmse000702 1 53 covalent SING C21 C25 ? bmse000702 1 54 covalent SING C21 C26 ? bmse000702 1 55 covalent SING C21 H52 ? bmse000702 1 56 covalent SING C22 H53 ? bmse000702 1 57 covalent SING C22 H54 ? bmse000702 1 58 covalent SING C22 H55 ? bmse000702 1 59 covalent SING C23 C24 ? bmse000702 1 60 covalent SING C23 H56 ? bmse000702 1 61 covalent SING C23 H57 ? bmse000702 1 62 covalent SING C24 H58 ? bmse000702 1 63 covalent SING C25 C27 ? bmse000702 1 64 covalent SING C25 H59 ? bmse000702 1 65 covalent SING C25 H60 ? bmse000702 1 66 covalent SING C26 H61 ? bmse000702 1 67 covalent SING C26 H62 ? bmse000702 1 68 covalent SING C26 H63 ? bmse000702 1 69 covalent SING C27 C28 ? bmse000702 1 70 covalent SING C27 H66 ? bmse000702 1 71 covalent SING C27 H67 ? bmse000702 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 111677839 sid ? "hyodeoxycholic acid" ? "matching entry" ? bmse000702 1 no PubChem 16219478 cid ? "hyodeoxycholic acid" ? "matching entry" ? bmse000702 1 no PubChem 40722612 sid ? "hyodeoxycholic acid" ? "matching entry" ? bmse000702 1 no PubChem 24895601 sid ? "hyodeoxycholic acid" ? "matching entry" ? bmse000702 1 no Sigma-Aldrich H3878_SIGMA ? ? "hyodeoxycholic acid" ? "matching entry" ? bmse000702 1 no ChemSpider 17346802 ? ? "hyodeoxycholic acid" ? "matching entry" ? bmse000702 1 yes MMCD cq_10767 ? ? "hyodeoxycholic acid" ? "matching entry" ? bmse000702 1 yes MDL MFCD00003681 ? ? "hyodeoxycholic acid" ? "matching entry" ? bmse000702 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 bmse000702 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000702 _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 "hyodeoxycholic acid" "natural abundance" 1 $hyodeoxycholic-acid ? Solute Saturated ? ? 1 ? Sigma "hyodeoxycholic acid" n/a bmse000702 1 2 ethanol "100% deuterated" 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000702 1 3 TMS ? 1 ? ? Reference 0.5 ? ? % ? ? ? ? bmse000702 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 bmse000702 _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 bmse000702 1 temperature 298 ? K bmse000702 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000702 _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" ? ? bmse000702 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000702 1 Processing bmse000702 1 "Data analysis" bmse000702 1 "Peak picking" bmse000702 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000702 _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" ? ? bmse000702 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000702 2 Processing bmse000702 2 "Data analysis" bmse000702 2 "Peak picking" bmse000702 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000702 _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." ? ? bmse000702 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000702 3 "Peak picking" bmse000702 3 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000702 _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 bmse000702 _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 ? ? bmse000702 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000702 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000702 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000702 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000702 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000702 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000702 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000702 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/hyodeoxycholic_acid/nmr/bmse000702/1H/ "Time-domain (raw spectral data)" ? bmse000702 1 1 standards/hyodeoxycholic_acid/nmr/bmse000702/spectra_png/1H.png "Spectral image" ? bmse000702 1 2 standards/hyodeoxycholic_acid/nmr/bmse000702/HH_TOCSY/ "Time-domain (raw spectral data)" ? bmse000702 1 2 standards/hyodeoxycholic_acid/nmr/bmse000702/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000702 1 3 standards/hyodeoxycholic_acid/nmr/bmse000702/13C/ "Time-domain (raw spectral data)" ? bmse000702 1 3 standards/hyodeoxycholic_acid/nmr/bmse000702/spectra_png/13C.png "Spectral image" ? bmse000702 1 4 standards/hyodeoxycholic_acid/nmr/bmse000702/DEPT_90/ "Time-domain (raw spectral data)" ? bmse000702 1 4 standards/hyodeoxycholic_acid/nmr/bmse000702/spectra_png/DEPT_90.png "Spectral image" ? bmse000702 1 5 standards/hyodeoxycholic_acid/nmr/bmse000702/DEPT_135/ "Time-domain (raw spectral data)" ? bmse000702 1 5 standards/hyodeoxycholic_acid/nmr/bmse000702/spectra_png/DEPT_135.png "Spectral image" ? bmse000702 1 6 standards/hyodeoxycholic_acid/nmr/bmse000702/1H_13C_HSQC/ "Time-domain (raw spectral data)" ? bmse000702 1 6 standards/hyodeoxycholic_acid/nmr/bmse000702/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000702 1 7 standards/hyodeoxycholic_acid/nmr/bmse000702/1H_13C_HMBC/ "Time-domain (raw spectral data)" ? bmse000702 1 7 standards/hyodeoxycholic_acid/nmr/bmse000702/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000702 1 8 standards/hyodeoxycholic_acid/nmr/bmse000702/HH_COSY/ "Time-domain (raw spectral data)" ? bmse000702 1 8 standards/hyodeoxycholic_acid/nmr/bmse000702/spectra_png/HH_COSY.png "Spectral image" ? bmse000702 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 bmse000702 _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 ? ? ? bmse000702 1 C 13 TMS "methyl carbon" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000702 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 bmse000702 _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.Chem_shift_1H_err ? _Assigned_chem_shift_list.Chem_shift_13C_err ? _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 bmse000702 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000702 1 3 "1D 13C" 1 $sample_1 bmse000702 1 4 "1D DEPT90" 1 $sample_1 bmse000702 1 5 "1D DEPT135" 1 $sample_1 bmse000702 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000702 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000702 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000702 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_2 ? ? bmse000702 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 C5 C 13 57.199 ? ? 4 ? ? ? C5 ? bmse000702 1 2 1 1 1 C6 C 13 43.615 ? ? 1 ? ? ? C6 ? bmse000702 1 3 1 1 1 C7 C 13 35.825 ? ? 4 ? ? ? C7 ? bmse000702 1 4 1 1 1 C8 C 13 40.837 ? ? 1 ? ? ? C8 ? bmse000702 1 5 1 1 1 C9 C 13 40.966 ? ? 1 ? ? ? C9 ? bmse000702 1 6 1 1 1 C10 C 13 57.199 ? ? 4 ? ? ? C10 ? bmse000702 1 7 1 1 1 C11 C 13 49.452 ? ? 1 ? ? ? C11 ? bmse000702 1 8 1 1 1 C12 C 13 35.599 ? ? 4 ? ? ? C12 ? bmse000702 1 9 1 1 1 C13 C 13 36.552 ? ? 4 ? ? ? C13 ? bmse000702 1 10 1 1 1 C14 C 13 35.220 ? ? 4 ? ? ? C14 ? bmse000702 1 11 1 1 1 C15 C 13 31.896 ? ? 4 ? ? ? C15 ? bmse000702 1 12 1 1 1 C16 C 13 31.775 ? ? 4 ? ? ? C16 ? bmse000702 1 13 1 1 1 C17 C 13 68.013 ? ? 1 ? ? ? C17 ? bmse000702 1 14 1 1 1 C18 C 13 30.844 ? ? 4 ? ? ? C18 ? bmse000702 1 15 1 1 1 C19 C 13 12.364 ? ? 1 ? ? ? C19 ? bmse000702 1 16 1 1 1 C20 C 13 29.650 ? ? 4 ? ? ? C20 ? bmse000702 1 17 1 1 1 C21 C 13 36.289 ? ? 4 ? ? ? C21 ? bmse000702 1 18 1 1 1 C22 C 13 24.008 ? ? 1 ? ? ? C22 ? bmse000702 1 19 1 1 1 C23 C 13 28.849 ? ? 4 ? ? ? C23 ? bmse000702 1 20 1 1 1 C24 C 13 71.808 ? ? 1 ? ? ? C24 ? bmse000702 1 21 1 1 1 C25 C 13 24.991 ? ? 4 ? ? ? C25 ? bmse000702 1 22 1 1 1 C26 C 13 18.645 ? ? 1 ? ? ? C26 ? bmse000702 1 23 1 1 1 C27 C 13 21.577 ? ? 4 ? ? ? C27 ? bmse000702 1 24 1 1 1 C28 C 13 177.099 ? ? 1 ? ? ? C28 ? bmse000702 1 25 1 1 1 H29 H 1 1.909 ? ? 4 ? ? ? H29 ? bmse000702 1 26 1 1 1 H30 H 1 1.795 ? ? 4 ? ? ? H30 ? bmse000702 1 27 1 1 1 H31 H 1 1.602 ? ? 4 ? ? ? H31 ? bmse000702 1 28 1 1 1 H32 H 1 1.276 ? ? 4 ? ? ? H32 ? bmse000702 1 29 1 1 1 H33 H 1 1.031 ? ? 4 ? ? ? H33 ? bmse000702 1 30 1 1 1 H34 H 1 2.014 ? ? 1 ? ? ? H34 ? bmse000702 1 31 1 1 1 H35 H 1 2.014 ? ? 1 ? ? ? H35 ? bmse000702 1 32 1 1 1 H36 H 1 1.909 ? ? 4 ? ? ? H36 ? bmse000702 1 33 1 1 1 H37 H 1 1.795 ? ? 4 ? ? ? H37 ? bmse000702 1 34 1 1 1 H38 H 1 1.602 ? ? 4 ? ? ? H38 ? bmse000702 1 35 1 1 1 H39 H 1 1.276 ? ? 4 ? ? ? H39 ? bmse000702 1 36 1 1 1 H40 H 1 1.031 ? ? 4 ? ? ? H40 ? bmse000702 1 37 1 1 1 H41 H 1 1.909 ? ? 4 ? ? ? H41 ? bmse000702 1 38 1 1 1 H42 H 1 1.795 ? ? 4 ? ? ? H42 ? bmse000702 1 39 1 1 1 H43 H 1 1.602 ? ? 4 ? ? ? H43 ? bmse000702 1 40 1 1 1 H44 H 1 4.003 ? ? 1 ? ? ? H44 ? bmse000702 1 41 1 1 1 H45 H 1 1.276 ? ? 4 ? ? ? H45 ? bmse000702 1 42 1 1 1 H46 H 1 1.031 ? ? 4 ? ? ? H46 ? bmse000702 1 43 1 1 1 H47 H 1 0.682 ? ? 1 ? ? ? H47 ? bmse000702 1 44 1 1 1 H48 H 1 0.682 ? ? 1 ? ? ? H48 ? bmse000702 1 45 1 1 1 H49 H 1 0.682 ? ? 1 ? ? ? H49 ? bmse000702 1 46 1 1 1 H50 H 1 1.909 ? ? 4 ? ? ? H50 ? bmse000702 1 47 1 1 1 H51 H 1 1.795 ? ? 4 ? ? ? H51 ? bmse000702 1 48 1 1 1 H52 H 1 1.602 ? ? 4 ? ? ? H52 ? bmse000702 1 49 1 1 1 H53 H 1 0.915 ? ? 1 ? ? ? H53 ? bmse000702 1 50 1 1 1 H54 H 1 0.915 ? ? 1 ? ? ? H54 ? bmse000702 1 51 1 1 1 H55 H 1 0.915 ? ? 1 ? ? ? H55 ? bmse000702 1 52 1 1 1 H56 H 1 1.276 ? ? 4 ? ? ? H56 ? bmse000702 1 53 1 1 1 H57 H 1 1.031 ? ? 4 ? ? ? H57 ? bmse000702 1 54 1 1 1 H58 H 1 3.503 ? ? 1 ? ? ? H58 ? bmse000702 1 55 1 1 1 H59 H 1 1.909 ? ? 4 ? ? ? H59 ? bmse000702 1 56 1 1 1 H60 H 1 1.795 ? ? 4 ? ? ? H60 ? bmse000702 1 57 1 1 1 H61 H 1 0.949 ? ? 1 ? ? ? H61 ? bmse000702 1 58 1 1 1 H62 H 1 0.949 ? ? 1 ? ? ? H62 ? bmse000702 1 59 1 1 1 H63 H 1 0.949 ? ? 1 ? ? ? H63 ? bmse000702 1 60 1 1 1 H64 H 1 1.795 ? ? 4 ? ? ? H64 ? bmse000702 1 61 1 1 1 H65 H 1 1.795 ? ? 4 ? ? ? H65 ? bmse000702 1 62 1 1 1 H66 H 1 2.298 ? ? 1 ? ? ? H66 ? bmse000702 1 63 1 1 1 H67 H 1 2.173 ? ? 1 ? ? ? H67 ? bmse000702 1 64 1 1 1 H68 H 1 1.795 ? ? ? ? ? ? H68 4 bmse000702 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 3 bmse000702 1 1 17 bmse000702 1 2 8 bmse000702 1 2 9 bmse000702 1 2 10 bmse000702 1 2 11 bmse000702 1 2 12 bmse000702 1 2 14 bmse000702 1 2 16 bmse000702 1 2 19 bmse000702 1 2 21 bmse000702 1 2 23 bmse000702 1 3 25 bmse000702 1 3 26 bmse000702 1 3 27 bmse000702 1 3 28 bmse000702 1 3 29 bmse000702 1 3 32 bmse000702 1 3 33 bmse000702 1 3 34 bmse000702 1 3 35 bmse000702 1 3 36 bmse000702 1 3 37 bmse000702 1 3 38 bmse000702 1 3 39 bmse000702 1 3 41 bmse000702 1 3 42 bmse000702 1 3 46 bmse000702 1 3 47 bmse000702 1 3 48 bmse000702 1 3 52 bmse000702 1 3 53 bmse000702 1 3 55 bmse000702 1 3 56 bmse000702 1 4 62 bmse000702 1 4 63 bmse000702 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 bmse000702 _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 ? ? bmse000702 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 ? ? bmse000702 1 2 $software_2 ? ? bmse000702 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000702 1 2 ? ? bmse000702 1 3 ? ? bmse000702 1 4 ? ? bmse000702 1 5 ? ? bmse000702 1 6 ? ? bmse000702 1 7 ? ? bmse000702 1 8 ? ? bmse000702 1 9 ? ? bmse000702 1 10 ? ? bmse000702 1 11 ? ? bmse000702 1 12 ? ? bmse000702 1 13 ? ? bmse000702 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 ? integration bmse000702 1 2 1 ? integration bmse000702 1 3 1 ? integration bmse000702 1 4 1 ? integration bmse000702 1 5 1 ? integration bmse000702 1 6 2 ? integration bmse000702 1 7 2 ? integration bmse000702 1 8 4 ? integration bmse000702 1 9 15 ? integration bmse000702 1 10 1 ? integration bmse000702 1 11 3 ? integration bmse000702 1 12 3 ? integration bmse000702 1 13 3 ? integration bmse000702 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.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.003 ? m bmse000702 1 2 1 3.503 ? hpt bmse000702 1 3 1 2.298 ? m bmse000702 1 4 1 2.173 ? m bmse000702 1 5 1 2.014 ? m bmse000702 1 6 1 1.909 ? m bmse000702 1 7 1 1.795 ? m bmse000702 1 8 1 1.602 ? m bmse000702 1 9 1 1.276 ? m bmse000702 1 10 1 1.031 ? m bmse000702 1 11 1 0.949 ? d bmse000702 1 12 1 0.915 ? s bmse000702 1 13 1 0.682 ? s bmse000702 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_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 ? ? 4.003 ? ? ? 1 1 1 H44 ? bmse000702 1 2 1 ? ? 3.503 ? ? ? 1 1 1 H58 ? bmse000702 1 3 1 ? ? 2.298 ? ? ? 1 1 1 H66 ? bmse000702 1 3 1 ? ? 2.298 ? ? ? 1 1 1 H67 ? bmse000702 1 4 1 ? ? 2.173 ? ? ? 1 1 1 H66 ? bmse000702 1 4 1 ? ? 2.173 ? ? ? 1 1 1 H67 ? bmse000702 1 5 1 ? ? 2.014 ? ? ? 1 1 1 H34 ? bmse000702 1 5 1 ? ? 2.014 ? ? ? 1 1 1 H35 ? bmse000702 1 6 1 ? ? 1.909 ? ? ? 1 1 1 H29 ? bmse000702 1 6 1 ? ? 1.909 ? ? ? 1 1 1 H30 ? bmse000702 1 6 1 ? ? 1.909 ? ? ? 1 1 1 H31 ? bmse000702 1 6 1 ? ? 1.909 ? ? ? 1 1 1 H32 ? bmse000702 1 6 1 ? ? 1.909 ? ? ? 1 1 1 H33 ? bmse000702 1 6 1 ? ? 1.909 ? ? ? 1 1 1 H36 ? bmse000702 1 6 1 ? ? 1.909 ? ? ? 1 1 1 H37 ? bmse000702 1 6 1 ? ? 1.909 ? ? ? 1 1 1 H38 ? bmse000702 1 6 1 ? ? 1.909 ? ? ? 1 1 1 H39 ? bmse000702 1 6 1 ? ? 1.909 ? ? ? 1 1 1 H40 ? bmse000702 1 6 1 ? ? 1.909 ? ? ? 1 1 1 H41 ? bmse000702 1 6 1 ? ? 1.909 ? ? ? 1 1 1 H42 ? bmse000702 1 6 1 ? ? 1.909 ? ? ? 1 1 1 H43 ? bmse000702 1 6 1 ? ? 1.909 ? ? ? 1 1 1 H45 ? bmse000702 1 6 1 ? ? 1.909 ? ? ? 1 1 1 H46 ? bmse000702 1 6 1 ? ? 1.909 ? ? ? 1 1 1 H50 ? bmse000702 1 6 1 ? ? 1.909 ? ? ? 1 1 1 H51 ? bmse000702 1 6 1 ? ? 1.909 ? ? ? 1 1 1 H55 ? bmse000702 1 6 1 ? ? 1.909 ? ? ? 1 1 1 H56 ? bmse000702 1 6 1 ? ? 1.909 ? ? ? 1 1 1 H59 ? bmse000702 1 6 1 ? ? 1.909 ? ? ? 1 1 1 H60 ? bmse000702 1 6 1 ? ? 1.909 ? ? ? 1 1 1 H64 ? bmse000702 1 6 1 ? ? 1.909 ? ? ? 1 1 1 H65 ? bmse000702 1 6 1 ? ? 1.909 ? ? ? 1 1 1 H68 ? bmse000702 1 7 1 ? ? 1.795 ? ? ? 1 1 1 H29 ? bmse000702 1 7 1 ? ? 1.795 ? ? ? 1 1 1 H30 ? bmse000702 1 7 1 ? ? 1.795 ? ? ? 1 1 1 H31 ? bmse000702 1 7 1 ? ? 1.795 ? ? ? 1 1 1 H32 ? bmse000702 1 7 1 ? ? 1.795 ? ? ? 1 1 1 H33 ? bmse000702 1 7 1 ? ? 1.795 ? ? ? 1 1 1 H36 ? bmse000702 1 7 1 ? ? 1.795 ? ? ? 1 1 1 H37 ? bmse000702 1 7 1 ? ? 1.795 ? ? ? 1 1 1 H38 ? bmse000702 1 7 1 ? ? 1.795 ? ? ? 1 1 1 H39 ? bmse000702 1 7 1 ? ? 1.795 ? ? ? 1 1 1 H40 ? bmse000702 1 7 1 ? ? 1.795 ? ? ? 1 1 1 H41 ? bmse000702 1 7 1 ? ? 1.795 ? ? ? 1 1 1 H42 ? bmse000702 1 7 1 ? ? 1.795 ? ? ? 1 1 1 H43 ? bmse000702 1 7 1 ? ? 1.795 ? ? ? 1 1 1 H45 ? bmse000702 1 7 1 ? ? 1.795 ? ? ? 1 1 1 H46 ? bmse000702 1 7 1 ? ? 1.795 ? ? ? 1 1 1 H50 ? bmse000702 1 7 1 ? ? 1.795 ? ? ? 1 1 1 H51 ? bmse000702 1 7 1 ? ? 1.795 ? ? ? 1 1 1 H55 ? bmse000702 1 7 1 ? ? 1.795 ? ? ? 1 1 1 H56 ? bmse000702 1 7 1 ? ? 1.795 ? ? ? 1 1 1 H59 ? bmse000702 1 7 1 ? ? 1.795 ? ? ? 1 1 1 H60 ? bmse000702 1 7 1 ? ? 1.795 ? ? ? 1 1 1 H64 ? bmse000702 1 7 1 ? ? 1.795 ? ? ? 1 1 1 H65 ? bmse000702 1 7 1 ? ? 1.795 ? ? ? 1 1 1 H68 ? bmse000702 1 8 1 ? ? 1.602 ? ? ? 1 1 1 H29 ? bmse000702 1 8 1 ? ? 1.602 ? ? ? 1 1 1 H30 ? bmse000702 1 8 1 ? ? 1.602 ? ? ? 1 1 1 H31 ? bmse000702 1 8 1 ? ? 1.602 ? ? ? 1 1 1 H32 ? bmse000702 1 8 1 ? ? 1.602 ? ? ? 1 1 1 H33 ? bmse000702 1 8 1 ? ? 1.602 ? ? ? 1 1 1 H36 ? bmse000702 1 8 1 ? ? 1.602 ? ? ? 1 1 1 H37 ? bmse000702 1 8 1 ? ? 1.602 ? ? ? 1 1 1 H38 ? bmse000702 1 8 1 ? ? 1.602 ? ? ? 1 1 1 H39 ? bmse000702 1 8 1 ? ? 1.602 ? ? ? 1 1 1 H40 ? bmse000702 1 8 1 ? ? 1.602 ? ? ? 1 1 1 H41 ? bmse000702 1 8 1 ? ? 1.602 ? ? ? 1 1 1 H42 ? bmse000702 1 8 1 ? ? 1.602 ? ? ? 1 1 1 H43 ? bmse000702 1 8 1 ? ? 1.602 ? ? ? 1 1 1 H45 ? bmse000702 1 8 1 ? ? 1.602 ? ? ? 1 1 1 H46 ? bmse000702 1 8 1 ? ? 1.602 ? ? ? 1 1 1 H50 ? bmse000702 1 8 1 ? ? 1.602 ? ? ? 1 1 1 H51 ? bmse000702 1 8 1 ? ? 1.602 ? ? ? 1 1 1 H55 ? bmse000702 1 8 1 ? ? 1.602 ? ? ? 1 1 1 H56 ? bmse000702 1 8 1 ? ? 1.602 ? ? ? 1 1 1 H59 ? bmse000702 1 8 1 ? ? 1.602 ? ? ? 1 1 1 H60 ? bmse000702 1 8 1 ? ? 1.602 ? ? ? 1 1 1 H64 ? bmse000702 1 8 1 ? ? 1.602 ? ? ? 1 1 1 H65 ? bmse000702 1 8 1 ? ? 1.602 ? ? ? 1 1 1 H68 ? bmse000702 1 9 1 ? ? 1.276 ? ? ? 1 1 1 H29 ? bmse000702 1 9 1 ? ? 1.276 ? ? ? 1 1 1 H30 ? bmse000702 1 9 1 ? ? 1.276 ? ? ? 1 1 1 H31 ? bmse000702 1 9 1 ? ? 1.276 ? ? ? 1 1 1 H32 ? bmse000702 1 9 1 ? ? 1.276 ? ? ? 1 1 1 H33 ? bmse000702 1 9 1 ? ? 1.276 ? ? ? 1 1 1 H36 ? bmse000702 1 9 1 ? ? 1.276 ? ? ? 1 1 1 H37 ? bmse000702 1 9 1 ? ? 1.276 ? ? ? 1 1 1 H38 ? bmse000702 1 9 1 ? ? 1.276 ? ? ? 1 1 1 H39 ? bmse000702 1 9 1 ? ? 1.276 ? ? ? 1 1 1 H40 ? bmse000702 1 9 1 ? ? 1.276 ? ? ? 1 1 1 H41 ? bmse000702 1 9 1 ? ? 1.276 ? ? ? 1 1 1 H42 ? bmse000702 1 9 1 ? ? 1.276 ? ? ? 1 1 1 H43 ? bmse000702 1 9 1 ? ? 1.276 ? ? ? 1 1 1 H45 ? bmse000702 1 9 1 ? ? 1.276 ? ? ? 1 1 1 H46 ? bmse000702 1 9 1 ? ? 1.276 ? ? ? 1 1 1 H50 ? bmse000702 1 9 1 ? ? 1.276 ? ? ? 1 1 1 H51 ? bmse000702 1 9 1 ? ? 1.276 ? ? ? 1 1 1 H55 ? bmse000702 1 9 1 ? ? 1.276 ? ? ? 1 1 1 H56 ? bmse000702 1 9 1 ? ? 1.276 ? ? ? 1 1 1 H59 ? bmse000702 1 9 1 ? ? 1.276 ? ? ? 1 1 1 H60 ? bmse000702 1 9 1 ? ? 1.276 ? ? ? 1 1 1 H64 ? bmse000702 1 9 1 ? ? 1.276 ? ? ? 1 1 1 H65 ? bmse000702 1 9 1 ? ? 1.276 ? ? ? 1 1 1 H68 ? bmse000702 1 10 1 ? ? 1.031 ? ? ? 1 1 1 H29 ? bmse000702 1 10 1 ? ? 1.031 ? ? ? 1 1 1 H30 ? bmse000702 1 10 1 ? ? 1.031 ? ? ? 1 1 1 H31 ? bmse000702 1 10 1 ? ? 1.031 ? ? ? 1 1 1 H32 ? bmse000702 1 10 1 ? ? 1.031 ? ? ? 1 1 1 H33 ? bmse000702 1 10 1 ? ? 1.031 ? ? ? 1 1 1 H36 ? bmse000702 1 10 1 ? ? 1.031 ? ? ? 1 1 1 H37 ? bmse000702 1 10 1 ? ? 1.031 ? ? ? 1 1 1 H38 ? bmse000702 1 10 1 ? ? 1.031 ? ? ? 1 1 1 H39 ? bmse000702 1 10 1 ? ? 1.031 ? ? ? 1 1 1 H40 ? bmse000702 1 10 1 ? ? 1.031 ? ? ? 1 1 1 H41 ? bmse000702 1 10 1 ? ? 1.031 ? ? ? 1 1 1 H42 ? bmse000702 1 10 1 ? ? 1.031 ? ? ? 1 1 1 H43 ? bmse000702 1 10 1 ? ? 1.031 ? ? ? 1 1 1 H45 ? bmse000702 1 10 1 ? ? 1.031 ? ? ? 1 1 1 H46 ? bmse000702 1 10 1 ? ? 1.031 ? ? ? 1 1 1 H50 ? bmse000702 1 10 1 ? ? 1.031 ? ? ? 1 1 1 H51 ? bmse000702 1 10 1 ? ? 1.031 ? ? ? 1 1 1 H55 ? bmse000702 1 10 1 ? ? 1.031 ? ? ? 1 1 1 H56 ? bmse000702 1 10 1 ? ? 1.031 ? ? ? 1 1 1 H59 ? bmse000702 1 10 1 ? ? 1.031 ? ? ? 1 1 1 H60 ? bmse000702 1 10 1 ? ? 1.031 ? ? ? 1 1 1 H64 ? bmse000702 1 10 1 ? ? 1.031 ? ? ? 1 1 1 H65 ? bmse000702 1 10 1 ? ? 1.031 ? ? ? 1 1 1 H68 ? bmse000702 1 11 1 ? ? 0.949 ? ? ? 1 1 1 H61 ? bmse000702 1 11 1 ? ? 0.949 ? ? ? 1 1 1 H62 ? bmse000702 1 11 1 ? ? 0.949 ? ? ? 1 1 1 H63 ? bmse000702 1 12 1 ? ? 0.915 ? ? ? 1 1 1 H53 ? bmse000702 1 12 1 ? ? 0.915 ? ? ? 1 1 1 H54 ? bmse000702 1 12 1 ? ? 0.915 ? ? ? 1 1 1 H55 ? bmse000702 1 13 1 ? ? 0.682 ? ? ? 1 1 1 H47 ? bmse000702 1 13 1 ? ? 0.682 ? ? ? 1 1 1 H48 ? bmse000702 1 13 1 ? ? 0.682 ? ? ? 1 1 1 H49 ? bmse000702 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 ? ? bmse000702 1 2 ? ? bmse000702 1 3 ? ? bmse000702 1 4 ? ? bmse000702 1 5 ? ? bmse000702 1 6 ? ? bmse000702 1 7 ? ? bmse000702 1 8 ? ? bmse000702 1 9 ? ? bmse000702 1 10 ? ? bmse000702 1 11 ? ? bmse000702 1 12 ? ? bmse000702 1 13 ? ? bmse000702 1 14 ? ? bmse000702 1 15 ? ? bmse000702 1 16 ? ? bmse000702 1 17 ? ? bmse000702 1 18 ? ? bmse000702 1 19 ? ? bmse000702 1 20 ? ? bmse000702 1 21 ? ? bmse000702 1 22 ? ? bmse000702 1 23 ? ? bmse000702 1 24 ? ? bmse000702 1 25 ? ? bmse000702 1 26 ? ? bmse000702 1 27 ? ? bmse000702 1 28 ? ? bmse000702 1 29 ? ? bmse000702 1 30 ? ? bmse000702 1 31 ? ? bmse000702 1 32 ? ? bmse000702 1 33 ? ? bmse000702 1 34 ? ? bmse000702 1 35 ? ? bmse000702 1 36 ? ? bmse000702 1 37 ? ? bmse000702 1 38 ? ? bmse000702 1 39 ? ? bmse000702 1 40 ? ? bmse000702 1 41 ? ? bmse000702 1 42 ? ? bmse000702 1 43 ? ? bmse000702 1 44 ? ? bmse000702 1 45 ? ? bmse000702 1 46 ? ? bmse000702 1 47 ? ? bmse000702 1 48 ? ? bmse000702 1 49 ? ? bmse000702 1 50 ? ? bmse000702 1 51 ? ? bmse000702 1 52 ? ? bmse000702 1 53 ? ? bmse000702 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 8.693 ? Height bmse000702 1 2 7.443 ? Height bmse000702 1 3 8.796 ? Height bmse000702 1 4 4.788 ? Height bmse000702 1 5 6.822 ? Height bmse000702 1 6 8.941 ? Height bmse000702 1 7 6.696 ? Height bmse000702 1 8 2.698 ? Height bmse000702 1 9 3.933 ? Height bmse000702 1 10 4.397 ? Height bmse000702 1 11 8.455 ? Height bmse000702 1 12 6.496 ? Height bmse000702 1 13 6.603 ? Height bmse000702 1 14 5.047 ? Height bmse000702 1 15 8.322 ? Height bmse000702 1 16 8.176 ? Height bmse000702 1 17 5.209 ? Height bmse000702 1 18 10.477 ? Height bmse000702 1 19 9.220 ? Height bmse000702 1 20 11.225 ? Height bmse000702 1 21 14.931 ? Height bmse000702 1 22 7.343 ? Height bmse000702 1 23 13.250 ? Height bmse000702 1 24 9.792 ? Height bmse000702 1 25 22.821 ? Height bmse000702 1 26 22.335 ? Height bmse000702 1 27 8.309 ? Height bmse000702 1 28 9.979 ? Height bmse000702 1 29 30.155 ? Height bmse000702 1 30 29.535 ? Height bmse000702 1 31 14.649 ? Height bmse000702 1 32 14.241 ? Height bmse000702 1 33 16.602 ? Height bmse000702 1 34 16.925 ? Height bmse000702 1 35 12.395 ? Height bmse000702 1 36 10.275 ? Height bmse000702 1 37 7.979 ? Height bmse000702 1 38 8.898 ? Height bmse000702 1 39 7.475 ? Height bmse000702 1 40 7.497 ? Height bmse000702 1 41 20.640 ? Height bmse000702 1 42 25.396 ? Height bmse000702 1 43 24.288 ? Height bmse000702 1 44 23.206 ? Height bmse000702 1 45 17.763 ? Height bmse000702 1 46 35.386 ? Height bmse000702 1 47 5.957 ? Height bmse000702 1 48 9.821 ? Height bmse000702 1 49 4.803 ? Height bmse000702 1 50 53.771 ? Height bmse000702 1 51 51.058 ? Height bmse000702 1 52 97.678 ? Height bmse000702 1 53 96.771 ? Height bmse000702 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 4.013 ? bmse000702 1 2 1 4.000 ? bmse000702 1 3 1 3.989 ? bmse000702 1 4 1 3.523 ? bmse000702 1 5 1 3.509 ? bmse000702 1 6 1 3.501 ? bmse000702 1 7 1 3.492 ? bmse000702 1 8 1 2.326 ? bmse000702 1 9 1 2.316 ? bmse000702 1 10 1 2.307 ? bmse000702 1 11 1 2.296 ? bmse000702 1 12 1 2.286 ? bmse000702 1 13 1 2.277 ? bmse000702 1 14 1 2.267 ? bmse000702 1 15 1 2.187 ? bmse000702 1 16 1 2.172 ? bmse000702 1 17 1 2.157 ? bmse000702 1 18 1 2.023 ? bmse000702 1 19 1 2.004 ? bmse000702 1 20 1 1.922 ? bmse000702 1 21 1 1.908 ? bmse000702 1 22 1 1.816 ? bmse000702 1 23 1 1.790 ? bmse000702 1 24 1 1.761 ? bmse000702 1 25 1 1.642 ? bmse000702 1 26 1 1.628 ? bmse000702 1 27 1 1.587 ? bmse000702 1 28 1 1.561 ? bmse000702 1 29 1 1.440 ? bmse000702 1 30 1 1.423 ? bmse000702 1 31 1 1.396 ? bmse000702 1 32 1 1.372 ? bmse000702 1 33 1 1.355 ? bmse000702 1 34 1 1.331 ? bmse000702 1 35 1 1.307 ? bmse000702 1 36 1 1.298 ? bmse000702 1 37 1 1.288 ? bmse000702 1 38 1 1.279 ? bmse000702 1 39 1 1.270 ? bmse000702 1 40 1 1.249 ? bmse000702 1 41 1 1.210 ? bmse000702 1 42 1 1.193 ? bmse000702 1 43 1 1.169 ? bmse000702 1 44 1 1.156 ? bmse000702 1 45 1 1.137 ? bmse000702 1 46 1 1.109 ? bmse000702 1 47 1 1.058 ? bmse000702 1 48 1 1.033 ? bmse000702 1 49 1 1.005 ? bmse000702 1 50 1 0.954 ? bmse000702 1 51 1 0.941 ? bmse000702 1 52 1 0.915 ? bmse000702 1 53 1 0.682 ? bmse000702 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 bmse000702 _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 ? ? bmse000702 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 ? ? bmse000702 2 2 $software_2 ? ? bmse000702 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000702 2 2 ? ? bmse000702 2 3 ? ? bmse000702 2 4 ? ? bmse000702 2 5 ? ? bmse000702 2 6 ? ? bmse000702 2 7 ? ? bmse000702 2 8 ? ? bmse000702 2 9 ? ? bmse000702 2 10 ? ? bmse000702 2 11 ? ? bmse000702 2 12 ? ? bmse000702 2 13 ? ? bmse000702 2 14 ? ? bmse000702 2 15 ? ? bmse000702 2 16 ? ? bmse000702 2 17 ? ? bmse000702 2 18 ? ? bmse000702 2 19 ? ? bmse000702 2 20 ? ? bmse000702 2 21 ? ? bmse000702 2 22 ? ? bmse000702 2 23 ? ? bmse000702 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.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 177.099 ? ? bmse000702 2 2 1 71.808 ? ? bmse000702 2 3 1 68.013 ? ? bmse000702 2 4 1 57.199 ? ? bmse000702 2 5 1 49.452 ? ? bmse000702 2 6 1 43.615 ? ? bmse000702 2 7 1 40.966 ? ? bmse000702 2 8 1 40.837 ? ? bmse000702 2 9 1 36.599 ? ? bmse000702 2 10 1 36.552 ? ? bmse000702 2 11 1 36.289 ? ? bmse000702 2 12 1 35.825 ? ? bmse000702 2 13 1 35.22 ? ? bmse000702 2 14 1 31.896 ? ? bmse000702 2 15 1 31.775 ? ? bmse000702 2 16 1 30.844 ? ? bmse000702 2 17 1 29.65 ? ? bmse000702 2 18 1 28.849 ? ? bmse000702 2 19 1 24.991 ? ? bmse000702 2 20 1 24.008 ? ? bmse000702 2 21 1 21.577 ? ? bmse000702 2 22 1 18.645 ? ? bmse000702 2 23 1 12.364 ? ? bmse000702 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_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 ? ? 177.099 ? ? ? 1 1 1 C28 ? bmse000702 2 2 1 ? ? 71.808 ? ? ? 1 1 1 C24 ? bmse000702 2 3 1 ? ? 68.013 ? ? ? 1 1 1 C17 ? bmse000702 2 4 1 ? ? 57.199 ? ? ? 1 1 1 C5 ? bmse000702 2 4 1 ? ? 57.199 ? ? ? 1 1 1 C10 ? bmse000702 2 5 1 ? ? 49.452 ? ? ? 1 1 1 C11 ? bmse000702 2 6 1 ? ? 43.615 ? ? ? 1 1 1 C6 ? bmse000702 2 7 1 ? ? 40.966 ? ? ? 1 1 1 C9 ? bmse000702 2 8 1 ? ? 40.837 ? ? ? 1 1 1 C8 ? bmse000702 2 9 1 ? ? 36.599 ? ? ? 1 1 1 C12 ? bmse000702 2 9 1 ? ? 36.599 ? ? ? 1 1 1 C13 ? bmse000702 2 9 1 ? ? 36.599 ? ? ? 1 1 1 C14 ? bmse000702 2 9 1 ? ? 36.599 ? ? ? 1 1 1 C15 ? bmse000702 2 9 1 ? ? 36.599 ? ? ? 1 1 1 C16 ? bmse000702 2 9 1 ? ? 36.599 ? ? ? 1 1 1 C18 ? bmse000702 2 9 1 ? ? 36.599 ? ? ? 1 1 1 C20 ? bmse000702 2 9 1 ? ? 36.599 ? ? ? 1 1 1 C23 ? bmse000702 2 9 1 ? ? 36.599 ? ? ? 1 1 1 C25 ? bmse000702 2 9 1 ? ? 36.599 ? ? ? 1 1 1 C27 ? bmse000702 2 10 1 ? ? 36.552 ? ? ? 1 1 1 C12 ? bmse000702 2 10 1 ? ? 36.552 ? ? ? 1 1 1 C13 ? bmse000702 2 10 1 ? ? 36.552 ? ? ? 1 1 1 C14 ? bmse000702 2 10 1 ? ? 36.552 ? ? ? 1 1 1 C15 ? bmse000702 2 10 1 ? ? 36.552 ? ? ? 1 1 1 C16 ? bmse000702 2 10 1 ? ? 36.552 ? ? ? 1 1 1 C18 ? bmse000702 2 10 1 ? ? 36.552 ? ? ? 1 1 1 C20 ? bmse000702 2 10 1 ? ? 36.552 ? ? ? 1 1 1 C23 ? bmse000702 2 10 1 ? ? 36.552 ? ? ? 1 1 1 C25 ? bmse000702 2 10 1 ? ? 36.552 ? ? ? 1 1 1 C27 ? bmse000702 2 11 1 ? ? 36.289 ? ? ? 1 1 1 C21 ? bmse000702 2 11 1 ? ? 36.289 ? ? ? 1 1 1 C7 ? bmse000702 2 12 1 ? ? 35.825 ? ? ? 1 1 1 C21 ? bmse000702 2 12 1 ? ? 35.825 ? ? ? 1 1 1 C7 ? bmse000702 2 13 1 ? ? 35.22 ? ? ? 1 1 1 C12 ? bmse000702 2 13 1 ? ? 35.22 ? ? ? 1 1 1 C13 ? bmse000702 2 13 1 ? ? 35.22 ? ? ? 1 1 1 C14 ? bmse000702 2 13 1 ? ? 35.22 ? ? ? 1 1 1 C15 ? bmse000702 2 13 1 ? ? 35.22 ? ? ? 1 1 1 C16 ? bmse000702 2 13 1 ? ? 35.22 ? ? ? 1 1 1 C18 ? bmse000702 2 13 1 ? ? 35.22 ? ? ? 1 1 1 C20 ? bmse000702 2 13 1 ? ? 35.22 ? ? ? 1 1 1 C23 ? bmse000702 2 13 1 ? ? 35.22 ? ? ? 1 1 1 C25 ? bmse000702 2 13 1 ? ? 35.22 ? ? ? 1 1 1 C27 ? bmse000702 2 14 1 ? ? 31.896 ? ? ? 1 1 1 C12 ? bmse000702 2 14 1 ? ? 31.896 ? ? ? 1 1 1 C13 ? bmse000702 2 14 1 ? ? 31.896 ? ? ? 1 1 1 C14 ? bmse000702 2 14 1 ? ? 31.896 ? ? ? 1 1 1 C15 ? bmse000702 2 14 1 ? ? 31.896 ? ? ? 1 1 1 C16 ? bmse000702 2 14 1 ? ? 31.896 ? ? ? 1 1 1 C18 ? bmse000702 2 14 1 ? ? 31.896 ? ? ? 1 1 1 C20 ? bmse000702 2 14 1 ? ? 31.896 ? ? ? 1 1 1 C23 ? bmse000702 2 14 1 ? ? 31.896 ? ? ? 1 1 1 C25 ? bmse000702 2 14 1 ? ? 31.896 ? ? ? 1 1 1 C27 ? bmse000702 2 15 1 ? ? 31.775 ? ? ? 1 1 1 C12 ? bmse000702 2 15 1 ? ? 31.775 ? ? ? 1 1 1 C13 ? bmse000702 2 15 1 ? ? 31.775 ? ? ? 1 1 1 C14 ? bmse000702 2 15 1 ? ? 31.775 ? ? ? 1 1 1 C15 ? bmse000702 2 15 1 ? ? 31.775 ? ? ? 1 1 1 C16 ? bmse000702 2 15 1 ? ? 31.775 ? ? ? 1 1 1 C18 ? bmse000702 2 15 1 ? ? 31.775 ? ? ? 1 1 1 C20 ? bmse000702 2 15 1 ? ? 31.775 ? ? ? 1 1 1 C23 ? bmse000702 2 15 1 ? ? 31.775 ? ? ? 1 1 1 C25 ? bmse000702 2 15 1 ? ? 31.775 ? ? ? 1 1 1 C27 ? bmse000702 2 16 1 ? ? 30.844 ? ? ? 1 1 1 C12 ? bmse000702 2 16 1 ? ? 30.844 ? ? ? 1 1 1 C13 ? bmse000702 2 16 1 ? ? 30.844 ? ? ? 1 1 1 C14 ? bmse000702 2 16 1 ? ? 30.844 ? ? ? 1 1 1 C15 ? bmse000702 2 16 1 ? ? 30.844 ? ? ? 1 1 1 C16 ? bmse000702 2 16 1 ? ? 30.844 ? ? ? 1 1 1 C18 ? bmse000702 2 16 1 ? ? 30.844 ? ? ? 1 1 1 C20 ? bmse000702 2 16 1 ? ? 30.844 ? ? ? 1 1 1 C23 ? bmse000702 2 16 1 ? ? 30.844 ? ? ? 1 1 1 C25 ? bmse000702 2 16 1 ? ? 30.844 ? ? ? 1 1 1 C27 ? bmse000702 2 17 1 ? ? 29.65 ? ? ? 1 1 1 C12 ? bmse000702 2 17 1 ? ? 29.65 ? ? ? 1 1 1 C13 ? bmse000702 2 17 1 ? ? 29.65 ? ? ? 1 1 1 C14 ? bmse000702 2 17 1 ? ? 29.65 ? ? ? 1 1 1 C15 ? bmse000702 2 17 1 ? ? 29.65 ? ? ? 1 1 1 C16 ? bmse000702 2 17 1 ? ? 29.65 ? ? ? 1 1 1 C18 ? bmse000702 2 17 1 ? ? 29.65 ? ? ? 1 1 1 C20 ? bmse000702 2 17 1 ? ? 29.65 ? ? ? 1 1 1 C23 ? bmse000702 2 17 1 ? ? 29.65 ? ? ? 1 1 1 C25 ? bmse000702 2 17 1 ? ? 29.65 ? ? ? 1 1 1 C27 ? bmse000702 2 18 1 ? ? 28.849 ? ? ? 1 1 1 C12 ? bmse000702 2 18 1 ? ? 28.849 ? ? ? 1 1 1 C13 ? bmse000702 2 18 1 ? ? 28.849 ? ? ? 1 1 1 C14 ? bmse000702 2 18 1 ? ? 28.849 ? ? ? 1 1 1 C15 ? bmse000702 2 18 1 ? ? 28.849 ? ? ? 1 1 1 C16 ? bmse000702 2 18 1 ? ? 28.849 ? ? ? 1 1 1 C18 ? bmse000702 2 18 1 ? ? 28.849 ? ? ? 1 1 1 C20 ? bmse000702 2 18 1 ? ? 28.849 ? ? ? 1 1 1 C23 ? bmse000702 2 18 1 ? ? 28.849 ? ? ? 1 1 1 C25 ? bmse000702 2 18 1 ? ? 28.849 ? ? ? 1 1 1 C27 ? bmse000702 2 19 1 ? ? 24.991 ? ? ? 1 1 1 C12 ? bmse000702 2 19 1 ? ? 24.991 ? ? ? 1 1 1 C13 ? bmse000702 2 19 1 ? ? 24.991 ? ? ? 1 1 1 C14 ? bmse000702 2 19 1 ? ? 24.991 ? ? ? 1 1 1 C15 ? bmse000702 2 19 1 ? ? 24.991 ? ? ? 1 1 1 C16 ? bmse000702 2 19 1 ? ? 24.991 ? ? ? 1 1 1 C18 ? bmse000702 2 19 1 ? ? 24.991 ? ? ? 1 1 1 C20 ? bmse000702 2 19 1 ? ? 24.991 ? ? ? 1 1 1 C23 ? bmse000702 2 19 1 ? ? 24.991 ? ? ? 1 1 1 C25 ? bmse000702 2 19 1 ? ? 24.991 ? ? ? 1 1 1 C27 ? bmse000702 2 20 1 ? ? 24.008 ? ? ? 1 1 1 C22 ? bmse000702 2 21 1 ? ? 21.577 ? ? ? 1 1 1 C12 ? bmse000702 2 21 1 ? ? 21.577 ? ? ? 1 1 1 C13 ? bmse000702 2 21 1 ? ? 21.577 ? ? ? 1 1 1 C14 ? bmse000702 2 21 1 ? ? 21.577 ? ? ? 1 1 1 C15 ? bmse000702 2 21 1 ? ? 21.577 ? ? ? 1 1 1 C16 ? bmse000702 2 21 1 ? ? 21.577 ? ? ? 1 1 1 C18 ? bmse000702 2 21 1 ? ? 21.577 ? ? ? 1 1 1 C20 ? bmse000702 2 21 1 ? ? 21.577 ? ? ? 1 1 1 C23 ? bmse000702 2 21 1 ? ? 21.577 ? ? ? 1 1 1 C25 ? bmse000702 2 21 1 ? ? 21.577 ? ? ? 1 1 1 C27 ? bmse000702 2 22 1 ? ? 18.645 ? ? ? 1 1 1 C26 ? bmse000702 2 23 1 ? ? 12.364 ? ? ? 1 1 1 C19 ? bmse000702 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 ? ? bmse000702 2 2 ? ? bmse000702 2 3 ? ? bmse000702 2 4 ? ? bmse000702 2 5 ? ? bmse000702 2 6 ? ? bmse000702 2 7 ? ? bmse000702 2 8 ? ? bmse000702 2 9 ? ? bmse000702 2 10 ? ? bmse000702 2 11 ? ? bmse000702 2 12 ? ? bmse000702 2 13 ? ? bmse000702 2 14 ? ? bmse000702 2 15 ? ? bmse000702 2 16 ? ? bmse000702 2 17 ? ? bmse000702 2 18 ? ? bmse000702 2 19 ? ? bmse000702 2 20 ? ? bmse000702 2 21 ? ? bmse000702 2 22 ? ? bmse000702 2 23 ? ? bmse000702 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 11.315 ? Height bmse000702 2 2 9.495 ? Height bmse000702 2 3 10.574 ? Height bmse000702 2 4 13.124 ? Height bmse000702 2 5 10.266 ? Height bmse000702 2 6 14.922 ? Height bmse000702 2 7 9.832 ? Height bmse000702 2 8 12.907 ? Height bmse000702 2 9 8.680 ? Height bmse000702 2 10 10.302 ? Height bmse000702 2 11 12.744 ? Height bmse000702 2 12 12.908 ? Height bmse000702 2 13 8.795 ? Height bmse000702 2 14 9.561 ? Height bmse000702 2 15 12.253 ? Height bmse000702 2 16 7.273 ? Height bmse000702 2 17 7.997 ? Height bmse000702 2 18 8.006 ? Height bmse000702 2 19 8.986 ? Height bmse000702 2 20 14.470 ? Height bmse000702 2 21 8.618 ? Height bmse000702 2 22 13.947 ? Height bmse000702 2 23 18.813 ? Height bmse000702 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 1 177.122 ? bmse000702 2 2 1 71.822 ? bmse000702 2 3 1 68.018 ? bmse000702 2 4 1 57.213 ? bmse000702 2 5 1 49.466 ? bmse000702 2 6 1 43.625 ? bmse000702 2 7 1 40.979 ? bmse000702 2 8 1 40.851 ? bmse000702 2 9 1 36.609 ? bmse000702 2 10 1 36.546 ? bmse000702 2 11 1 36.294 ? bmse000702 2 12 1 35.833 ? bmse000702 2 13 1 35.220 ? bmse000702 2 14 1 31.895 ? bmse000702 2 15 1 31.789 ? bmse000702 2 16 1 30.853 ? bmse000702 2 17 1 29.663 ? bmse000702 2 18 1 28.858 ? bmse000702 2 19 1 25.001 ? bmse000702 2 20 1 24.018 ? bmse000702 2 21 1 21.574 ? bmse000702 2 22 1 18.655 ? bmse000702 2 23 1 12.376 ? bmse000702 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 bmse000702 _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 ? ? bmse000702 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 ? ? bmse000702 3 2 $software_2 ? ? bmse000702 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000702 3 2 ? ? bmse000702 3 3 ? ? bmse000702 3 4 ? ? bmse000702 3 5 ? ? bmse000702 3 6 ? ? bmse000702 3 7 ? ? bmse000702 3 8 ? ? bmse000702 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.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 71.807 ? ? bmse000702 3 2 1 68.013 ? ? bmse000702 3 3 1 57.199 ? ? bmse000702 3 4 1 57.095 ? ? bmse000702 3 5 1 49.451 ? ? bmse000702 3 6 1 40.836 ? ? bmse000702 3 7 1 36.287 ? ? bmse000702 3 8 1 35.824 ? ? bmse000702 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_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 ? ? 71.807 ? ? ? 1 1 1 C24 ? bmse000702 3 2 1 ? ? 68.013 ? ? ? 1 1 1 C17 ? bmse000702 3 3 1 ? ? 57.199 ? ? ? 1 1 1 C5 ? bmse000702 3 3 1 ? ? 57.199 ? ? ? 1 1 1 C10 ? bmse000702 3 4 1 ? ? 57.095 ? ? ? 1 1 1 C5 ? bmse000702 3 4 1 ? ? 57.095 ? ? ? 1 1 1 C10 ? bmse000702 3 5 1 ? ? 49.451 ? ? ? 1 1 1 C11 ? bmse000702 3 6 1 ? ? 40.836 ? ? ? 1 1 1 C8 ? bmse000702 3 7 1 ? ? 36.287 ? ? ? 1 1 1 C21 ? bmse000702 3 7 1 ? ? 36.287 ? ? ? 1 1 1 C7 ? bmse000702 3 8 1 ? ? 35.824 ? ? ? 1 1 1 C21 ? bmse000702 3 8 1 ? ? 35.824 ? ? ? 1 1 1 C7 ? bmse000702 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 bmse000702 _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 ? ? bmse000702 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 ? ? bmse000702 4 2 $software_2 ? ? bmse000702 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000702 4 2 ? ? bmse000702 4 3 ? ? bmse000702 4 4 ? ? bmse000702 4 5 ? ? bmse000702 4 6 ? ? bmse000702 4 7 ? ? bmse000702 4 8 ? ? bmse000702 4 9 ? ? bmse000702 4 10 ? ? bmse000702 4 11 ? ? bmse000702 4 12 ? ? bmse000702 4 13 ? ? bmse000702 4 14 ? ? bmse000702 4 15 ? ? bmse000702 4 16 ? ? bmse000702 4 17 ? ? bmse000702 4 18 ? ? bmse000702 4 19 ? ? bmse000702 4 20 ? ? bmse000702 4 21 ? ? bmse000702 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 71.807 ? positive ? ? bmse000702 4 2 1 68.012 ? positive ? ? bmse000702 4 3 1 57.199 ? positive ? ? bmse000702 4 4 1 57.095 ? positive ? ? bmse000702 4 5 1 49.451 ? positive ? ? bmse000702 4 6 1 40.966 ? negative ? ? bmse000702 4 7 1 40.836 ? positive ? ? bmse000702 4 8 1 36.597 ? negative ? ? bmse000702 4 9 1 36.287 ? positive ? ? bmse000702 4 10 1 35.824 ? positive ? ? bmse000702 4 11 1 35.22 ? negative ? ? bmse000702 4 12 1 31.896 ? negative ? ? bmse000702 4 13 1 31.775 ? negative ? ? bmse000702 4 14 1 30.843 ? negative ? ? bmse000702 4 15 1 29.648 ? negative ? ? bmse000702 4 16 1 28.848 ? negative ? ? bmse000702 4 17 1 24.99 ? negative ? ? bmse000702 4 18 1 24.007 ? positive ? ? bmse000702 4 19 1 21.576 ? negative ? ? bmse000702 4 20 1 18.645 ? positive ? ? bmse000702 4 21 1 12.363 ? positive ? ? bmse000702 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_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 ? ? 71.807 ? ? ? 1 1 1 C24 ? bmse000702 4 2 1 ? ? 68.012 ? ? ? 1 1 1 C17 ? bmse000702 4 3 1 ? ? 57.199 ? ? ? 1 1 1 C5 ? bmse000702 4 3 1 ? ? 57.199 ? ? ? 1 1 1 C10 ? bmse000702 4 4 1 ? ? 57.095 ? ? ? 1 1 1 C5 ? bmse000702 4 4 1 ? ? 57.095 ? ? ? 1 1 1 C10 ? bmse000702 4 5 1 ? ? 49.451 ? ? ? 1 1 1 C11 ? bmse000702 4 6 1 ? ? 40.966 ? ? ? 1 1 1 C12 ? bmse000702 4 7 1 ? ? 40.836 ? ? ? 1 1 1 C8 ? bmse000702 4 8 1 ? ? 36.597 ? ? ? 1 1 1 C12 ? bmse000702 4 8 1 ? ? 36.597 ? ? ? 1 1 1 C13 ? bmse000702 4 8 1 ? ? 36.597 ? ? ? 1 1 1 C14 ? bmse000702 4 8 1 ? ? 36.597 ? ? ? 1 1 1 C15 ? bmse000702 4 8 1 ? ? 36.597 ? ? ? 1 1 1 C16 ? bmse000702 4 8 1 ? ? 36.597 ? ? ? 1 1 1 C18 ? bmse000702 4 8 1 ? ? 36.597 ? ? ? 1 1 1 C20 ? bmse000702 4 8 1 ? ? 36.597 ? ? ? 1 1 1 C23 ? bmse000702 4 8 1 ? ? 36.597 ? ? ? 1 1 1 C25 ? bmse000702 4 8 1 ? ? 36.597 ? ? ? 1 1 1 C27 ? bmse000702 4 9 1 ? ? 36.287 ? ? ? 1 1 1 C21 ? bmse000702 4 9 1 ? ? 36.287 ? ? ? 1 1 1 C7 ? bmse000702 4 10 1 ? ? 35.824 ? ? ? 1 1 1 C21 ? bmse000702 4 10 1 ? ? 35.824 ? ? ? 1 1 1 C7 ? bmse000702 4 11 1 ? ? 35.22 ? ? ? 1 1 1 C12 ? bmse000702 4 11 1 ? ? 35.22 ? ? ? 1 1 1 C13 ? bmse000702 4 11 1 ? ? 35.22 ? ? ? 1 1 1 C14 ? bmse000702 4 11 1 ? ? 35.22 ? ? ? 1 1 1 C15 ? bmse000702 4 11 1 ? ? 35.22 ? ? ? 1 1 1 C16 ? bmse000702 4 11 1 ? ? 35.22 ? ? ? 1 1 1 C18 ? bmse000702 4 11 1 ? ? 35.22 ? ? ? 1 1 1 C20 ? bmse000702 4 11 1 ? ? 35.22 ? ? ? 1 1 1 C23 ? bmse000702 4 11 1 ? ? 35.22 ? ? ? 1 1 1 C25 ? bmse000702 4 11 1 ? ? 35.22 ? ? ? 1 1 1 C27 ? bmse000702 4 12 1 ? ? 31.896 ? ? ? 1 1 1 C12 ? bmse000702 4 12 1 ? ? 31.896 ? ? ? 1 1 1 C13 ? bmse000702 4 12 1 ? ? 31.896 ? ? ? 1 1 1 C14 ? bmse000702 4 12 1 ? ? 31.896 ? ? ? 1 1 1 C15 ? bmse000702 4 12 1 ? ? 31.896 ? ? ? 1 1 1 C16 ? bmse000702 4 12 1 ? ? 31.896 ? ? ? 1 1 1 C18 ? bmse000702 4 12 1 ? ? 31.896 ? ? ? 1 1 1 C20 ? bmse000702 4 12 1 ? ? 31.896 ? ? ? 1 1 1 C23 ? bmse000702 4 12 1 ? ? 31.896 ? ? ? 1 1 1 C25 ? bmse000702 4 12 1 ? ? 31.896 ? ? ? 1 1 1 C27 ? bmse000702 4 13 1 ? ? 31.775 ? ? ? 1 1 1 C12 ? bmse000702 4 13 1 ? ? 31.775 ? ? ? 1 1 1 C13 ? bmse000702 4 13 1 ? ? 31.775 ? ? ? 1 1 1 C14 ? bmse000702 4 13 1 ? ? 31.775 ? ? ? 1 1 1 C15 ? bmse000702 4 13 1 ? ? 31.775 ? ? ? 1 1 1 C16 ? bmse000702 4 13 1 ? ? 31.775 ? ? ? 1 1 1 C18 ? bmse000702 4 13 1 ? ? 31.775 ? ? ? 1 1 1 C20 ? bmse000702 4 13 1 ? ? 31.775 ? ? ? 1 1 1 C23 ? bmse000702 4 13 1 ? ? 31.775 ? ? ? 1 1 1 C25 ? bmse000702 4 13 1 ? ? 31.775 ? ? ? 1 1 1 C27 ? bmse000702 4 14 1 ? ? 30.843 ? ? ? 1 1 1 C12 ? bmse000702 4 14 1 ? ? 30.843 ? ? ? 1 1 1 C13 ? bmse000702 4 14 1 ? ? 30.843 ? ? ? 1 1 1 C14 ? bmse000702 4 14 1 ? ? 30.843 ? ? ? 1 1 1 C15 ? bmse000702 4 14 1 ? ? 30.843 ? ? ? 1 1 1 C16 ? bmse000702 4 14 1 ? ? 30.843 ? ? ? 1 1 1 C18 ? bmse000702 4 14 1 ? ? 30.843 ? ? ? 1 1 1 C20 ? bmse000702 4 14 1 ? ? 30.843 ? ? ? 1 1 1 C23 ? bmse000702 4 14 1 ? ? 30.843 ? ? ? 1 1 1 C25 ? bmse000702 4 14 1 ? ? 30.843 ? ? ? 1 1 1 C27 ? bmse000702 4 15 1 ? ? 29.648 ? ? ? 1 1 1 C12 ? bmse000702 4 15 1 ? ? 29.648 ? ? ? 1 1 1 C13 ? bmse000702 4 15 1 ? ? 29.648 ? ? ? 1 1 1 C14 ? bmse000702 4 15 1 ? ? 29.648 ? ? ? 1 1 1 C15 ? bmse000702 4 15 1 ? ? 29.648 ? ? ? 1 1 1 C16 ? bmse000702 4 15 1 ? ? 29.648 ? ? ? 1 1 1 C18 ? bmse000702 4 15 1 ? ? 29.648 ? ? ? 1 1 1 C20 ? bmse000702 4 15 1 ? ? 29.648 ? ? ? 1 1 1 C23 ? bmse000702 4 15 1 ? ? 29.648 ? ? ? 1 1 1 C25 ? bmse000702 4 15 1 ? ? 29.648 ? ? ? 1 1 1 C27 ? bmse000702 4 16 1 ? ? 28.848 ? ? ? 1 1 1 C12 ? bmse000702 4 16 1 ? ? 28.848 ? ? ? 1 1 1 C13 ? bmse000702 4 16 1 ? ? 28.848 ? ? ? 1 1 1 C14 ? bmse000702 4 16 1 ? ? 28.848 ? ? ? 1 1 1 C15 ? bmse000702 4 16 1 ? ? 28.848 ? ? ? 1 1 1 C16 ? bmse000702 4 16 1 ? ? 28.848 ? ? ? 1 1 1 C18 ? bmse000702 4 16 1 ? ? 28.848 ? ? ? 1 1 1 C20 ? bmse000702 4 16 1 ? ? 28.848 ? ? ? 1 1 1 C23 ? bmse000702 4 16 1 ? ? 28.848 ? ? ? 1 1 1 C25 ? bmse000702 4 16 1 ? ? 28.848 ? ? ? 1 1 1 C27 ? bmse000702 4 17 1 ? ? 24.99 ? ? ? 1 1 1 C12 ? bmse000702 4 17 1 ? ? 24.99 ? ? ? 1 1 1 C13 ? bmse000702 4 17 1 ? ? 24.99 ? ? ? 1 1 1 C14 ? bmse000702 4 17 1 ? ? 24.99 ? ? ? 1 1 1 C15 ? bmse000702 4 17 1 ? ? 24.99 ? ? ? 1 1 1 C16 ? bmse000702 4 17 1 ? ? 24.99 ? ? ? 1 1 1 C18 ? bmse000702 4 17 1 ? ? 24.99 ? ? ? 1 1 1 C20 ? bmse000702 4 17 1 ? ? 24.99 ? ? ? 1 1 1 C23 ? bmse000702 4 17 1 ? ? 24.99 ? ? ? 1 1 1 C25 ? bmse000702 4 17 1 ? ? 24.99 ? ? ? 1 1 1 C27 ? bmse000702 4 18 1 ? ? 24.007 ? ? ? 1 1 1 C22 ? bmse000702 4 19 1 ? ? 21.576 ? ? ? 1 1 1 C12 ? bmse000702 4 19 1 ? ? 21.576 ? ? ? 1 1 1 C13 ? bmse000702 4 19 1 ? ? 21.576 ? ? ? 1 1 1 C14 ? bmse000702 4 19 1 ? ? 21.576 ? ? ? 1 1 1 C15 ? bmse000702 4 19 1 ? ? 21.576 ? ? ? 1 1 1 C16 ? bmse000702 4 19 1 ? ? 21.576 ? ? ? 1 1 1 C18 ? bmse000702 4 19 1 ? ? 21.576 ? ? ? 1 1 1 C20 ? bmse000702 4 19 1 ? ? 21.576 ? ? ? 1 1 1 C23 ? bmse000702 4 19 1 ? ? 21.576 ? ? ? 1 1 1 C25 ? bmse000702 4 19 1 ? ? 21.576 ? ? ? 1 1 1 C27 ? bmse000702 4 20 1 ? ? 18.645 ? ? ? 1 1 1 C26 ? bmse000702 4 21 1 ? ? 12.363 ? ? ? 1 1 1 C19 ? bmse000702 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 bmse000702 _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 ? ? bmse000702 5 2 C 13 "Full C" ? 18854.049891114 ? ? bmse000702 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 ? ? bmse000702 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000702 5 2 ? ? bmse000702 5 3 ? ? bmse000702 5 4 ? ? bmse000702 5 5 ? ? bmse000702 5 6 ? ? bmse000702 5 7 ? ? bmse000702 5 8 ? ? bmse000702 5 9 ? ? bmse000702 5 10 ? ? bmse000702 5 11 ? ? bmse000702 5 12 ? ? bmse000702 5 13 ? ? bmse000702 5 14 ? ? bmse000702 5 15 ? ? bmse000702 5 16 ? ? bmse000702 5 17 ? ? bmse000702 5 18 ? ? bmse000702 5 19 ? ? bmse000702 5 20 ? ? bmse000702 5 21 ? ? bmse000702 5 22 ? ? bmse000702 5 23 ? ? bmse000702 5 24 ? ? bmse000702 5 25 ? ? bmse000702 5 26 ? ? bmse000702 5 27 ? ? bmse000702 5 28 ? ? bmse000702 5 29 ? ? bmse000702 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.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 3.517 ? ? bmse000702 5 1 2 71.799 ? ? bmse000702 5 2 1 4.007 ? ? bmse000702 5 2 2 68.038 ? ? bmse000702 5 3 1 1.154 ? ? bmse000702 5 3 2 57.049 ? ? bmse000702 5 4 1 1.580 ? ? bmse000702 5 4 2 49.391 ? ? bmse000702 5 5 1 2.012 ? ? bmse000702 5 5 2 40.866 ? ? bmse000702 5 6 1 1.207 ? ? bmse000702 5 6 2 40.878 ? ? bmse000702 5 7 1 1.435 ? ? bmse000702 5 7 2 40.743 ? ? bmse000702 5 8 1 1.778 ? ? bmse000702 5 8 2 36.486 ? ? bmse000702 5 9 1 1.035 ? ? bmse000702 5 9 2 36.472 ? ? bmse000702 5 10 1 1.448 ? ? bmse000702 5 10 2 35.980 ? ? bmse000702 5 11 1 1.636 ? ? bmse000702 5 11 2 35.178 ? ? bmse000702 5 12 1 1.187 ? ? bmse000702 5 12 2 35.164 ? ? bmse000702 5 13 1 1.815 ? ? bmse000702 5 13 2 31.890 ? ? bmse000702 5 14 1 1.290 ? ? bmse000702 5 14 2 31.890 ? ? bmse000702 5 15 1 2.299 ? ? bmse000702 5 15 2 31.810 ? ? bmse000702 5 16 1 2.185 ? ? bmse000702 5 16 2 31.810 ? ? bmse000702 5 17 1 1.649 ? ? bmse000702 5 17 2 30.754 ? ? bmse000702 5 18 1 1.344 ? ? bmse000702 5 18 2 30.754 ? ? bmse000702 5 19 1 1.916 ? ? bmse000702 5 19 2 29.585 ? ? bmse000702 5 20 1 1.391 ? ? bmse000702 5 20 2 29.600 ? ? bmse000702 5 21 1 1.905 ? ? bmse000702 5 21 2 28.772 ? ? bmse000702 5 22 1 1.339 ? ? bmse000702 5 22 2 28.772 ? ? bmse000702 5 23 1 1.643 ? ? bmse000702 5 23 2 24.913 ? ? bmse000702 5 24 1 1.121 ? ? bmse000702 5 24 2 24.913 ? ? bmse000702 5 25 1 0.914 ? ? bmse000702 5 25 2 23.947 ? ? bmse000702 5 26 1 1.430 ? ? bmse000702 5 26 2 21.544 ? ? bmse000702 5 27 1 1.213 ? ? bmse000702 5 27 2 21.581 ? ? bmse000702 5 28 1 0.948 ? ? bmse000702 5 28 2 18.606 ? ? bmse000702 5 29 1 0.680 ? ? bmse000702 5 29 2 12.343 ? ? bmse000702 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_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 ? ? 3.517 ? ? ? 1 1 1 H58 ? bmse000702 5 1 2 ? ? 71.799 ? ? ? 1 1 1 C24 ? bmse000702 5 2 1 ? ? 4.007 ? ? ? 1 1 1 H44 "Long range coupling with peak(s) to c22" bmse000702 5 2 2 ? ? 68.038 ? ? ? 1 1 1 C17 "Long range coupling with peak(s) to c22" bmse000702 5 3 1 ? ? 1.154 ? ? ? 1 1 1 H29 ? bmse000702 5 3 1 ? ? 1.154 ? ? ? 1 1 1 H32 ? bmse000702 5 3 2 ? ? 57.049 ? ? ? 1 1 1 C5 ? bmse000702 5 3 2 ? ? 57.049 ? ? ? 1 1 1 C10 ? bmse000702 5 4 1 ? ? 1.580 ? ? ? 1 1 1 H33 ? bmse000702 5 4 2 ? ? 49.391 ? ? ? 1 1 1 C11 ? bmse000702 5 5 1 ? ? 2.012 ? ? ? 1 1 1 H34 ? bmse000702 5 5 1 ? ? 2.012 ? ? ? 1 1 1 H35 ? bmse000702 5 5 2 ? ? 40.866 ? ? ? 1 1 1 C12 ? bmse000702 5 6 1 ? ? 1.207 ? ? ? 1 1 1 H34 ? bmse000702 5 6 1 ? ? 1.207 ? ? ? 1 1 1 H35 ? bmse000702 5 6 2 ? ? 40.878 ? ? ? 1 1 1 C12 ? bmse000702 5 7 1 ? ? 1.435 ? ? ? 1 1 1 H31 ? bmse000702 5 7 2 ? ? 40.743 ? ? ? 1 1 1 C8 ? bmse000702 5 8 1 ? ? 1.778 ? ? ? 1 1 1 H29 ? bmse000702 5 8 1 ? ? 1.778 ? ? ? 1 1 1 H30 ? bmse000702 5 8 1 ? ? 1.778 ? ? ? 1 1 1 H31 ? bmse000702 5 8 1 ? ? 1.778 ? ? ? 1 1 1 H32 ? bmse000702 5 8 1 ? ? 1.778 ? ? ? 1 1 1 H33 ? bmse000702 5 8 1 ? ? 1.778 ? ? ? 1 1 1 H36 ? bmse000702 5 8 1 ? ? 1.778 ? ? ? 1 1 1 H37 ? bmse000702 5 8 1 ? ? 1.778 ? ? ? 1 1 1 H38 ? bmse000702 5 8 1 ? ? 1.778 ? ? ? 1 1 1 H39 ? bmse000702 5 8 1 ? ? 1.778 ? ? ? 1 1 1 H40 ? bmse000702 5 8 1 ? ? 1.778 ? ? ? 1 1 1 H41 ? bmse000702 5 8 1 ? ? 1.778 ? ? ? 1 1 1 H42 ? bmse000702 5 8 1 ? ? 1.778 ? ? ? 1 1 1 H43 ? bmse000702 5 8 1 ? ? 1.778 ? ? ? 1 1 1 H45 ? bmse000702 5 8 1 ? ? 1.778 ? ? ? 1 1 1 H46 ? bmse000702 5 8 1 ? ? 1.778 ? ? ? 1 1 1 H50 ? bmse000702 5 8 1 ? ? 1.778 ? ? ? 1 1 1 H51 ? bmse000702 5 8 1 ? ? 1.778 ? ? ? 1 1 1 H55 ? bmse000702 5 8 1 ? ? 1.778 ? ? ? 1 1 1 H56 ? bmse000702 5 8 1 ? ? 1.778 ? ? ? 1 1 1 H59 ? bmse000702 5 8 1 ? ? 1.778 ? ? ? 1 1 1 H60 ? bmse000702 5 8 1 ? ? 1.778 ? ? ? 1 1 1 H64 ? bmse000702 5 8 1 ? ? 1.778 ? ? ? 1 1 1 H65 ? bmse000702 5 8 1 ? ? 1.778 ? ? ? 1 1 1 H68 ? bmse000702 5 8 2 ? ? 36.486 ? ? ? 1 1 1 C12 ? bmse000702 5 8 2 ? ? 36.486 ? ? ? 1 1 1 C13 ? bmse000702 5 8 2 ? ? 36.486 ? ? ? 1 1 1 C14 ? bmse000702 5 8 2 ? ? 36.486 ? ? ? 1 1 1 C15 ? bmse000702 5 8 2 ? ? 36.486 ? ? ? 1 1 1 C16 ? bmse000702 5 8 2 ? ? 36.486 ? ? ? 1 1 1 C18 ? bmse000702 5 8 2 ? ? 36.486 ? ? ? 1 1 1 C20 ? bmse000702 5 8 2 ? ? 36.486 ? ? ? 1 1 1 C23 ? bmse000702 5 8 2 ? ? 36.486 ? ? ? 1 1 1 C25 ? bmse000702 5 9 1 ? ? 1.035 ? ? ? 1 1 1 H29 ? bmse000702 5 9 1 ? ? 1.035 ? ? ? 1 1 1 H30 ? bmse000702 5 9 1 ? ? 1.035 ? ? ? 1 1 1 H31 ? bmse000702 5 9 1 ? ? 1.035 ? ? ? 1 1 1 H32 ? bmse000702 5 9 1 ? ? 1.035 ? ? ? 1 1 1 H33 ? bmse000702 5 9 1 ? ? 1.035 ? ? ? 1 1 1 H36 ? bmse000702 5 9 1 ? ? 1.035 ? ? ? 1 1 1 H37 ? bmse000702 5 9 1 ? ? 1.035 ? ? ? 1 1 1 H38 ? bmse000702 5 9 1 ? ? 1.035 ? ? ? 1 1 1 H39 ? bmse000702 5 9 1 ? ? 1.035 ? ? ? 1 1 1 H40 ? bmse000702 5 9 1 ? ? 1.035 ? ? ? 1 1 1 H41 ? bmse000702 5 9 1 ? ? 1.035 ? ? ? 1 1 1 H42 ? bmse000702 5 9 1 ? ? 1.035 ? ? ? 1 1 1 H43 ? bmse000702 5 9 1 ? ? 1.035 ? ? ? 1 1 1 H45 ? bmse000702 5 9 1 ? ? 1.035 ? ? ? 1 1 1 H46 ? bmse000702 5 9 1 ? ? 1.035 ? ? ? 1 1 1 H50 ? bmse000702 5 9 1 ? ? 1.035 ? ? ? 1 1 1 H51 ? bmse000702 5 9 1 ? ? 1.035 ? ? ? 1 1 1 H55 ? bmse000702 5 9 1 ? ? 1.035 ? ? ? 1 1 1 H56 ? bmse000702 5 9 1 ? ? 1.035 ? ? ? 1 1 1 H59 ? bmse000702 5 9 1 ? ? 1.035 ? ? ? 1 1 1 H60 ? bmse000702 5 9 1 ? ? 1.035 ? ? ? 1 1 1 H64 ? bmse000702 5 9 1 ? ? 1.035 ? ? ? 1 1 1 H65 ? bmse000702 5 9 1 ? ? 1.035 ? ? ? 1 1 1 H68 ? bmse000702 5 9 2 ? ? 36.472 ? ? ? 1 1 1 C12 ? bmse000702 5 9 2 ? ? 36.472 ? ? ? 1 1 1 C13 ? bmse000702 5 9 2 ? ? 36.472 ? ? ? 1 1 1 C14 ? bmse000702 5 9 2 ? ? 36.472 ? ? ? 1 1 1 C15 ? bmse000702 5 9 2 ? ? 36.472 ? ? ? 1 1 1 C16 ? bmse000702 5 9 2 ? ? 36.472 ? ? ? 1 1 1 C18 ? bmse000702 5 9 2 ? ? 36.472 ? ? ? 1 1 1 C20 ? bmse000702 5 9 2 ? ? 36.472 ? ? ? 1 1 1 C23 ? bmse000702 5 9 2 ? ? 36.472 ? ? ? 1 1 1 C25 ? bmse000702 5 10 1 ? ? 1.448 ? ? ? 1 1 1 H29 "broad peak" bmse000702 5 10 1 ? ? 1.448 ? ? ? 1 1 1 H30 "broad peak" bmse000702 5 10 1 ? ? 1.448 ? ? ? 1 1 1 H31 "broad peak" bmse000702 5 10 1 ? ? 1.448 ? ? ? 1 1 1 H32 "broad peak" bmse000702 5 10 1 ? ? 1.448 ? ? ? 1 1 1 H33 "broad peak" bmse000702 5 10 1 ? ? 1.448 ? ? ? 1 1 1 H36 "broad peak" bmse000702 5 10 1 ? ? 1.448 ? ? ? 1 1 1 H37 "broad peak" bmse000702 5 10 1 ? ? 1.448 ? ? ? 1 1 1 H38 "broad peak" bmse000702 5 10 1 ? ? 1.448 ? ? ? 1 1 1 H39 "broad peak" bmse000702 5 10 1 ? ? 1.448 ? ? ? 1 1 1 H40 "broad peak" bmse000702 5 10 1 ? ? 1.448 ? ? ? 1 1 1 H41 "broad peak" bmse000702 5 10 1 ? ? 1.448 ? ? ? 1 1 1 H42 "broad peak" bmse000702 5 10 1 ? ? 1.448 ? ? ? 1 1 1 H43 "broad peak" bmse000702 5 10 1 ? ? 1.448 ? ? ? 1 1 1 H45 "broad peak" bmse000702 5 10 1 ? ? 1.448 ? ? ? 1 1 1 H46 "broad peak" bmse000702 5 10 1 ? ? 1.448 ? ? ? 1 1 1 H50 "broad peak" bmse000702 5 10 1 ? ? 1.448 ? ? ? 1 1 1 H51 "broad peak" bmse000702 5 10 1 ? ? 1.448 ? ? ? 1 1 1 H55 "broad peak" bmse000702 5 10 1 ? ? 1.448 ? ? ? 1 1 1 H56 "broad peak" bmse000702 5 10 1 ? ? 1.448 ? ? ? 1 1 1 H59 "broad peak" bmse000702 5 10 1 ? ? 1.448 ? ? ? 1 1 1 H60 "broad peak" bmse000702 5 10 1 ? ? 1.448 ? ? ? 1 1 1 H64 "broad peak" bmse000702 5 10 1 ? ? 1.448 ? ? ? 1 1 1 H65 "broad peak" bmse000702 5 10 1 ? ? 1.448 ? ? ? 1 1 1 H68 "broad peak" bmse000702 5 10 2 ? ? 35.980 ? ? ? 1 1 1 C21 "broad peak" bmse000702 5 10 2 ? ? 35.980 ? ? ? 1 1 1 C7 "broad peak" bmse000702 5 11 1 ? ? 1.636 ? ? ? 1 1 1 H29 ? bmse000702 5 11 1 ? ? 1.636 ? ? ? 1 1 1 H30 ? bmse000702 5 11 1 ? ? 1.636 ? ? ? 1 1 1 H31 ? bmse000702 5 11 1 ? ? 1.636 ? ? ? 1 1 1 H32 ? bmse000702 5 11 1 ? ? 1.636 ? ? ? 1 1 1 H33 ? bmse000702 5 11 1 ? ? 1.636 ? ? ? 1 1 1 H36 ? bmse000702 5 11 1 ? ? 1.636 ? ? ? 1 1 1 H37 ? bmse000702 5 11 1 ? ? 1.636 ? ? ? 1 1 1 H38 ? bmse000702 5 11 1 ? ? 1.636 ? ? ? 1 1 1 H39 ? bmse000702 5 11 1 ? ? 1.636 ? ? ? 1 1 1 H40 ? bmse000702 5 11 1 ? ? 1.636 ? ? ? 1 1 1 H41 ? bmse000702 5 11 1 ? ? 1.636 ? ? ? 1 1 1 H42 ? bmse000702 5 11 1 ? ? 1.636 ? ? ? 1 1 1 H43 ? bmse000702 5 11 1 ? ? 1.636 ? ? ? 1 1 1 H45 ? bmse000702 5 11 1 ? ? 1.636 ? ? ? 1 1 1 H46 ? bmse000702 5 11 1 ? ? 1.636 ? ? ? 1 1 1 H50 ? bmse000702 5 11 1 ? ? 1.636 ? ? ? 1 1 1 H51 ? bmse000702 5 11 1 ? ? 1.636 ? ? ? 1 1 1 H55 ? bmse000702 5 11 1 ? ? 1.636 ? ? ? 1 1 1 H56 ? bmse000702 5 11 1 ? ? 1.636 ? ? ? 1 1 1 H59 ? bmse000702 5 11 1 ? ? 1.636 ? ? ? 1 1 1 H60 ? bmse000702 5 11 1 ? ? 1.636 ? ? ? 1 1 1 H64 ? bmse000702 5 11 1 ? ? 1.636 ? ? ? 1 1 1 H65 ? bmse000702 5 11 1 ? ? 1.636 ? ? ? 1 1 1 H68 ? bmse000702 5 11 2 ? ? 35.178 ? ? ? 1 1 1 C12 ? bmse000702 5 11 2 ? ? 35.178 ? ? ? 1 1 1 C13 ? bmse000702 5 11 2 ? ? 35.178 ? ? ? 1 1 1 C14 ? bmse000702 5 11 2 ? ? 35.178 ? ? ? 1 1 1 C15 ? bmse000702 5 11 2 ? ? 35.178 ? ? ? 1 1 1 C16 ? bmse000702 5 11 2 ? ? 35.178 ? ? ? 1 1 1 C18 ? bmse000702 5 11 2 ? ? 35.178 ? ? ? 1 1 1 C20 ? bmse000702 5 11 2 ? ? 35.178 ? ? ? 1 1 1 C23 ? bmse000702 5 11 2 ? ? 35.178 ? ? ? 1 1 1 C25 ? bmse000702 5 12 1 ? ? 1.187 ? ? ? 1 1 1 H29 ? bmse000702 5 12 1 ? ? 1.187 ? ? ? 1 1 1 H30 ? bmse000702 5 12 1 ? ? 1.187 ? ? ? 1 1 1 H31 ? bmse000702 5 12 1 ? ? 1.187 ? ? ? 1 1 1 H32 ? bmse000702 5 12 1 ? ? 1.187 ? ? ? 1 1 1 H33 ? bmse000702 5 12 1 ? ? 1.187 ? ? ? 1 1 1 H36 ? bmse000702 5 12 1 ? ? 1.187 ? ? ? 1 1 1 H37 ? bmse000702 5 12 1 ? ? 1.187 ? ? ? 1 1 1 H38 ? bmse000702 5 12 1 ? ? 1.187 ? ? ? 1 1 1 H39 ? bmse000702 5 12 1 ? ? 1.187 ? ? ? 1 1 1 H40 ? bmse000702 5 12 1 ? ? 1.187 ? ? ? 1 1 1 H41 ? bmse000702 5 12 1 ? ? 1.187 ? ? ? 1 1 1 H42 ? bmse000702 5 12 1 ? ? 1.187 ? ? ? 1 1 1 H43 ? bmse000702 5 12 1 ? ? 1.187 ? ? ? 1 1 1 H45 ? bmse000702 5 12 1 ? ? 1.187 ? ? ? 1 1 1 H46 ? bmse000702 5 12 1 ? ? 1.187 ? ? ? 1 1 1 H50 ? bmse000702 5 12 1 ? ? 1.187 ? ? ? 1 1 1 H51 ? bmse000702 5 12 1 ? ? 1.187 ? ? ? 1 1 1 H55 ? bmse000702 5 12 1 ? ? 1.187 ? ? ? 1 1 1 H56 ? bmse000702 5 12 1 ? ? 1.187 ? ? ? 1 1 1 H59 ? bmse000702 5 12 1 ? ? 1.187 ? ? ? 1 1 1 H60 ? bmse000702 5 12 1 ? ? 1.187 ? ? ? 1 1 1 H64 ? bmse000702 5 12 1 ? ? 1.187 ? ? ? 1 1 1 H65 ? bmse000702 5 12 1 ? ? 1.187 ? ? ? 1 1 1 H68 ? bmse000702 5 12 2 ? ? 35.164 ? ? ? 1 1 1 C12 ? bmse000702 5 12 2 ? ? 35.164 ? ? ? 1 1 1 C13 ? bmse000702 5 12 2 ? ? 35.164 ? ? ? 1 1 1 C14 ? bmse000702 5 12 2 ? ? 35.164 ? ? ? 1 1 1 C15 ? bmse000702 5 12 2 ? ? 35.164 ? ? ? 1 1 1 C16 ? bmse000702 5 12 2 ? ? 35.164 ? ? ? 1 1 1 C18 ? bmse000702 5 12 2 ? ? 35.164 ? ? ? 1 1 1 C20 ? bmse000702 5 12 2 ? ? 35.164 ? ? ? 1 1 1 C23 ? bmse000702 5 12 2 ? ? 35.164 ? ? ? 1 1 1 C25 ? bmse000702 5 13 1 ? ? 1.815 ? ? ? 1 1 1 H29 ? bmse000702 5 13 1 ? ? 1.815 ? ? ? 1 1 1 H30 ? bmse000702 5 13 1 ? ? 1.815 ? ? ? 1 1 1 H31 ? bmse000702 5 13 1 ? ? 1.815 ? ? ? 1 1 1 H32 ? bmse000702 5 13 1 ? ? 1.815 ? ? ? 1 1 1 H33 ? bmse000702 5 13 1 ? ? 1.815 ? ? ? 1 1 1 H36 ? bmse000702 5 13 1 ? ? 1.815 ? ? ? 1 1 1 H37 ? bmse000702 5 13 1 ? ? 1.815 ? ? ? 1 1 1 H38 ? bmse000702 5 13 1 ? ? 1.815 ? ? ? 1 1 1 H39 ? bmse000702 5 13 1 ? ? 1.815 ? ? ? 1 1 1 H40 ? bmse000702 5 13 1 ? ? 1.815 ? ? ? 1 1 1 H41 ? bmse000702 5 13 1 ? ? 1.815 ? ? ? 1 1 1 H42 ? bmse000702 5 13 1 ? ? 1.815 ? ? ? 1 1 1 H43 ? bmse000702 5 13 1 ? ? 1.815 ? ? ? 1 1 1 H45 ? bmse000702 5 13 1 ? ? 1.815 ? ? ? 1 1 1 H46 ? bmse000702 5 13 1 ? ? 1.815 ? ? ? 1 1 1 H50 ? bmse000702 5 13 1 ? ? 1.815 ? ? ? 1 1 1 H51 ? bmse000702 5 13 1 ? ? 1.815 ? ? ? 1 1 1 H55 ? bmse000702 5 13 1 ? ? 1.815 ? ? ? 1 1 1 H56 ? bmse000702 5 13 1 ? ? 1.815 ? ? ? 1 1 1 H59 ? bmse000702 5 13 1 ? ? 1.815 ? ? ? 1 1 1 H60 ? bmse000702 5 13 1 ? ? 1.815 ? ? ? 1 1 1 H64 ? bmse000702 5 13 1 ? ? 1.815 ? ? ? 1 1 1 H65 ? bmse000702 5 13 1 ? ? 1.815 ? ? ? 1 1 1 H68 ? bmse000702 5 13 2 ? ? 31.890 ? ? ? 1 1 1 C12 ? bmse000702 5 13 2 ? ? 31.890 ? ? ? 1 1 1 C13 ? bmse000702 5 13 2 ? ? 31.890 ? ? ? 1 1 1 C14 ? bmse000702 5 13 2 ? ? 31.890 ? ? ? 1 1 1 C15 ? bmse000702 5 13 2 ? ? 31.890 ? ? ? 1 1 1 C16 ? bmse000702 5 13 2 ? ? 31.890 ? ? ? 1 1 1 C18 ? bmse000702 5 13 2 ? ? 31.890 ? ? ? 1 1 1 C20 ? bmse000702 5 13 2 ? ? 31.890 ? ? ? 1 1 1 C23 ? bmse000702 5 13 2 ? ? 31.890 ? ? ? 1 1 1 C25 ? bmse000702 5 14 1 ? ? 1.290 ? ? ? 1 1 1 H29 ? bmse000702 5 14 1 ? ? 1.290 ? ? ? 1 1 1 H30 ? bmse000702 5 14 1 ? ? 1.290 ? ? ? 1 1 1 H31 ? bmse000702 5 14 1 ? ? 1.290 ? ? ? 1 1 1 H32 ? bmse000702 5 14 1 ? ? 1.290 ? ? ? 1 1 1 H33 ? bmse000702 5 14 1 ? ? 1.290 ? ? ? 1 1 1 H36 ? bmse000702 5 14 1 ? ? 1.290 ? ? ? 1 1 1 H37 ? bmse000702 5 14 1 ? ? 1.290 ? ? ? 1 1 1 H38 ? bmse000702 5 14 1 ? ? 1.290 ? ? ? 1 1 1 H39 ? bmse000702 5 14 1 ? ? 1.290 ? ? ? 1 1 1 H40 ? bmse000702 5 14 1 ? ? 1.290 ? ? ? 1 1 1 H41 ? bmse000702 5 14 1 ? ? 1.290 ? ? ? 1 1 1 H42 ? bmse000702 5 14 1 ? ? 1.290 ? ? ? 1 1 1 H43 ? bmse000702 5 14 1 ? ? 1.290 ? ? ? 1 1 1 H45 ? bmse000702 5 14 1 ? ? 1.290 ? ? ? 1 1 1 H46 ? bmse000702 5 14 1 ? ? 1.290 ? ? ? 1 1 1 H50 ? bmse000702 5 14 1 ? ? 1.290 ? ? ? 1 1 1 H51 ? bmse000702 5 14 1 ? ? 1.290 ? ? ? 1 1 1 H55 ? bmse000702 5 14 1 ? ? 1.290 ? ? ? 1 1 1 H56 ? bmse000702 5 14 1 ? ? 1.290 ? ? ? 1 1 1 H59 ? bmse000702 5 14 1 ? ? 1.290 ? ? ? 1 1 1 H60 ? bmse000702 5 14 1 ? ? 1.290 ? ? ? 1 1 1 H64 ? bmse000702 5 14 1 ? ? 1.290 ? ? ? 1 1 1 H65 ? bmse000702 5 14 1 ? ? 1.290 ? ? ? 1 1 1 H68 ? bmse000702 5 14 2 ? ? 31.890 ? ? ? 1 1 1 C12 ? bmse000702 5 14 2 ? ? 31.890 ? ? ? 1 1 1 C13 ? bmse000702 5 14 2 ? ? 31.890 ? ? ? 1 1 1 C14 ? bmse000702 5 14 2 ? ? 31.890 ? ? ? 1 1 1 C15 ? bmse000702 5 14 2 ? ? 31.890 ? ? ? 1 1 1 C16 ? bmse000702 5 14 2 ? ? 31.890 ? ? ? 1 1 1 C18 ? bmse000702 5 14 2 ? ? 31.890 ? ? ? 1 1 1 C20 ? bmse000702 5 14 2 ? ? 31.890 ? ? ? 1 1 1 C23 ? bmse000702 5 14 2 ? ? 31.890 ? ? ? 1 1 1 C25 ? bmse000702 5 15 1 ? ? 2.299 ? ? ? 1 1 1 H66 ? bmse000702 5 15 1 ? ? 2.299 ? ? ? 1 1 1 H67 ? bmse000702 5 15 2 ? ? 31.810 ? ? ? 1 1 1 C27 ? bmse000702 5 16 1 ? ? 2.185 ? ? ? 1 1 1 H66 ? bmse000702 5 16 1 ? ? 2.185 ? ? ? 1 1 1 H67 ? bmse000702 5 16 2 ? ? 31.810 ? ? ? 1 1 1 C27 ? bmse000702 5 17 1 ? ? 1.649 ? ? ? 1 1 1 H29 ? bmse000702 5 17 1 ? ? 1.649 ? ? ? 1 1 1 H30 ? bmse000702 5 17 1 ? ? 1.649 ? ? ? 1 1 1 H31 ? bmse000702 5 17 1 ? ? 1.649 ? ? ? 1 1 1 H32 ? bmse000702 5 17 1 ? ? 1.649 ? ? ? 1 1 1 H33 ? bmse000702 5 17 1 ? ? 1.649 ? ? ? 1 1 1 H36 ? bmse000702 5 17 1 ? ? 1.649 ? ? ? 1 1 1 H37 ? bmse000702 5 17 1 ? ? 1.649 ? ? ? 1 1 1 H38 ? bmse000702 5 17 1 ? ? 1.649 ? ? ? 1 1 1 H39 ? bmse000702 5 17 1 ? ? 1.649 ? ? ? 1 1 1 H40 ? bmse000702 5 17 1 ? ? 1.649 ? ? ? 1 1 1 H41 ? bmse000702 5 17 1 ? ? 1.649 ? ? ? 1 1 1 H42 ? bmse000702 5 17 1 ? ? 1.649 ? ? ? 1 1 1 H43 ? bmse000702 5 17 1 ? ? 1.649 ? ? ? 1 1 1 H45 ? bmse000702 5 17 1 ? ? 1.649 ? ? ? 1 1 1 H46 ? bmse000702 5 17 1 ? ? 1.649 ? ? ? 1 1 1 H50 ? bmse000702 5 17 1 ? ? 1.649 ? ? ? 1 1 1 H51 ? bmse000702 5 17 1 ? ? 1.649 ? ? ? 1 1 1 H55 ? bmse000702 5 17 1 ? ? 1.649 ? ? ? 1 1 1 H56 ? bmse000702 5 17 1 ? ? 1.649 ? ? ? 1 1 1 H59 ? bmse000702 5 17 1 ? ? 1.649 ? ? ? 1 1 1 H60 ? bmse000702 5 17 1 ? ? 1.649 ? ? ? 1 1 1 H64 ? bmse000702 5 17 1 ? ? 1.649 ? ? ? 1 1 1 H65 ? bmse000702 5 17 1 ? ? 1.649 ? ? ? 1 1 1 H68 ? bmse000702 5 17 2 ? ? 30.754 ? ? ? 1 1 1 C12 ? bmse000702 5 17 2 ? ? 30.754 ? ? ? 1 1 1 C13 ? bmse000702 5 17 2 ? ? 30.754 ? ? ? 1 1 1 C14 ? bmse000702 5 17 2 ? ? 30.754 ? ? ? 1 1 1 C15 ? bmse000702 5 17 2 ? ? 30.754 ? ? ? 1 1 1 C16 ? bmse000702 5 17 2 ? ? 30.754 ? ? ? 1 1 1 C18 ? bmse000702 5 17 2 ? ? 30.754 ? ? ? 1 1 1 C20 ? bmse000702 5 17 2 ? ? 30.754 ? ? ? 1 1 1 C23 ? bmse000702 5 17 2 ? ? 30.754 ? ? ? 1 1 1 C25 ? bmse000702 5 18 1 ? ? 1.344 ? ? ? 1 1 1 H29 ? bmse000702 5 18 1 ? ? 1.344 ? ? ? 1 1 1 H30 ? bmse000702 5 18 1 ? ? 1.344 ? ? ? 1 1 1 H31 ? bmse000702 5 18 1 ? ? 1.344 ? ? ? 1 1 1 H32 ? bmse000702 5 18 1 ? ? 1.344 ? ? ? 1 1 1 H33 ? bmse000702 5 18 1 ? ? 1.344 ? ? ? 1 1 1 H36 ? bmse000702 5 18 1 ? ? 1.344 ? ? ? 1 1 1 H37 ? bmse000702 5 18 1 ? ? 1.344 ? ? ? 1 1 1 H38 ? bmse000702 5 18 1 ? ? 1.344 ? ? ? 1 1 1 H39 ? bmse000702 5 18 1 ? ? 1.344 ? ? ? 1 1 1 H40 ? bmse000702 5 18 1 ? ? 1.344 ? ? ? 1 1 1 H41 ? bmse000702 5 18 1 ? ? 1.344 ? ? ? 1 1 1 H42 ? bmse000702 5 18 1 ? ? 1.344 ? ? ? 1 1 1 H43 ? bmse000702 5 18 1 ? ? 1.344 ? ? ? 1 1 1 H45 ? bmse000702 5 18 1 ? ? 1.344 ? ? ? 1 1 1 H46 ? bmse000702 5 18 1 ? ? 1.344 ? ? ? 1 1 1 H50 ? bmse000702 5 18 1 ? ? 1.344 ? ? ? 1 1 1 H51 ? bmse000702 5 18 1 ? ? 1.344 ? ? ? 1 1 1 H55 ? bmse000702 5 18 1 ? ? 1.344 ? ? ? 1 1 1 H56 ? bmse000702 5 18 1 ? ? 1.344 ? ? ? 1 1 1 H59 ? bmse000702 5 18 1 ? ? 1.344 ? ? ? 1 1 1 H60 ? bmse000702 5 18 1 ? ? 1.344 ? ? ? 1 1 1 H64 ? bmse000702 5 18 1 ? ? 1.344 ? ? ? 1 1 1 H65 ? bmse000702 5 18 1 ? ? 1.344 ? ? ? 1 1 1 H68 ? bmse000702 5 18 2 ? ? 30.754 ? ? ? 1 1 1 C12 ? bmse000702 5 18 2 ? ? 30.754 ? ? ? 1 1 1 C13 ? bmse000702 5 18 2 ? ? 30.754 ? ? ? 1 1 1 C14 ? bmse000702 5 18 2 ? ? 30.754 ? ? ? 1 1 1 C15 ? bmse000702 5 18 2 ? ? 30.754 ? ? ? 1 1 1 C16 ? bmse000702 5 18 2 ? ? 30.754 ? ? ? 1 1 1 C18 ? bmse000702 5 18 2 ? ? 30.754 ? ? ? 1 1 1 C20 ? bmse000702 5 18 2 ? ? 30.754 ? ? ? 1 1 1 C23 ? bmse000702 5 18 2 ? ? 30.754 ? ? ? 1 1 1 C25 ? bmse000702 5 19 1 ? ? 1.916 ? ? ? 1 1 1 H29 ? bmse000702 5 19 1 ? ? 1.916 ? ? ? 1 1 1 H30 ? bmse000702 5 19 1 ? ? 1.916 ? ? ? 1 1 1 H31 ? bmse000702 5 19 1 ? ? 1.916 ? ? ? 1 1 1 H32 ? bmse000702 5 19 1 ? ? 1.916 ? ? ? 1 1 1 H33 ? bmse000702 5 19 1 ? ? 1.916 ? ? ? 1 1 1 H36 ? bmse000702 5 19 1 ? ? 1.916 ? ? ? 1 1 1 H37 ? bmse000702 5 19 1 ? ? 1.916 ? ? ? 1 1 1 H38 ? bmse000702 5 19 1 ? ? 1.916 ? ? ? 1 1 1 H39 ? bmse000702 5 19 1 ? ? 1.916 ? ? ? 1 1 1 H40 ? bmse000702 5 19 1 ? ? 1.916 ? ? ? 1 1 1 H41 ? bmse000702 5 19 1 ? ? 1.916 ? ? ? 1 1 1 H42 ? bmse000702 5 19 1 ? ? 1.916 ? ? ? 1 1 1 H43 ? bmse000702 5 19 1 ? ? 1.916 ? ? ? 1 1 1 H45 ? bmse000702 5 19 1 ? ? 1.916 ? ? ? 1 1 1 H46 ? bmse000702 5 19 1 ? ? 1.916 ? ? ? 1 1 1 H50 ? bmse000702 5 19 1 ? ? 1.916 ? ? ? 1 1 1 H51 ? bmse000702 5 19 1 ? ? 1.916 ? ? ? 1 1 1 H55 ? bmse000702 5 19 1 ? ? 1.916 ? ? ? 1 1 1 H56 ? bmse000702 5 19 1 ? ? 1.916 ? ? ? 1 1 1 H59 ? bmse000702 5 19 1 ? ? 1.916 ? ? ? 1 1 1 H60 ? bmse000702 5 19 1 ? ? 1.916 ? ? ? 1 1 1 H64 ? bmse000702 5 19 1 ? ? 1.916 ? ? ? 1 1 1 H65 ? bmse000702 5 19 1 ? ? 1.916 ? ? ? 1 1 1 H68 ? bmse000702 5 19 2 ? ? 29.585 ? ? ? 1 1 1 C12 ? bmse000702 5 19 2 ? ? 29.585 ? ? ? 1 1 1 C13 ? bmse000702 5 19 2 ? ? 29.585 ? ? ? 1 1 1 C14 ? bmse000702 5 19 2 ? ? 29.585 ? ? ? 1 1 1 C15 ? bmse000702 5 19 2 ? ? 29.585 ? ? ? 1 1 1 C16 ? bmse000702 5 19 2 ? ? 29.585 ? ? ? 1 1 1 C18 ? bmse000702 5 19 2 ? ? 29.585 ? ? ? 1 1 1 C20 ? bmse000702 5 19 2 ? ? 29.585 ? ? ? 1 1 1 C23 ? bmse000702 5 19 2 ? ? 29.585 ? ? ? 1 1 1 C25 ? bmse000702 5 20 1 ? ? 1.391 ? ? ? 1 1 1 H29 ? bmse000702 5 20 1 ? ? 1.391 ? ? ? 1 1 1 H30 ? bmse000702 5 20 1 ? ? 1.391 ? ? ? 1 1 1 H31 ? bmse000702 5 20 1 ? ? 1.391 ? ? ? 1 1 1 H32 ? bmse000702 5 20 1 ? ? 1.391 ? ? ? 1 1 1 H33 ? bmse000702 5 20 1 ? ? 1.391 ? ? ? 1 1 1 H36 ? bmse000702 5 20 1 ? ? 1.391 ? ? ? 1 1 1 H37 ? bmse000702 5 20 1 ? ? 1.391 ? ? ? 1 1 1 H38 ? bmse000702 5 20 1 ? ? 1.391 ? ? ? 1 1 1 H39 ? bmse000702 5 20 1 ? ? 1.391 ? ? ? 1 1 1 H40 ? bmse000702 5 20 1 ? ? 1.391 ? ? ? 1 1 1 H41 ? bmse000702 5 20 1 ? ? 1.391 ? ? ? 1 1 1 H42 ? bmse000702 5 20 1 ? ? 1.391 ? ? ? 1 1 1 H43 ? bmse000702 5 20 1 ? ? 1.391 ? ? ? 1 1 1 H45 ? bmse000702 5 20 1 ? ? 1.391 ? ? ? 1 1 1 H46 ? bmse000702 5 20 1 ? ? 1.391 ? ? ? 1 1 1 H50 ? bmse000702 5 20 1 ? ? 1.391 ? ? ? 1 1 1 H51 ? bmse000702 5 20 1 ? ? 1.391 ? ? ? 1 1 1 H55 ? bmse000702 5 20 1 ? ? 1.391 ? ? ? 1 1 1 H56 ? bmse000702 5 20 1 ? ? 1.391 ? ? ? 1 1 1 H59 ? bmse000702 5 20 1 ? ? 1.391 ? ? ? 1 1 1 H60 ? bmse000702 5 20 1 ? ? 1.391 ? ? ? 1 1 1 H64 ? bmse000702 5 20 1 ? ? 1.391 ? ? ? 1 1 1 H65 ? bmse000702 5 20 1 ? ? 1.391 ? ? ? 1 1 1 H68 ? bmse000702 5 20 2 ? ? 29.600 ? ? ? 1 1 1 C12 ? bmse000702 5 20 2 ? ? 29.600 ? ? ? 1 1 1 C13 ? bmse000702 5 20 2 ? ? 29.600 ? ? ? 1 1 1 C14 ? bmse000702 5 20 2 ? ? 29.600 ? ? ? 1 1 1 C15 ? bmse000702 5 20 2 ? ? 29.600 ? ? ? 1 1 1 C16 ? bmse000702 5 20 2 ? ? 29.600 ? ? ? 1 1 1 C18 ? bmse000702 5 20 2 ? ? 29.600 ? ? ? 1 1 1 C20 ? bmse000702 5 20 2 ? ? 29.600 ? ? ? 1 1 1 C23 ? bmse000702 5 20 2 ? ? 29.600 ? ? ? 1 1 1 C25 ? bmse000702 5 21 1 ? ? 1.905 ? ? ? 1 1 1 H29 ? bmse000702 5 21 1 ? ? 1.905 ? ? ? 1 1 1 H30 ? bmse000702 5 21 1 ? ? 1.905 ? ? ? 1 1 1 H31 ? bmse000702 5 21 1 ? ? 1.905 ? ? ? 1 1 1 H32 ? bmse000702 5 21 1 ? ? 1.905 ? ? ? 1 1 1 H33 ? bmse000702 5 21 1 ? ? 1.905 ? ? ? 1 1 1 H36 ? bmse000702 5 21 1 ? ? 1.905 ? ? ? 1 1 1 H37 ? bmse000702 5 21 1 ? ? 1.905 ? ? ? 1 1 1 H38 ? bmse000702 5 21 1 ? ? 1.905 ? ? ? 1 1 1 H39 ? bmse000702 5 21 1 ? ? 1.905 ? ? ? 1 1 1 H40 ? bmse000702 5 21 1 ? ? 1.905 ? ? ? 1 1 1 H41 ? bmse000702 5 21 1 ? ? 1.905 ? ? ? 1 1 1 H42 ? bmse000702 5 21 1 ? ? 1.905 ? ? ? 1 1 1 H43 ? bmse000702 5 21 1 ? ? 1.905 ? ? ? 1 1 1 H45 ? bmse000702 5 21 1 ? ? 1.905 ? ? ? 1 1 1 H46 ? bmse000702 5 21 1 ? ? 1.905 ? ? ? 1 1 1 H50 ? bmse000702 5 21 1 ? ? 1.905 ? ? ? 1 1 1 H51 ? bmse000702 5 21 1 ? ? 1.905 ? ? ? 1 1 1 H55 ? bmse000702 5 21 1 ? ? 1.905 ? ? ? 1 1 1 H56 ? bmse000702 5 21 1 ? ? 1.905 ? ? ? 1 1 1 H59 ? bmse000702 5 21 1 ? ? 1.905 ? ? ? 1 1 1 H60 ? bmse000702 5 21 1 ? ? 1.905 ? ? ? 1 1 1 H64 ? bmse000702 5 21 1 ? ? 1.905 ? ? ? 1 1 1 H65 ? bmse000702 5 21 1 ? ? 1.905 ? ? ? 1 1 1 H68 ? bmse000702 5 21 2 ? ? 28.772 ? ? ? 1 1 1 C12 ? bmse000702 5 21 2 ? ? 28.772 ? ? ? 1 1 1 C13 ? bmse000702 5 21 2 ? ? 28.772 ? ? ? 1 1 1 C14 ? bmse000702 5 21 2 ? ? 28.772 ? ? ? 1 1 1 C15 ? bmse000702 5 21 2 ? ? 28.772 ? ? ? 1 1 1 C16 ? bmse000702 5 21 2 ? ? 28.772 ? ? ? 1 1 1 C18 ? bmse000702 5 21 2 ? ? 28.772 ? ? ? 1 1 1 C20 ? bmse000702 5 21 2 ? ? 28.772 ? ? ? 1 1 1 C23 ? bmse000702 5 21 2 ? ? 28.772 ? ? ? 1 1 1 C25 ? bmse000702 5 22 1 ? ? 1.339 ? ? ? 1 1 1 H29 ? bmse000702 5 22 1 ? ? 1.339 ? ? ? 1 1 1 H30 ? bmse000702 5 22 1 ? ? 1.339 ? ? ? 1 1 1 H31 ? bmse000702 5 22 1 ? ? 1.339 ? ? ? 1 1 1 H32 ? bmse000702 5 22 1 ? ? 1.339 ? ? ? 1 1 1 H33 ? bmse000702 5 22 1 ? ? 1.339 ? ? ? 1 1 1 H36 ? bmse000702 5 22 1 ? ? 1.339 ? ? ? 1 1 1 H37 ? bmse000702 5 22 1 ? ? 1.339 ? ? ? 1 1 1 H38 ? bmse000702 5 22 1 ? ? 1.339 ? ? ? 1 1 1 H39 ? bmse000702 5 22 1 ? ? 1.339 ? ? ? 1 1 1 H40 ? bmse000702 5 22 1 ? ? 1.339 ? ? ? 1 1 1 H41 ? bmse000702 5 22 1 ? ? 1.339 ? ? ? 1 1 1 H42 ? bmse000702 5 22 1 ? ? 1.339 ? ? ? 1 1 1 H43 ? bmse000702 5 22 1 ? ? 1.339 ? ? ? 1 1 1 H45 ? bmse000702 5 22 1 ? ? 1.339 ? ? ? 1 1 1 H46 ? bmse000702 5 22 1 ? ? 1.339 ? ? ? 1 1 1 H50 ? bmse000702 5 22 1 ? ? 1.339 ? ? ? 1 1 1 H51 ? bmse000702 5 22 1 ? ? 1.339 ? ? ? 1 1 1 H55 ? bmse000702 5 22 1 ? ? 1.339 ? ? ? 1 1 1 H56 ? bmse000702 5 22 1 ? ? 1.339 ? ? ? 1 1 1 H59 ? bmse000702 5 22 1 ? ? 1.339 ? ? ? 1 1 1 H60 ? bmse000702 5 22 1 ? ? 1.339 ? ? ? 1 1 1 H64 ? bmse000702 5 22 1 ? ? 1.339 ? ? ? 1 1 1 H65 ? bmse000702 5 22 1 ? ? 1.339 ? ? ? 1 1 1 H68 ? bmse000702 5 22 2 ? ? 28.772 ? ? ? 1 1 1 C12 ? bmse000702 5 22 2 ? ? 28.772 ? ? ? 1 1 1 C13 ? bmse000702 5 22 2 ? ? 28.772 ? ? ? 1 1 1 C14 ? bmse000702 5 22 2 ? ? 28.772 ? ? ? 1 1 1 C15 ? bmse000702 5 22 2 ? ? 28.772 ? ? ? 1 1 1 C16 ? bmse000702 5 22 2 ? ? 28.772 ? ? ? 1 1 1 C18 ? bmse000702 5 22 2 ? ? 28.772 ? ? ? 1 1 1 C20 ? bmse000702 5 22 2 ? ? 28.772 ? ? ? 1 1 1 C23 ? bmse000702 5 22 2 ? ? 28.772 ? ? ? 1 1 1 C25 ? bmse000702 5 23 1 ? ? 1.643 ? ? ? 1 1 1 H29 ? bmse000702 5 23 1 ? ? 1.643 ? ? ? 1 1 1 H30 ? bmse000702 5 23 1 ? ? 1.643 ? ? ? 1 1 1 H31 ? bmse000702 5 23 1 ? ? 1.643 ? ? ? 1 1 1 H32 ? bmse000702 5 23 1 ? ? 1.643 ? ? ? 1 1 1 H33 ? bmse000702 5 23 1 ? ? 1.643 ? ? ? 1 1 1 H36 ? bmse000702 5 23 1 ? ? 1.643 ? ? ? 1 1 1 H37 ? bmse000702 5 23 1 ? ? 1.643 ? ? ? 1 1 1 H38 ? bmse000702 5 23 1 ? ? 1.643 ? ? ? 1 1 1 H39 ? bmse000702 5 23 1 ? ? 1.643 ? ? ? 1 1 1 H40 ? bmse000702 5 23 1 ? ? 1.643 ? ? ? 1 1 1 H41 ? bmse000702 5 23 1 ? ? 1.643 ? ? ? 1 1 1 H42 ? bmse000702 5 23 1 ? ? 1.643 ? ? ? 1 1 1 H43 ? bmse000702 5 23 1 ? ? 1.643 ? ? ? 1 1 1 H45 ? bmse000702 5 23 1 ? ? 1.643 ? ? ? 1 1 1 H46 ? bmse000702 5 23 1 ? ? 1.643 ? ? ? 1 1 1 H50 ? bmse000702 5 23 1 ? ? 1.643 ? ? ? 1 1 1 H51 ? bmse000702 5 23 1 ? ? 1.643 ? ? ? 1 1 1 H55 ? bmse000702 5 23 1 ? ? 1.643 ? ? ? 1 1 1 H56 ? bmse000702 5 23 1 ? ? 1.643 ? ? ? 1 1 1 H59 ? bmse000702 5 23 1 ? ? 1.643 ? ? ? 1 1 1 H60 ? bmse000702 5 23 1 ? ? 1.643 ? ? ? 1 1 1 H64 ? bmse000702 5 23 1 ? ? 1.643 ? ? ? 1 1 1 H65 ? bmse000702 5 23 1 ? ? 1.643 ? ? ? 1 1 1 H68 ? bmse000702 5 23 2 ? ? 24.913 ? ? ? 1 1 1 C12 ? bmse000702 5 23 2 ? ? 24.913 ? ? ? 1 1 1 C13 ? bmse000702 5 23 2 ? ? 24.913 ? ? ? 1 1 1 C14 ? bmse000702 5 23 2 ? ? 24.913 ? ? ? 1 1 1 C15 ? bmse000702 5 23 2 ? ? 24.913 ? ? ? 1 1 1 C16 ? bmse000702 5 23 2 ? ? 24.913 ? ? ? 1 1 1 C18 ? bmse000702 5 23 2 ? ? 24.913 ? ? ? 1 1 1 C20 ? bmse000702 5 23 2 ? ? 24.913 ? ? ? 1 1 1 C23 ? bmse000702 5 23 2 ? ? 24.913 ? ? ? 1 1 1 C25 ? bmse000702 5 24 1 ? ? 1.121 ? ? ? 1 1 1 H29 ? bmse000702 5 24 1 ? ? 1.121 ? ? ? 1 1 1 H30 ? bmse000702 5 24 1 ? ? 1.121 ? ? ? 1 1 1 H31 ? bmse000702 5 24 1 ? ? 1.121 ? ? ? 1 1 1 H32 ? bmse000702 5 24 1 ? ? 1.121 ? ? ? 1 1 1 H33 ? bmse000702 5 24 1 ? ? 1.121 ? ? ? 1 1 1 H36 ? bmse000702 5 24 1 ? ? 1.121 ? ? ? 1 1 1 H37 ? bmse000702 5 24 1 ? ? 1.121 ? ? ? 1 1 1 H38 ? bmse000702 5 24 1 ? ? 1.121 ? ? ? 1 1 1 H39 ? bmse000702 5 24 1 ? ? 1.121 ? ? ? 1 1 1 H40 ? bmse000702 5 24 1 ? ? 1.121 ? ? ? 1 1 1 H41 ? bmse000702 5 24 1 ? ? 1.121 ? ? ? 1 1 1 H42 ? bmse000702 5 24 1 ? ? 1.121 ? ? ? 1 1 1 H43 ? bmse000702 5 24 1 ? ? 1.121 ? ? ? 1 1 1 H45 ? bmse000702 5 24 1 ? ? 1.121 ? ? ? 1 1 1 H46 ? bmse000702 5 24 1 ? ? 1.121 ? ? ? 1 1 1 H50 ? bmse000702 5 24 1 ? ? 1.121 ? ? ? 1 1 1 H51 ? bmse000702 5 24 1 ? ? 1.121 ? ? ? 1 1 1 H55 ? bmse000702 5 24 1 ? ? 1.121 ? ? ? 1 1 1 H56 ? bmse000702 5 24 1 ? ? 1.121 ? ? ? 1 1 1 H59 ? bmse000702 5 24 1 ? ? 1.121 ? ? ? 1 1 1 H60 ? bmse000702 5 24 1 ? ? 1.121 ? ? ? 1 1 1 H64 ? bmse000702 5 24 1 ? ? 1.121 ? ? ? 1 1 1 H65 ? bmse000702 5 24 1 ? ? 1.121 ? ? ? 1 1 1 H68 ? bmse000702 5 24 2 ? ? 24.913 ? ? ? 1 1 1 C12 ? bmse000702 5 24 2 ? ? 24.913 ? ? ? 1 1 1 C13 ? bmse000702 5 24 2 ? ? 24.913 ? ? ? 1 1 1 C14 ? bmse000702 5 24 2 ? ? 24.913 ? ? ? 1 1 1 C15 ? bmse000702 5 24 2 ? ? 24.913 ? ? ? 1 1 1 C16 ? bmse000702 5 24 2 ? ? 24.913 ? ? ? 1 1 1 C18 ? bmse000702 5 24 2 ? ? 24.913 ? ? ? 1 1 1 C20 ? bmse000702 5 24 2 ? ? 24.913 ? ? ? 1 1 1 C23 ? bmse000702 5 24 2 ? ? 24.913 ? ? ? 1 1 1 C25 ? bmse000702 5 25 1 ? ? 0.914 ? ? ? 1 1 1 H53 ? bmse000702 5 25 1 ? ? 0.914 ? ? ? 1 1 1 H54 ? bmse000702 5 25 1 ? ? 0.914 ? ? ? 1 1 1 H55 ? bmse000702 5 25 2 ? ? 23.947 ? ? ? 1 1 1 C22 ? bmse000702 5 26 1 ? ? 1.430 ? ? ? 1 1 1 H29 ? bmse000702 5 26 1 ? ? 1.430 ? ? ? 1 1 1 H30 ? bmse000702 5 26 1 ? ? 1.430 ? ? ? 1 1 1 H31 ? bmse000702 5 26 1 ? ? 1.430 ? ? ? 1 1 1 H32 ? bmse000702 5 26 1 ? ? 1.430 ? ? ? 1 1 1 H33 ? bmse000702 5 26 1 ? ? 1.430 ? ? ? 1 1 1 H36 ? bmse000702 5 26 1 ? ? 1.430 ? ? ? 1 1 1 H37 ? bmse000702 5 26 1 ? ? 1.430 ? ? ? 1 1 1 H38 ? bmse000702 5 26 1 ? ? 1.430 ? ? ? 1 1 1 H39 ? bmse000702 5 26 1 ? ? 1.430 ? ? ? 1 1 1 H40 ? bmse000702 5 26 1 ? ? 1.430 ? ? ? 1 1 1 H41 ? bmse000702 5 26 1 ? ? 1.430 ? ? ? 1 1 1 H42 ? bmse000702 5 26 1 ? ? 1.430 ? ? ? 1 1 1 H43 ? bmse000702 5 26 1 ? ? 1.430 ? ? ? 1 1 1 H45 ? bmse000702 5 26 1 ? ? 1.430 ? ? ? 1 1 1 H46 ? bmse000702 5 26 1 ? ? 1.430 ? ? ? 1 1 1 H50 ? bmse000702 5 26 1 ? ? 1.430 ? ? ? 1 1 1 H51 ? bmse000702 5 26 1 ? ? 1.430 ? ? ? 1 1 1 H55 ? bmse000702 5 26 1 ? ? 1.430 ? ? ? 1 1 1 H56 ? bmse000702 5 26 1 ? ? 1.430 ? ? ? 1 1 1 H59 ? bmse000702 5 26 1 ? ? 1.430 ? ? ? 1 1 1 H60 ? bmse000702 5 26 1 ? ? 1.430 ? ? ? 1 1 1 H64 ? bmse000702 5 26 1 ? ? 1.430 ? ? ? 1 1 1 H65 ? bmse000702 5 26 1 ? ? 1.430 ? ? ? 1 1 1 H68 ? bmse000702 5 26 2 ? ? 21.544 ? ? ? 1 1 1 C12 ? bmse000702 5 26 2 ? ? 21.544 ? ? ? 1 1 1 C13 ? bmse000702 5 26 2 ? ? 21.544 ? ? ? 1 1 1 C14 ? bmse000702 5 26 2 ? ? 21.544 ? ? ? 1 1 1 C15 ? bmse000702 5 26 2 ? ? 21.544 ? ? ? 1 1 1 C16 ? bmse000702 5 26 2 ? ? 21.544 ? ? ? 1 1 1 C18 ? bmse000702 5 26 2 ? ? 21.544 ? ? ? 1 1 1 C20 ? bmse000702 5 26 2 ? ? 21.544 ? ? ? 1 1 1 C23 ? bmse000702 5 26 2 ? ? 21.544 ? ? ? 1 1 1 C25 ? bmse000702 5 27 1 ? ? 1.213 ? ? ? 1 1 1 H29 ? bmse000702 5 27 1 ? ? 1.213 ? ? ? 1 1 1 H30 ? bmse000702 5 27 1 ? ? 1.213 ? ? ? 1 1 1 H31 ? bmse000702 5 27 1 ? ? 1.213 ? ? ? 1 1 1 H32 ? bmse000702 5 27 1 ? ? 1.213 ? ? ? 1 1 1 H33 ? bmse000702 5 27 1 ? ? 1.213 ? ? ? 1 1 1 H36 ? bmse000702 5 27 1 ? ? 1.213 ? ? ? 1 1 1 H37 ? bmse000702 5 27 1 ? ? 1.213 ? ? ? 1 1 1 H38 ? bmse000702 5 27 1 ? ? 1.213 ? ? ? 1 1 1 H39 ? bmse000702 5 27 1 ? ? 1.213 ? ? ? 1 1 1 H40 ? bmse000702 5 27 1 ? ? 1.213 ? ? ? 1 1 1 H41 ? bmse000702 5 27 1 ? ? 1.213 ? ? ? 1 1 1 H42 ? bmse000702 5 27 1 ? ? 1.213 ? ? ? 1 1 1 H43 ? bmse000702 5 27 1 ? ? 1.213 ? ? ? 1 1 1 H45 ? bmse000702 5 27 1 ? ? 1.213 ? ? ? 1 1 1 H46 ? bmse000702 5 27 1 ? ? 1.213 ? ? ? 1 1 1 H50 ? bmse000702 5 27 1 ? ? 1.213 ? ? ? 1 1 1 H51 ? bmse000702 5 27 1 ? ? 1.213 ? ? ? 1 1 1 H55 ? bmse000702 5 27 1 ? ? 1.213 ? ? ? 1 1 1 H56 ? bmse000702 5 27 1 ? ? 1.213 ? ? ? 1 1 1 H59 ? bmse000702 5 27 1 ? ? 1.213 ? ? ? 1 1 1 H60 ? bmse000702 5 27 1 ? ? 1.213 ? ? ? 1 1 1 H64 ? bmse000702 5 27 1 ? ? 1.213 ? ? ? 1 1 1 H65 ? bmse000702 5 27 1 ? ? 1.213 ? ? ? 1 1 1 H68 ? bmse000702 5 27 2 ? ? 21.581 ? ? ? 1 1 1 C12 ? bmse000702 5 27 2 ? ? 21.581 ? ? ? 1 1 1 C13 ? bmse000702 5 27 2 ? ? 21.581 ? ? ? 1 1 1 C14 ? bmse000702 5 27 2 ? ? 21.581 ? ? ? 1 1 1 C15 ? bmse000702 5 27 2 ? ? 21.581 ? ? ? 1 1 1 C16 ? bmse000702 5 27 2 ? ? 21.581 ? ? ? 1 1 1 C18 ? bmse000702 5 27 2 ? ? 21.581 ? ? ? 1 1 1 C20 ? bmse000702 5 27 2 ? ? 21.581 ? ? ? 1 1 1 C23 ? bmse000702 5 27 2 ? ? 21.581 ? ? ? 1 1 1 C25 ? bmse000702 5 28 1 ? ? 0.948 ? ? ? 1 1 1 H61 ? bmse000702 5 28 1 ? ? 0.948 ? ? ? 1 1 1 H62 ? bmse000702 5 28 1 ? ? 0.948 ? ? ? 1 1 1 H63 ? bmse000702 5 28 2 ? ? 18.606 ? ? ? 1 1 1 C26 ? bmse000702 5 29 1 ? ? 0.680 ? ? ? 1 1 1 H47 ? bmse000702 5 29 1 ? ? 0.680 ? ? ? 1 1 1 H48 ? bmse000702 5 29 1 ? ? 0.680 ? ? ? 1 1 1 H49 ? bmse000702 5 29 2 ? ? 12.343 ? ? ? 1 1 1 C19 ? bmse000702 5 stop_ save_