data_bmse000764 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000764 _Entry.Title nonadecane _Entry.Version_type update _Entry.Submission_date 2010-07-19 _Entry.Accession_date 2010-07-19 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2010-07-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name nonadecane loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Francisca Jofre ? ? ? bmse000764 2 Mark Anderson ? E. ? bmse000764 3 John Markley ? L. ? bmse000764 4 Ravi Rapolu ? ? ? bmse000764 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 bmse000764 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000764 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 64 bmse000764 "1H chemical shifts" 40 bmse000764 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2010-07-19 2010-07-19 original BMRB "Original spectra from MMC" bmse000764 2 2010-08-06 2010-08-06 update Author "1H_13C_HSQC data updated" bmse000764 3 2010-10-08 2010-10-08 update BMRB "Removed empty loops for database compliance" bmse000764 4 2010-10-12 2010-10-12 update BMRB "Corrected C Atom_group in chem shift reference" bmse000764 5 2010-11-16 2010-11-16 update BMRB "Updated chem comp Paramagnetic and Aromatic" bmse000764 6 2010-12-01 2010-12-01 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Jofre" bmse000764 7 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000764 8 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000764 9 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000764 10 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000764 11 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 111677890 to database loop" bmse000764 12 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000764 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000764 _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. ? bmse000764 1 2 T. Barrett T. ? ? bmse000764 1 3 D. Benson D. A. ? bmse000764 1 4 S. Bryant S. H. ? bmse000764 1 5 K. Canese K. ? ? bmse000764 1 6 V. Chetvenin V. ? ? bmse000764 1 7 D. Church D. M. ? bmse000764 1 8 M. DiCuccio M. ? ? bmse000764 1 9 R. Edgar R. ? ? bmse000764 1 10 S. Federhen S. ? ? bmse000764 1 11 L. Geer L. Y. ? bmse000764 1 12 W. Helmberg W. ? ? bmse000764 1 13 Y. Kapustin Y. ? ? bmse000764 1 14 D. Kenton D. L. ? bmse000764 1 15 O. Khovayko O. ? ? bmse000764 1 16 D. Lipman D. J. ? bmse000764 1 17 T. Madden T. L. ? bmse000764 1 18 D. Maglott D. R. ? bmse000764 1 19 J. Ostell J. ? ? bmse000764 1 20 K. Pruitt K. D. ? bmse000764 1 21 G. Schuler G. D. ? bmse000764 1 22 L. Schriml L. M. ? bmse000764 1 23 E. Sequeira E. ? ? bmse000764 1 24 S. Sherry S. T. ? bmse000764 1 25 K. Sirotkin K. ? ? bmse000764 1 26 A. Souvorov A. ? ? bmse000764 1 27 G. Starchenko G. ? ? bmse000764 1 28 T. Suzek T. O. ? bmse000764 1 29 R. Tatusov R. ? ? bmse000764 1 30 T. Tatusova T. A. ? bmse000764 1 31 L. Bagner L. ? ? bmse000764 1 32 E. Yaschenko E. ? ? bmse000764 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000764 _Assembly.ID 1 _Assembly.Name Nonadecane _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 Nonadecane 1 $Nonadecane yes native no no ? ? ? bmse000764 1 stop_ save_ save_Nonadecane _Entity.Sf_category entity _Entity.Sf_framecode Nonadecane _Entity.Entry_ID bmse000764 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name Nonadecane _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 bmse000764 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 bmse000764 _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 $Nonadecane . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000764 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 bmse000764 _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 $Nonadecane . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000764 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000764 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Nonadecane _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000764 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3 ; _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C19 H40' _Chem_comp.Formula_weight 268.5209 _Chem_comp.Formula_mono_iso_wt_nat 268.313001284 _Chem_comp.Formula_mono_iso_wt_13C 287.3767432022 _Chem_comp.Formula_mono_iso_wt_15N 268.313001284 _Chem_comp.Formula_mono_iso_wt_13C_15N 287.3767432022 _Chem_comp.Image_file_name standards/nonadecane/lit/12401.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/nonadecane/lit/12401.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 n-nonadecane synonym bmse000764 1 CH3-[CH2]17-CH3 synonym bmse000764 1 n-Nonadecane synonym bmse000764 1 Nonadekan synonym bmse000764 1 nonadecane synonym bmse000764 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 nonadecane PUBCHEM_IUPAC_NAME bmse000764 1 nonadecane PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000764 1 nonadecane PUBCHEM_IUPAC_OPENEYE_NAME bmse000764 1 nonadecane PUBCHEM_IUPAC_CAS_NAME bmse000764 1 nonadecane PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000764 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CCCCCCCCCCCCCCCCCCC bmse000764 1 isomeric CCCCCCCCCCCCCCCCCCC bmse000764 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 C1 C ? ? ? ? 9.7942 -0.2500 bmse000764 1 C2 C ? ? ? ? 10.6603 0.2500 bmse000764 1 C3 C ? ? ? ? 8.9282 0.2500 bmse000764 1 C4 C ? ? ? ? 11.5263 -0.2500 bmse000764 1 C5 C ? ? ? ? 8.0622 -0.2500 bmse000764 1 C6 C ? ? ? ? 12.3923 0.2500 bmse000764 1 C7 C ? ? ? ? 7.1962 0.2500 bmse000764 1 C8 C ? ? ? ? 13.2583 -0.2500 bmse000764 1 C9 C ? ? ? ? 6.3301 -0.2500 bmse000764 1 C10 C ? ? ? ? 14.1244 0.2500 bmse000764 1 C11 C ? ? ? ? 5.4641 0.2500 bmse000764 1 C12 C ? ? ? ? 14.9904 -0.2500 bmse000764 1 C13 C ? ? ? ? 4.5981 -0.2500 bmse000764 1 C14 C ? ? ? ? 15.8564 0.2500 bmse000764 1 C15 C ? ? ? ? 3.7320 0.2500 bmse000764 1 C16 C ? ? ? ? 16.7224 -0.2500 bmse000764 1 C17 C ? ? ? ? 2.8660 -0.2500 bmse000764 1 C18 C ? ? ? ? 17.5885 0.2500 bmse000764 1 C19 C ? ? ? ? 2.0000 0.2500 bmse000764 1 H20 H ? ? ? ? 9.3957 -0.7249 bmse000764 1 H21 H ? ? ? ? 10.1928 -0.7249 bmse000764 1 H22 H ? ? ? ? 11.0588 0.7249 bmse000764 1 H23 H ? ? ? ? 10.2617 0.7249 bmse000764 1 H24 H ? ? ? ? 9.3267 0.7249 bmse000764 1 H25 H ? ? ? ? 8.5297 0.7249 bmse000764 1 H26 H ? ? ? ? 11.1278 -0.7249 bmse000764 1 H27 H ? ? ? ? 11.9248 -0.7249 bmse000764 1 H28 H ? ? ? ? 7.6636 -0.7249 bmse000764 1 H29 H ? ? ? ? 8.4607 -0.7249 bmse000764 1 H30 H ? ? ? ? 12.7908 0.7249 bmse000764 1 H31 H ? ? ? ? 11.9938 0.7249 bmse000764 1 H32 H ? ? ? ? 7.5947 0.7249 bmse000764 1 H33 H ? ? ? ? 6.7976 0.7249 bmse000764 1 H34 H ? ? ? ? 12.8598 -0.7249 bmse000764 1 H35 H ? ? ? ? 13.6569 -0.7249 bmse000764 1 H36 H ? ? ? ? 5.9316 -0.7249 bmse000764 1 H37 H ? ? ? ? 6.7287 -0.7249 bmse000764 1 H38 H ? ? ? ? 14.5229 0.7249 bmse000764 1 H39 H ? ? ? ? 13.7258 0.7249 bmse000764 1 H40 H ? ? ? ? 5.8626 0.7249 bmse000764 1 H41 H ? ? ? ? 5.0656 0.7249 bmse000764 1 H42 H ? ? ? ? 14.5919 -0.7249 bmse000764 1 H43 H ? ? ? ? 15.3889 -0.7249 bmse000764 1 H44 H ? ? ? ? 4.1996 -0.7249 bmse000764 1 H45 H ? ? ? ? 4.9966 -0.7249 bmse000764 1 H46 H ? ? ? ? 16.2549 0.7249 bmse000764 1 H47 H ? ? ? ? 15.4579 0.7249 bmse000764 1 H48 H ? ? ? ? 4.1306 0.7249 bmse000764 1 H49 H ? ? ? ? 3.3335 0.7249 bmse000764 1 H50 H ? ? ? ? 16.3239 -0.7249 bmse000764 1 H51 H ? ? ? ? 17.1210 -0.7249 bmse000764 1 H52 H ? ? ? ? 2.4675 -0.7249 bmse000764 1 H53 H ? ? ? ? 3.2646 -0.7249 bmse000764 1 H54 H ? ? ? ? 17.8985 -0.2869 bmse000764 1 H55 H ? ? ? ? 18.1254 0.5600 bmse000764 1 H56 H ? ? ? ? 17.2785 0.7869 bmse000764 1 H57 H ? ? ? ? 2.3100 0.7869 bmse000764 1 H58 H ? ? ? ? 1.4631 0.5600 bmse000764 1 H59 H ? ? ? ? 1.6900 -0.2869 bmse000764 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C1 ? bmse000764 1 C2 C2 ? bmse000764 1 C3 C3 ? bmse000764 1 C4 C4 ? bmse000764 1 C5 C5 ? bmse000764 1 C6 C6 ? bmse000764 1 C7 C7 ? bmse000764 1 C8 C8 ? bmse000764 1 C9 C9 ? bmse000764 1 C10 C10 ? bmse000764 1 C11 C11 ? bmse000764 1 C12 C12 ? bmse000764 1 C13 C13 ? bmse000764 1 C14 C14 ? bmse000764 1 C15 C15 ? bmse000764 1 C16 C16 ? bmse000764 1 C17 C17 ? bmse000764 1 C18 C18 ? bmse000764 1 C19 C19 ? bmse000764 1 H20 H20 ? bmse000764 1 H21 H21 ? bmse000764 1 H22 H22 ? bmse000764 1 H23 H23 ? bmse000764 1 H24 H24 ? bmse000764 1 H25 H25 ? bmse000764 1 H26 H26 ? bmse000764 1 H27 H27 ? bmse000764 1 H28 H28 ? bmse000764 1 H29 H29 ? bmse000764 1 H30 H30 ? bmse000764 1 H31 H31 ? bmse000764 1 H32 H32 ? bmse000764 1 H33 H33 ? bmse000764 1 H34 H34 ? bmse000764 1 H35 H35 ? bmse000764 1 H36 H36 ? bmse000764 1 H37 H37 ? bmse000764 1 H38 H38 ? bmse000764 1 H39 H39 ? bmse000764 1 H40 H40 ? bmse000764 1 H41 H41 ? bmse000764 1 H42 H42 ? bmse000764 1 H43 H43 ? bmse000764 1 H44 H44 ? bmse000764 1 H45 H45 ? bmse000764 1 H46 H46 ? bmse000764 1 H47 H47 ? bmse000764 1 H48 H48 ? bmse000764 1 H49 H49 ? bmse000764 1 H50 H50 ? bmse000764 1 H51 H51 ? bmse000764 1 H52 H52 ? bmse000764 1 H53 H53 ? bmse000764 1 H54 H54 ? bmse000764 1 H55 H55 ? bmse000764 1 H56 H56 ? bmse000764 1 H57 H57 ? bmse000764 1 H58 H58 ? bmse000764 1 H59 H59 ? bmse000764 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 C1 C2 ? bmse000764 1 2 covalent SING C1 C3 ? bmse000764 1 3 covalent SING C1 H20 ? bmse000764 1 4 covalent SING C1 H21 ? bmse000764 1 5 covalent SING C2 C4 ? bmse000764 1 6 covalent SING C2 H22 ? bmse000764 1 7 covalent SING C2 H23 ? bmse000764 1 8 covalent SING C3 C5 ? bmse000764 1 9 covalent SING C3 H24 ? bmse000764 1 10 covalent SING C3 H25 ? bmse000764 1 11 covalent SING C4 C6 ? bmse000764 1 12 covalent SING C4 H26 ? bmse000764 1 13 covalent SING C4 H27 ? bmse000764 1 14 covalent SING C5 C7 ? bmse000764 1 15 covalent SING C5 H28 ? bmse000764 1 16 covalent SING C5 H29 ? bmse000764 1 17 covalent SING C6 C8 ? bmse000764 1 18 covalent SING C6 H30 ? bmse000764 1 19 covalent SING C6 H31 ? bmse000764 1 20 covalent SING C7 C9 ? bmse000764 1 21 covalent SING C7 H32 ? bmse000764 1 22 covalent SING C7 H33 ? bmse000764 1 23 covalent SING C8 C10 ? bmse000764 1 24 covalent SING C8 H34 ? bmse000764 1 25 covalent SING C8 H35 ? bmse000764 1 26 covalent SING C9 C11 ? bmse000764 1 27 covalent SING C9 H36 ? bmse000764 1 28 covalent SING C9 H37 ? bmse000764 1 29 covalent SING C10 C12 ? bmse000764 1 30 covalent SING C10 H38 ? bmse000764 1 31 covalent SING C10 H39 ? bmse000764 1 32 covalent SING C11 C13 ? bmse000764 1 33 covalent SING C11 H40 ? bmse000764 1 34 covalent SING C11 H41 ? bmse000764 1 35 covalent SING C12 C14 ? bmse000764 1 36 covalent SING C12 H42 ? bmse000764 1 37 covalent SING C12 H43 ? bmse000764 1 38 covalent SING C13 C15 ? bmse000764 1 39 covalent SING C13 H44 ? bmse000764 1 40 covalent SING C13 H45 ? bmse000764 1 41 covalent SING C14 C16 ? bmse000764 1 42 covalent SING C14 H46 ? bmse000764 1 43 covalent SING C14 H47 ? bmse000764 1 44 covalent SING C15 C17 ? bmse000764 1 45 covalent SING C15 H48 ? bmse000764 1 46 covalent SING C15 H49 ? bmse000764 1 47 covalent SING C16 C18 ? bmse000764 1 48 covalent SING C16 H50 ? bmse000764 1 49 covalent SING C16 H51 ? bmse000764 1 50 covalent SING C17 C19 ? bmse000764 1 51 covalent SING C17 H52 ? bmse000764 1 52 covalent SING C17 H53 ? bmse000764 1 53 covalent SING C18 H54 ? bmse000764 1 54 covalent SING C18 H55 ? bmse000764 1 55 covalent SING C18 H56 ? bmse000764 1 56 covalent SING C19 H57 ? bmse000764 1 57 covalent SING C19 H58 ? bmse000764 1 58 covalent SING C19 H59 ? bmse000764 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 111677890 sid ? Nonadecane ? "matching entry" ? bmse000764 1 yes PubChem 12401 cid ? Nonadecane ? "matching entry" ? bmse000764 1 yes CAS 629-92-5 ? ? Nonadecane ? "matching entry" ? bmse000764 1 yes MMCD cq_19284 ? ? Nonadecane ? "matching entry" ? bmse000764 1 no PubChem 24897604 sid ? Nonadecane ? "matching entry" ? bmse000764 1 no PubChem 10531023 sid ? Nonadecane ? "matching entry" ? bmse000764 1 no PubChem 8147349 sid ? Nonadecane ? "matching entry" ? bmse000764 1 no PubChem 10343934 sid ? Nonadecane ? "matching entry" ? bmse000764 1 no Sigma-Aldrich N28906_ALDRICH ? ? Nonadecane ? "matching entry" ? bmse000764 1 no ChEBI CHEBI:32927 ? ? Nonadecane ? "matching entry" ? bmse000764 1 no KEGG N28906_ALDRICH "compound ID" ? Nonadecane ? "matching entry" ? bmse000764 1 no "NIST Chemistry WebBook" 3213461469 ? ? Nonadecane ? "matching entry" ? bmse000764 1 no NIST 3213461469 ? ? Nonadecane ? "matching entry" ? bmse000764 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 bmse000764 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000764 _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 Nonadecane "natural abundance" 1 $Nonadecane ? Solute 100 ? ? mM ? sigma/aldrich Nonadecane ? bmse000764 1 2 CDCl3 ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000764 1 3 TMS ? ? ? ? Reference 1 ? ? % ? ? ? ? bmse000764 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 bmse000764 _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 bmse000764 1 temperature 298 ? K bmse000764 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000764 _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" ? ? bmse000764 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000764 1 Processing bmse000764 1 "Data analysis" bmse000764 1 "Peak picking" bmse000764 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000764 _Software.ID 2 _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." ? ? bmse000764 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000764 2 "Peak picking" bmse000764 2 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000764 _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 bmse000764 _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 ? ? bmse000764 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000764 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000764 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000764 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000764 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000764 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000764 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000764 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/nonadecane/nmr/bmse000764/1H/ "Time-domain (raw spectral data)" ? bmse000764 1 1 standards/nonadecane/nmr/bmse000764/spectra_png/1H.png "Spectral image" ? bmse000764 1 2 standards/nonadecane/nmr/bmse000764/HH_TOCSY/ "Time-domain (raw spectral data)" ? bmse000764 1 2 standards/nonadecane/nmr/bmse000764/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000764 1 3 standards/nonadecane/nmr/bmse000764/13C/ "Time-domain (raw spectral data)" ? bmse000764 1 3 standards/nonadecane/nmr/bmse000764/spectra_png/13C.png "Spectral image" ? bmse000764 1 4 standards/nonadecane/nmr/bmse000764/DEPT_90/ "Time-domain (raw spectral data)" ? bmse000764 1 4 standards/nonadecane/nmr/bmse000764/spectra_png/DEPT_90.png "Spectral image" ? bmse000764 1 5 standards/nonadecane/nmr/bmse000764/DEPT_135/ "Time-domain (raw spectral data)" ? bmse000764 1 5 standards/nonadecane/nmr/bmse000764/spectra_png/DEPT_135.png "Spectral image" ? bmse000764 1 6 standards/nonadecane/nmr/bmse000764/1H_13C_HSQC/ "Time-domain (raw spectral data)" ? bmse000764 1 6 standards/nonadecane/nmr/bmse000764/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000764 1 7 standards/nonadecane/nmr/bmse000764/1H_13C_HMBC/ "Time-domain (raw spectral data)" ? bmse000764 1 7 standards/nonadecane/nmr/bmse000764/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000764 1 8 standards/nonadecane/nmr/bmse000764/HH_COSY/ "Time-domain (raw spectral data)" ? bmse000764 1 8 standards/nonadecane/nmr/bmse000764/spectra_png/HH_COSY.png "Spectral image" ? bmse000764 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 bmse000764 _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 ? ? ? bmse000764 1 C 13 TMS "methyl carbon" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000764 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 bmse000764 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 "1D 1H" 1 $sample_1 bmse000764 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000764 1 3 "1D 13C" 1 $sample_1 bmse000764 1 4 "1D DEPT90" 1 $sample_1 bmse000764 1 5 "1D DEPT135" 1 $sample_1 bmse000764 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000764 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000764 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000764 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 ? ? bmse000764 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 C1 C 13 31.954 ? ? 4 ? ? ? C1 ? bmse000764 1 2 1 1 1 C1 C 13 29.729 ? ? 4 ? ? ? C1 ? bmse000764 1 3 1 1 1 C1 C 13 29.696 ? ? 4 ? ? ? C1 ? bmse000764 1 4 1 1 1 C1 C 13 29.398 ? ? 4 ? ? ? C1 ? bmse000764 1 5 1 1 1 C2 C 13 31.954 ? ? 4 ? ? ? C2 ? bmse000764 1 6 1 1 1 C2 C 13 29.729 ? ? 4 ? ? ? C2 ? bmse000764 1 7 1 1 1 C2 C 13 29.696 ? ? 4 ? ? ? C2 ? bmse000764 1 8 1 1 1 C2 C 13 29.398 ? ? 4 ? ? ? C2 ? bmse000764 1 9 1 1 1 C3 C 13 31.954 ? ? 4 ? ? ? C3 ? bmse000764 1 10 1 1 1 C3 C 13 29.729 ? ? 4 ? ? ? C3 ? bmse000764 1 11 1 1 1 C3 C 13 29.696 ? ? 4 ? ? ? C3 ? bmse000764 1 12 1 1 1 C3 C 13 29.398 ? ? 4 ? ? ? C3 ? bmse000764 1 13 1 1 1 C4 C 13 31.954 ? ? 4 ? ? ? C4 ? bmse000764 1 14 1 1 1 C4 C 13 29.729 ? ? 4 ? ? ? C4 ? bmse000764 1 15 1 1 1 C4 C 13 29.696 ? ? 4 ? ? ? C4 ? bmse000764 1 16 1 1 1 C4 C 13 29.398 ? ? 4 ? ? ? C4 ? bmse000764 1 17 1 1 1 C5 C 13 31.954 ? ? 4 ? ? ? C5 ? bmse000764 1 18 1 1 1 C5 C 13 29.729 ? ? 4 ? ? ? C5 ? bmse000764 1 19 1 1 1 C5 C 13 29.696 ? ? 4 ? ? ? C5 ? bmse000764 1 20 1 1 1 C5 C 13 29.398 ? ? 4 ? ? ? C5 ? bmse000764 1 21 1 1 1 C6 C 13 31.954 ? ? 4 ? ? ? C6 ? bmse000764 1 22 1 1 1 C6 C 13 29.729 ? ? 4 ? ? ? C6 ? bmse000764 1 23 1 1 1 C6 C 13 29.696 ? ? 4 ? ? ? C6 ? bmse000764 1 24 1 1 1 C6 C 13 29.398 ? ? 4 ? ? ? C6 ? bmse000764 1 25 1 1 1 C7 C 13 31.954 ? ? 4 ? ? ? C7 ? bmse000764 1 26 1 1 1 C7 C 13 29.729 ? ? 4 ? ? ? C7 ? bmse000764 1 27 1 1 1 C7 C 13 29.696 ? ? 4 ? ? ? C7 ? bmse000764 1 28 1 1 1 C7 C 13 29.398 ? ? 4 ? ? ? C7 ? bmse000764 1 29 1 1 1 C8 C 13 31.954 ? ? 4 ? ? ? C8 ? bmse000764 1 30 1 1 1 C8 C 13 29.729 ? ? 4 ? ? ? C8 ? bmse000764 1 31 1 1 1 C8 C 13 29.696 ? ? 4 ? ? ? C8 ? bmse000764 1 32 1 1 1 C8 C 13 29.398 ? ? 4 ? ? ? C8 ? bmse000764 1 33 1 1 1 C9 C 13 31.954 ? ? 4 ? ? ? C9 ? bmse000764 1 34 1 1 1 C9 C 13 29.729 ? ? 4 ? ? ? C9 ? bmse000764 1 35 1 1 1 C9 C 13 29.696 ? ? 4 ? ? ? C9 ? bmse000764 1 36 1 1 1 C9 C 13 29.398 ? ? 4 ? ? ? C9 ? bmse000764 1 37 1 1 1 C10 C 13 31.954 ? ? 4 ? ? ? C10 ? bmse000764 1 38 1 1 1 C10 C 13 29.729 ? ? 4 ? ? ? C10 ? bmse000764 1 39 1 1 1 C10 C 13 29.696 ? ? 4 ? ? ? C10 ? bmse000764 1 40 1 1 1 C10 C 13 29.398 ? ? 4 ? ? ? C10 ? bmse000764 1 41 1 1 1 C11 C 13 31.954 ? ? 4 ? ? ? C11 ? bmse000764 1 42 1 1 1 C11 C 13 29.729 ? ? 4 ? ? ? C11 ? bmse000764 1 43 1 1 1 C11 C 13 29.696 ? ? 4 ? ? ? C11 ? bmse000764 1 44 1 1 1 C11 C 13 29.398 ? ? 4 ? ? ? C11 ? bmse000764 1 45 1 1 1 C12 C 13 31.954 ? ? 4 ? ? ? C12 ? bmse000764 1 46 1 1 1 C12 C 13 29.729 ? ? 4 ? ? ? C12 ? bmse000764 1 47 1 1 1 C12 C 13 29.696 ? ? 4 ? ? ? C12 ? bmse000764 1 48 1 1 1 C12 C 13 29.398 ? ? 4 ? ? ? C12 ? bmse000764 1 49 1 1 1 C13 C 13 31.954 ? ? 4 ? ? ? C13 ? bmse000764 1 50 1 1 1 C13 C 13 29.729 ? ? 4 ? ? ? C13 ? bmse000764 1 51 1 1 1 C13 C 13 29.696 ? ? 4 ? ? ? C13 ? bmse000764 1 52 1 1 1 C13 C 13 29.398 ? ? 4 ? ? ? C13 ? bmse000764 1 53 1 1 1 C14 C 13 31.954 ? ? 4 ? ? ? C14 ? bmse000764 1 54 1 1 1 C14 C 13 29.729 ? ? 4 ? ? ? C14 ? bmse000764 1 55 1 1 1 C14 C 13 29.696 ? ? 4 ? ? ? C14 ? bmse000764 1 56 1 1 1 C14 C 13 29.398 ? ? 4 ? ? ? C14 ? bmse000764 1 57 1 1 1 C15 C 13 31.954 ? ? 4 ? ? ? C15 ? bmse000764 1 58 1 1 1 C15 C 13 29.729 ? ? 4 ? ? ? C15 ? bmse000764 1 59 1 1 1 C15 C 13 29.696 ? ? 4 ? ? ? C15 ? bmse000764 1 60 1 1 1 C15 C 13 29.398 ? ? 4 ? ? ? C15 ? bmse000764 1 61 1 1 1 C16 C 13 22.722 ? ? 1 ? ? ? C16 ? bmse000764 1 62 1 1 1 C17 C 13 22.722 ? ? 1 ? ? ? C17 ? bmse000764 1 63 1 1 1 C18 C 13 14.151 ? ? 1 ? ? ? C18 ? bmse000764 1 64 1 1 1 C19 C 13 14.151 ? ? 1 ? ? ? C19 ? bmse000764 1 65 1 1 1 H20 H 1 1.255 ? ? 4 ? ? ? H20 ? bmse000764 1 66 1 1 1 H21 H 1 1.255 ? ? 4 ? ? ? H21 ? bmse000764 1 67 1 1 1 H22 H 1 1.255 ? ? 4 ? ? ? H22 ? bmse000764 1 68 1 1 1 H23 H 1 1.255 ? ? 4 ? ? ? H23 ? bmse000764 1 69 1 1 1 H24 H 1 1.255 ? ? 4 ? ? ? H24 ? bmse000764 1 70 1 1 1 H25 H 1 1.255 ? ? 4 ? ? ? H25 ? bmse000764 1 71 1 1 1 H26 H 1 1.255 ? ? 4 ? ? ? H26 ? bmse000764 1 72 1 1 1 H27 H 1 1.255 ? ? 4 ? ? ? H27 ? bmse000764 1 73 1 1 1 H28 H 1 1.255 ? ? 4 ? ? ? H28 ? bmse000764 1 74 1 1 1 H29 H 1 1.255 ? ? 4 ? ? ? H29 ? bmse000764 1 75 1 1 1 H30 H 1 1.255 ? ? 4 ? ? ? H30 ? bmse000764 1 76 1 1 1 H31 H 1 1.255 ? ? 4 ? ? ? H31 ? bmse000764 1 77 1 1 1 H32 H 1 1.255 ? ? 4 ? ? ? H32 ? bmse000764 1 78 1 1 1 H33 H 1 1.255 ? ? 4 ? ? ? H33 ? bmse000764 1 79 1 1 1 H34 H 1 1.255 ? ? 4 ? ? ? H34 ? bmse000764 1 80 1 1 1 H35 H 1 1.255 ? ? 4 ? ? ? H35 ? bmse000764 1 81 1 1 1 H36 H 1 1.255 ? ? 4 ? ? ? H36 ? bmse000764 1 82 1 1 1 H37 H 1 1.255 ? ? 4 ? ? ? H37 ? bmse000764 1 83 1 1 1 H38 H 1 1.255 ? ? 4 ? ? ? H38 ? bmse000764 1 84 1 1 1 H39 H 1 1.255 ? ? 4 ? ? ? H39 ? bmse000764 1 85 1 1 1 H40 H 1 1.255 ? ? 4 ? ? ? H40 ? bmse000764 1 86 1 1 1 H41 H 1 1.255 ? ? 4 ? ? ? H41 ? bmse000764 1 87 1 1 1 H42 H 1 1.255 ? ? 4 ? ? ? H42 ? bmse000764 1 88 1 1 1 H43 H 1 1.255 ? ? 4 ? ? ? H43 ? bmse000764 1 89 1 1 1 H44 H 1 1.255 ? ? 4 ? ? ? H44 ? bmse000764 1 90 1 1 1 H45 H 1 1.255 ? ? 4 ? ? ? H45 ? bmse000764 1 91 1 1 1 H46 H 1 1.255 ? ? 4 ? ? ? H46 ? bmse000764 1 92 1 1 1 H47 H 1 1.255 ? ? 4 ? ? ? H47 ? bmse000764 1 93 1 1 1 H48 H 1 1.255 ? ? 4 ? ? ? H48 ? bmse000764 1 94 1 1 1 H49 H 1 1.255 ? ? 4 ? ? ? H49 ? bmse000764 1 95 1 1 1 H50 H 1 1.255 ? ? 4 ? ? ? H50 ? bmse000764 1 96 1 1 1 H51 H 1 1.255 ? ? 4 ? ? ? H51 ? bmse000764 1 97 1 1 1 H52 H 1 1.255 ? ? 4 ? ? ? H52 ? bmse000764 1 98 1 1 1 H53 H 1 1.255 ? ? 4 ? ? ? H53 ? bmse000764 1 99 1 1 1 H54 H 1 0.880 ? ? 1 ? ? ? H54 ? bmse000764 1 100 1 1 1 H55 H 1 0.880 ? ? 1 ? ? ? H55 ? bmse000764 1 101 1 1 1 H56 H 1 0.880 ? ? 1 ? ? ? H56 ? bmse000764 1 102 1 1 1 H57 H 1 0.880 ? ? 1 ? ? ? H57 ? bmse000764 1 103 1 1 1 H58 H 1 0.880 ? ? 1 ? ? ? H58 ? bmse000764 1 104 1 1 1 H59 H 1 0.880 ? ? 1 ? ? ? H59 ? bmse000764 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 1 bmse000764 1 1 5 bmse000764 1 1 9 bmse000764 1 1 13 bmse000764 1 1 17 bmse000764 1 1 21 bmse000764 1 1 25 bmse000764 1 1 29 bmse000764 1 1 33 bmse000764 1 1 37 bmse000764 1 1 41 bmse000764 1 1 45 bmse000764 1 1 49 bmse000764 1 1 53 bmse000764 1 1 57 bmse000764 1 2 2 bmse000764 1 2 6 bmse000764 1 2 10 bmse000764 1 2 14 bmse000764 1 2 18 bmse000764 1 2 22 bmse000764 1 2 26 bmse000764 1 2 30 bmse000764 1 2 34 bmse000764 1 2 38 bmse000764 1 2 42 bmse000764 1 2 46 bmse000764 1 2 50 bmse000764 1 2 54 bmse000764 1 2 58 bmse000764 1 3 3 bmse000764 1 3 7 bmse000764 1 3 11 bmse000764 1 3 15 bmse000764 1 3 19 bmse000764 1 3 23 bmse000764 1 3 27 bmse000764 1 3 31 bmse000764 1 3 35 bmse000764 1 3 39 bmse000764 1 3 43 bmse000764 1 3 47 bmse000764 1 3 51 bmse000764 1 3 55 bmse000764 1 3 59 bmse000764 1 4 4 bmse000764 1 4 8 bmse000764 1 4 12 bmse000764 1 4 16 bmse000764 1 4 20 bmse000764 1 4 24 bmse000764 1 4 28 bmse000764 1 4 32 bmse000764 1 4 36 bmse000764 1 4 40 bmse000764 1 4 44 bmse000764 1 4 48 bmse000764 1 4 52 bmse000764 1 4 56 bmse000764 1 4 60 bmse000764 1 5 65 bmse000764 1 5 66 bmse000764 1 5 67 bmse000764 1 5 68 bmse000764 1 5 69 bmse000764 1 5 70 bmse000764 1 5 71 bmse000764 1 5 72 bmse000764 1 5 73 bmse000764 1 5 74 bmse000764 1 5 75 bmse000764 1 5 76 bmse000764 1 5 77 bmse000764 1 5 78 bmse000764 1 5 79 bmse000764 1 5 80 bmse000764 1 5 81 bmse000764 1 5 82 bmse000764 1 5 83 bmse000764 1 5 84 bmse000764 1 5 85 bmse000764 1 5 86 bmse000764 1 5 87 bmse000764 1 5 88 bmse000764 1 5 89 bmse000764 1 5 90 bmse000764 1 5 91 bmse000764 1 5 92 bmse000764 1 5 93 bmse000764 1 5 94 bmse000764 1 5 95 bmse000764 1 5 96 bmse000764 1 5 97 bmse000764 1 5 98 bmse000764 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 bmse000764 _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 ? ? bmse000764 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 ? ? bmse000764 1 2 $software_2 ? ? bmse000764 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000764 1 2 ? ? bmse000764 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 34 0.5 integration bmse000764 1 2 5 0.5 integration bmse000764 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 1.255 ? ? ? m bmse000764 1 2 1 0.880 ? ? ? t bmse000764 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H20 ? bmse000764 1 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H21 ? bmse000764 1 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H22 ? bmse000764 1 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H23 ? bmse000764 1 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H24 ? bmse000764 1 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H25 ? bmse000764 1 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H26 ? bmse000764 1 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H27 ? bmse000764 1 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H28 ? bmse000764 1 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H29 ? bmse000764 1 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H30 ? bmse000764 1 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H31 ? bmse000764 1 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H32 ? bmse000764 1 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H33 ? bmse000764 1 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H34 ? bmse000764 1 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H35 ? bmse000764 1 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H36 ? bmse000764 1 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H37 ? bmse000764 1 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H38 ? bmse000764 1 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H39 ? bmse000764 1 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H40 ? bmse000764 1 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H41 ? bmse000764 1 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H42 ? bmse000764 1 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H43 ? bmse000764 1 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H44 ? bmse000764 1 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H45 ? bmse000764 1 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H46 ? bmse000764 1 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H47 ? bmse000764 1 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H48 ? bmse000764 1 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H49 ? bmse000764 1 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H50 ? bmse000764 1 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H51 ? bmse000764 1 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H52 ? bmse000764 1 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H53 ? bmse000764 1 2 1 ? ? 0.880 ? ? ? 1 1 1 1 H54 ? bmse000764 1 2 1 ? ? 0.880 ? ? ? 1 1 1 1 H55 ? bmse000764 1 2 1 ? ? 0.880 ? ? ? 1 1 1 1 H56 ? bmse000764 1 2 1 ? ? 0.880 ? ? ? 1 1 1 1 H57 ? bmse000764 1 2 1 ? ? 0.880 ? ? ? 1 1 1 1 H58 ? bmse000764 1 2 1 ? ? 0.880 ? ? ? 1 1 1 1 H59 ? bmse000764 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 ? ? bmse000764 1 2 ? ? bmse000764 1 3 ? ? bmse000764 1 4 ? ? bmse000764 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 1 101.833 ? Height bmse000764 1 2 5.168 ? Height bmse000764 1 3 11.184 ? Height bmse000764 1 4 5.513 ? Height bmse000764 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 1.254 ? bmse000764 1 2 1 0.893 ? bmse000764 1 3 1 0.879 ? bmse000764 1 4 1 0.865 ? bmse000764 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 bmse000764 _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 ? ? bmse000764 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 ? ? bmse000764 2 2 $software_2 ? ? bmse000764 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000764 2 2 ? ? bmse000764 2 3 ? ? bmse000764 2 4 ? ? bmse000764 2 5 ? ? bmse000764 2 6 ? ? bmse000764 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 31.954 ? ? ? ? bmse000764 2 2 1 29.729 ? ? ? ? bmse000764 2 3 1 29.696 ? ? ? ? bmse000764 2 4 1 29.398 ? ? ? ? bmse000764 2 5 1 22.722 ? ? ? ? bmse000764 2 6 1 14.151 ? ? ? ? bmse000764 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 31.954 ? ? ? 1 1 1 1 C1 ? bmse000764 2 1 1 ? ? 31.954 ? ? ? 1 1 1 1 C10 ? bmse000764 2 1 1 ? ? 31.954 ? ? ? 1 1 1 1 C11 ? bmse000764 2 1 1 ? ? 31.954 ? ? ? 1 1 1 1 C12 ? bmse000764 2 1 1 ? ? 31.954 ? ? ? 1 1 1 1 C13 ? bmse000764 2 1 1 ? ? 31.954 ? ? ? 1 1 1 1 C14 ? bmse000764 2 1 1 ? ? 31.954 ? ? ? 1 1 1 1 C15 ? bmse000764 2 1 1 ? ? 31.954 ? ? ? 1 1 1 1 C2 ? bmse000764 2 1 1 ? ? 31.954 ? ? ? 1 1 1 1 C3 ? bmse000764 2 1 1 ? ? 31.954 ? ? ? 1 1 1 1 C4 ? bmse000764 2 1 1 ? ? 31.954 ? ? ? 1 1 1 1 C5 ? bmse000764 2 1 1 ? ? 31.954 ? ? ? 1 1 1 1 C6 ? bmse000764 2 1 1 ? ? 31.954 ? ? ? 1 1 1 1 C7 ? bmse000764 2 1 1 ? ? 31.954 ? ? ? 1 1 1 1 C8 ? bmse000764 2 1 1 ? ? 31.954 ? ? ? 1 1 1 1 C9 ? bmse000764 2 2 1 ? ? 29.729 ? ? ? 1 1 1 1 C1 ? bmse000764 2 2 1 ? ? 29.729 ? ? ? 1 1 1 1 C10 ? bmse000764 2 2 1 ? ? 29.729 ? ? ? 1 1 1 1 C11 ? bmse000764 2 2 1 ? ? 29.729 ? ? ? 1 1 1 1 C12 ? bmse000764 2 2 1 ? ? 29.729 ? ? ? 1 1 1 1 C13 ? bmse000764 2 2 1 ? ? 29.729 ? ? ? 1 1 1 1 C14 ? bmse000764 2 2 1 ? ? 29.729 ? ? ? 1 1 1 1 C15 ? bmse000764 2 2 1 ? ? 29.729 ? ? ? 1 1 1 1 C2 ? bmse000764 2 2 1 ? ? 29.729 ? ? ? 1 1 1 1 C3 ? bmse000764 2 2 1 ? ? 29.729 ? ? ? 1 1 1 1 C4 ? bmse000764 2 2 1 ? ? 29.729 ? ? ? 1 1 1 1 C5 ? bmse000764 2 2 1 ? ? 29.729 ? ? ? 1 1 1 1 C6 ? bmse000764 2 2 1 ? ? 29.729 ? ? ? 1 1 1 1 C7 ? bmse000764 2 2 1 ? ? 29.729 ? ? ? 1 1 1 1 C8 ? bmse000764 2 2 1 ? ? 29.729 ? ? ? 1 1 1 1 C9 ? bmse000764 2 3 1 ? ? 29.696 ? ? ? 1 1 1 1 C1 ? bmse000764 2 3 1 ? ? 29.696 ? ? ? 1 1 1 1 C10 ? bmse000764 2 3 1 ? ? 29.696 ? ? ? 1 1 1 1 C11 ? bmse000764 2 3 1 ? ? 29.696 ? ? ? 1 1 1 1 C12 ? bmse000764 2 3 1 ? ? 29.696 ? ? ? 1 1 1 1 C13 ? bmse000764 2 3 1 ? ? 29.696 ? ? ? 1 1 1 1 C14 ? bmse000764 2 3 1 ? ? 29.696 ? ? ? 1 1 1 1 C15 ? bmse000764 2 3 1 ? ? 29.696 ? ? ? 1 1 1 1 C2 ? bmse000764 2 3 1 ? ? 29.696 ? ? ? 1 1 1 1 C3 ? bmse000764 2 3 1 ? ? 29.696 ? ? ? 1 1 1 1 C4 ? bmse000764 2 3 1 ? ? 29.696 ? ? ? 1 1 1 1 C5 ? bmse000764 2 3 1 ? ? 29.696 ? ? ? 1 1 1 1 C6 ? bmse000764 2 3 1 ? ? 29.696 ? ? ? 1 1 1 1 C7 ? bmse000764 2 3 1 ? ? 29.696 ? ? ? 1 1 1 1 C8 ? bmse000764 2 3 1 ? ? 29.696 ? ? ? 1 1 1 1 C9 ? bmse000764 2 4 1 ? ? 29.398 ? ? ? 1 1 1 1 C1 ? bmse000764 2 4 1 ? ? 29.398 ? ? ? 1 1 1 1 C10 ? bmse000764 2 4 1 ? ? 29.398 ? ? ? 1 1 1 1 C11 ? bmse000764 2 4 1 ? ? 29.398 ? ? ? 1 1 1 1 C12 ? bmse000764 2 4 1 ? ? 29.398 ? ? ? 1 1 1 1 C13 ? bmse000764 2 4 1 ? ? 29.398 ? ? ? 1 1 1 1 C14 ? bmse000764 2 4 1 ? ? 29.398 ? ? ? 1 1 1 1 C15 ? bmse000764 2 4 1 ? ? 29.398 ? ? ? 1 1 1 1 C2 ? bmse000764 2 4 1 ? ? 29.398 ? ? ? 1 1 1 1 C3 ? bmse000764 2 4 1 ? ? 29.398 ? ? ? 1 1 1 1 C4 ? bmse000764 2 4 1 ? ? 29.398 ? ? ? 1 1 1 1 C5 ? bmse000764 2 4 1 ? ? 29.398 ? ? ? 1 1 1 1 C6 ? bmse000764 2 4 1 ? ? 29.398 ? ? ? 1 1 1 1 C7 ? bmse000764 2 4 1 ? ? 29.398 ? ? ? 1 1 1 1 C8 ? bmse000764 2 4 1 ? ? 29.398 ? ? ? 1 1 1 1 C9 ? bmse000764 2 5 1 ? ? 22.722 ? ? ? 1 1 1 1 C16 ? bmse000764 2 5 1 ? ? 22.722 ? ? ? 1 1 1 1 C17 ? bmse000764 2 6 1 ? ? 14.151 ? ? ? 1 1 1 1 C18 ? bmse000764 2 6 1 ? ? 14.151 ? ? ? 1 1 1 1 C19 ? bmse000764 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 ? ? bmse000764 2 2 ? ? bmse000764 2 3 ? ? bmse000764 2 4 ? ? bmse000764 2 5 ? ? bmse000764 2 6 ? ? bmse000764 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 22.578 ? Height bmse000764 2 2 102.892 ? Height bmse000764 2 3 25.092 ? Height bmse000764 2 4 22.993 ? Height bmse000764 2 5 22.051 ? Height bmse000764 2 6 21.985 ? Height bmse000764 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 31.969 ? bmse000764 2 2 1 29.744 ? bmse000764 2 3 1 29.698 ? bmse000764 2 4 1 29.412 ? bmse000764 2 5 1 22.733 ? bmse000764 2 6 1 14.162 ? bmse000764 2 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 bmse000764 _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 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 ? ? bmse000764 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 ? ? bmse000764 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000764 3 2 ? ? bmse000764 3 3 ? ? bmse000764 3 4 ? ? bmse000764 3 5 ? ? bmse000764 3 6 ? ? bmse000764 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 31.954 ? negative ? ? bmse000764 3 2 1 29.729 ? negative ? ? bmse000764 3 3 1 29.688 ? negative ? ? bmse000764 3 4 1 29.397 ? negative ? ? bmse000764 3 5 1 22.721 ? negative ? ? bmse000764 3 6 1 14.150 ? positive ? ? bmse000764 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 31.954 ? ? ? 1 1 1 1 C1 ? bmse000764 3 1 1 ? ? 31.954 ? ? ? 1 1 1 1 C10 ? bmse000764 3 1 1 ? ? 31.954 ? ? ? 1 1 1 1 C11 ? bmse000764 3 1 1 ? ? 31.954 ? ? ? 1 1 1 1 C12 ? bmse000764 3 1 1 ? ? 31.954 ? ? ? 1 1 1 1 C13 ? bmse000764 3 1 1 ? ? 31.954 ? ? ? 1 1 1 1 C14 ? bmse000764 3 1 1 ? ? 31.954 ? ? ? 1 1 1 1 C15 ? bmse000764 3 1 1 ? ? 31.954 ? ? ? 1 1 1 1 C2 ? bmse000764 3 1 1 ? ? 31.954 ? ? ? 1 1 1 1 C3 ? bmse000764 3 1 1 ? ? 31.954 ? ? ? 1 1 1 1 C4 ? bmse000764 3 1 1 ? ? 31.954 ? ? ? 1 1 1 1 C5 ? bmse000764 3 1 1 ? ? 31.954 ? ? ? 1 1 1 1 C6 ? bmse000764 3 1 1 ? ? 31.954 ? ? ? 1 1 1 1 C7 ? bmse000764 3 1 1 ? ? 31.954 ? ? ? 1 1 1 1 C8 ? bmse000764 3 1 1 ? ? 31.954 ? ? ? 1 1 1 1 C9 ? bmse000764 3 2 1 ? ? 29.729 ? ? ? 1 1 1 1 C1 ? bmse000764 3 2 1 ? ? 29.729 ? ? ? 1 1 1 1 C10 ? bmse000764 3 2 1 ? ? 29.729 ? ? ? 1 1 1 1 C11 ? bmse000764 3 2 1 ? ? 29.729 ? ? ? 1 1 1 1 C12 ? bmse000764 3 2 1 ? ? 29.729 ? ? ? 1 1 1 1 C13 ? bmse000764 3 2 1 ? ? 29.729 ? ? ? 1 1 1 1 C14 ? bmse000764 3 2 1 ? ? 29.729 ? ? ? 1 1 1 1 C15 ? bmse000764 3 2 1 ? ? 29.729 ? ? ? 1 1 1 1 C2 ? bmse000764 3 2 1 ? ? 29.729 ? ? ? 1 1 1 1 C3 ? bmse000764 3 2 1 ? ? 29.729 ? ? ? 1 1 1 1 C4 ? bmse000764 3 2 1 ? ? 29.729 ? ? ? 1 1 1 1 C5 ? bmse000764 3 2 1 ? ? 29.729 ? ? ? 1 1 1 1 C6 ? bmse000764 3 2 1 ? ? 29.729 ? ? ? 1 1 1 1 C7 ? bmse000764 3 2 1 ? ? 29.729 ? ? ? 1 1 1 1 C8 ? bmse000764 3 2 1 ? ? 29.729 ? ? ? 1 1 1 1 C9 ? bmse000764 3 3 1 ? ? 29.688 ? ? ? 1 1 1 1 C1 ? bmse000764 3 3 1 ? ? 29.688 ? ? ? 1 1 1 1 C10 ? bmse000764 3 3 1 ? ? 29.688 ? ? ? 1 1 1 1 C11 ? bmse000764 3 3 1 ? ? 29.688 ? ? ? 1 1 1 1 C12 ? bmse000764 3 3 1 ? ? 29.688 ? ? ? 1 1 1 1 C13 ? bmse000764 3 3 1 ? ? 29.688 ? ? ? 1 1 1 1 C14 ? bmse000764 3 3 1 ? ? 29.688 ? ? ? 1 1 1 1 C15 ? bmse000764 3 3 1 ? ? 29.688 ? ? ? 1 1 1 1 C2 ? bmse000764 3 3 1 ? ? 29.688 ? ? ? 1 1 1 1 C3 ? bmse000764 3 3 1 ? ? 29.688 ? ? ? 1 1 1 1 C4 ? bmse000764 3 3 1 ? ? 29.688 ? ? ? 1 1 1 1 C5 ? bmse000764 3 3 1 ? ? 29.688 ? ? ? 1 1 1 1 C6 ? bmse000764 3 3 1 ? ? 29.688 ? ? ? 1 1 1 1 C7 ? bmse000764 3 3 1 ? ? 29.688 ? ? ? 1 1 1 1 C8 ? bmse000764 3 3 1 ? ? 29.688 ? ? ? 1 1 1 1 C9 ? bmse000764 3 4 1 ? ? 29.397 ? ? ? 1 1 1 1 C1 ? bmse000764 3 4 1 ? ? 29.397 ? ? ? 1 1 1 1 C10 ? bmse000764 3 4 1 ? ? 29.397 ? ? ? 1 1 1 1 C11 ? bmse000764 3 4 1 ? ? 29.397 ? ? ? 1 1 1 1 C12 ? bmse000764 3 4 1 ? ? 29.397 ? ? ? 1 1 1 1 C13 ? bmse000764 3 4 1 ? ? 29.397 ? ? ? 1 1 1 1 C14 ? bmse000764 3 4 1 ? ? 29.397 ? ? ? 1 1 1 1 C15 ? bmse000764 3 4 1 ? ? 29.397 ? ? ? 1 1 1 1 C2 ? bmse000764 3 4 1 ? ? 29.397 ? ? ? 1 1 1 1 C3 ? bmse000764 3 4 1 ? ? 29.397 ? ? ? 1 1 1 1 C4 ? bmse000764 3 4 1 ? ? 29.397 ? ? ? 1 1 1 1 C5 ? bmse000764 3 4 1 ? ? 29.397 ? ? ? 1 1 1 1 C6 ? bmse000764 3 4 1 ? ? 29.397 ? ? ? 1 1 1 1 C7 ? bmse000764 3 4 1 ? ? 29.397 ? ? ? 1 1 1 1 C8 ? bmse000764 3 4 1 ? ? 29.397 ? ? ? 1 1 1 1 C9 ? bmse000764 3 5 1 ? ? 22.721 ? ? ? 1 1 1 1 C16 ? bmse000764 3 5 1 ? ? 22.721 ? ? ? 1 1 1 1 C17 ? bmse000764 3 6 1 ? ? 14.150 ? ? ? 1 1 1 1 C18 ? bmse000764 3 6 1 ? ? 14.150 ? ? ? 1 1 1 1 C19 ? bmse000764 3 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 bmse000764 _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 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 ? ? bmse000764 4 2 C 13 "Full C" ? 18854.049891114 ? ? bmse000764 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 ? ? bmse000764 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000764 4 2 ? ? bmse000764 4 3 ? ? bmse000764 4 4 ? ? bmse000764 4 5 ? ? bmse000764 4 6 ? ? bmse000764 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 1.255 ? ? ? 1JCH bmse000764 4 1 2 31.870 ? ? ? 1JCH bmse000764 4 2 1 1.254 ? ? ? 1JCH bmse000764 4 2 2 29.644 ? ? ? 1JCH bmse000764 4 3 1 1.282 ? ? ? 1JCH bmse000764 4 3 2 22.678 ? ? ? 1JCH bmse000764 4 4 1 0.881 ? ? ? 1JCH bmse000764 4 4 2 14.242 ? ? ? 1JCH bmse000764 4 5 1 0.874 ? ? ? LR bmse000764 4 5 2 22.761 ? ? ? LR bmse000764 4 6 1 1.306 ? ? ? LR bmse000764 4 6 2 14.145 ? ? ? LR bmse000764 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H20 ? bmse000764 4 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H21 ? bmse000764 4 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H22 ? bmse000764 4 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H23 ? bmse000764 4 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H24 ? bmse000764 4 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H25 ? bmse000764 4 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H26 ? bmse000764 4 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H27 ? bmse000764 4 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H28 ? bmse000764 4 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H29 ? bmse000764 4 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H30 ? bmse000764 4 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H31 ? bmse000764 4 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H32 ? bmse000764 4 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H33 ? bmse000764 4 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H34 ? bmse000764 4 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H35 ? bmse000764 4 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H36 ? bmse000764 4 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H37 ? bmse000764 4 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H38 ? bmse000764 4 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H39 ? bmse000764 4 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H40 ? bmse000764 4 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H41 ? bmse000764 4 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H42 ? bmse000764 4 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H43 ? bmse000764 4 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H44 ? bmse000764 4 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H45 ? bmse000764 4 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H46 ? bmse000764 4 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H47 ? bmse000764 4 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H48 ? bmse000764 4 1 1 ? ? 1.255 ? ? ? 1 1 1 1 H49 ? bmse000764 4 1 2 ? ? 31.870 ? ? ? 1 1 1 1 C1 ? bmse000764 4 1 2 ? ? 31.870 ? ? ? 1 1 1 1 C10 ? bmse000764 4 1 2 ? ? 31.870 ? ? ? 1 1 1 1 C11 ? bmse000764 4 1 2 ? ? 31.870 ? ? ? 1 1 1 1 C12 ? bmse000764 4 1 2 ? ? 31.870 ? ? ? 1 1 1 1 C13 ? bmse000764 4 1 2 ? ? 31.870 ? ? ? 1 1 1 1 C14 ? bmse000764 4 1 2 ? ? 31.870 ? ? ? 1 1 1 1 C15 ? bmse000764 4 1 2 ? ? 31.870 ? ? ? 1 1 1 1 C2 ? bmse000764 4 1 2 ? ? 31.870 ? ? ? 1 1 1 1 C3 ? bmse000764 4 1 2 ? ? 31.870 ? ? ? 1 1 1 1 C4 ? bmse000764 4 1 2 ? ? 31.870 ? ? ? 1 1 1 1 C5 ? bmse000764 4 1 2 ? ? 31.870 ? ? ? 1 1 1 1 C6 ? bmse000764 4 1 2 ? ? 31.870 ? ? ? 1 1 1 1 C7 ? bmse000764 4 1 2 ? ? 31.870 ? ? ? 1 1 1 1 C8 ? bmse000764 4 1 2 ? ? 31.870 ? ? ? 1 1 1 1 C9 ? bmse000764 4 2 1 ? ? 1.254 ? ? ? 1 1 1 1 H20 ? bmse000764 4 2 1 ? ? 1.254 ? ? ? 1 1 1 1 H21 ? bmse000764 4 2 1 ? ? 1.254 ? ? ? 1 1 1 1 H22 ? bmse000764 4 2 1 ? ? 1.254 ? ? ? 1 1 1 1 H23 ? bmse000764 4 2 1 ? ? 1.254 ? ? ? 1 1 1 1 H24 ? bmse000764 4 2 1 ? ? 1.254 ? ? ? 1 1 1 1 H25 ? bmse000764 4 2 1 ? ? 1.254 ? ? ? 1 1 1 1 H26 ? bmse000764 4 2 1 ? ? 1.254 ? ? ? 1 1 1 1 H27 ? bmse000764 4 2 1 ? ? 1.254 ? ? ? 1 1 1 1 H28 ? bmse000764 4 2 1 ? ? 1.254 ? ? ? 1 1 1 1 H29 ? bmse000764 4 2 1 ? ? 1.254 ? ? ? 1 1 1 1 H30 ? bmse000764 4 2 1 ? ? 1.254 ? ? ? 1 1 1 1 H31 ? bmse000764 4 2 1 ? ? 1.254 ? ? ? 1 1 1 1 H32 ? bmse000764 4 2 1 ? ? 1.254 ? ? ? 1 1 1 1 H33 ? bmse000764 4 2 1 ? ? 1.254 ? ? ? 1 1 1 1 H34 ? bmse000764 4 2 1 ? ? 1.254 ? ? ? 1 1 1 1 H35 ? bmse000764 4 2 1 ? ? 1.254 ? ? ? 1 1 1 1 H36 ? bmse000764 4 2 1 ? ? 1.254 ? ? ? 1 1 1 1 H37 ? bmse000764 4 2 1 ? ? 1.254 ? ? ? 1 1 1 1 H38 ? bmse000764 4 2 1 ? ? 1.254 ? ? ? 1 1 1 1 H39 ? bmse000764 4 2 1 ? ? 1.254 ? ? ? 1 1 1 1 H40 ? bmse000764 4 2 1 ? ? 1.254 ? ? ? 1 1 1 1 H41 ? bmse000764 4 2 1 ? ? 1.254 ? ? ? 1 1 1 1 H42 ? bmse000764 4 2 1 ? ? 1.254 ? ? ? 1 1 1 1 H43 ? bmse000764 4 2 1 ? ? 1.254 ? ? ? 1 1 1 1 H44 ? bmse000764 4 2 1 ? ? 1.254 ? ? ? 1 1 1 1 H45 ? bmse000764 4 2 1 ? ? 1.254 ? ? ? 1 1 1 1 H46 ? bmse000764 4 2 1 ? ? 1.254 ? ? ? 1 1 1 1 H47 ? bmse000764 4 2 1 ? ? 1.254 ? ? ? 1 1 1 1 H48 ? bmse000764 4 2 1 ? ? 1.254 ? ? ? 1 1 1 1 H49 ? bmse000764 4 2 2 ? ? 29.644 ? ? ? 1 1 1 1 C1 ? bmse000764 4 2 2 ? ? 29.644 ? ? ? 1 1 1 1 C10 ? bmse000764 4 2 2 ? ? 29.644 ? ? ? 1 1 1 1 C11 ? bmse000764 4 2 2 ? ? 29.644 ? ? ? 1 1 1 1 C12 ? bmse000764 4 2 2 ? ? 29.644 ? ? ? 1 1 1 1 C13 ? bmse000764 4 2 2 ? ? 29.644 ? ? ? 1 1 1 1 C14 ? bmse000764 4 2 2 ? ? 29.644 ? ? ? 1 1 1 1 C15 ? bmse000764 4 2 2 ? ? 29.644 ? ? ? 1 1 1 1 C2 ? bmse000764 4 2 2 ? ? 29.644 ? ? ? 1 1 1 1 C3 ? bmse000764 4 2 2 ? ? 29.644 ? ? ? 1 1 1 1 C4 ? bmse000764 4 2 2 ? ? 29.644 ? ? ? 1 1 1 1 C5 ? bmse000764 4 2 2 ? ? 29.644 ? ? ? 1 1 1 1 C6 ? bmse000764 4 2 2 ? ? 29.644 ? ? ? 1 1 1 1 C7 ? bmse000764 4 2 2 ? ? 29.644 ? ? ? 1 1 1 1 C8 ? bmse000764 4 2 2 ? ? 29.644 ? ? ? 1 1 1 1 C9 ? bmse000764 4 3 1 ? ? 1.282 ? ? ? 1 1 1 1 H50 ? bmse000764 4 3 1 ? ? 1.282 ? ? ? 1 1 1 1 H51 ? bmse000764 4 3 1 ? ? 1.282 ? ? ? 1 1 1 1 H52 ? bmse000764 4 3 1 ? ? 1.282 ? ? ? 1 1 1 1 H53 ? bmse000764 4 3 2 ? ? 22.678 ? ? ? 1 1 1 1 C16 ? bmse000764 4 3 2 ? ? 22.678 ? ? ? 1 1 1 1 C17 ? bmse000764 4 4 1 ? ? 0.881 ? ? ? 1 1 1 1 H54 ? bmse000764 4 4 1 ? ? 0.881 ? ? ? 1 1 1 1 H55 ? bmse000764 4 4 1 ? ? 0.881 ? ? ? 1 1 1 1 H56 ? bmse000764 4 4 1 ? ? 0.881 ? ? ? 1 1 1 1 H57 ? bmse000764 4 4 1 ? ? 0.881 ? ? ? 1 1 1 1 H58 ? bmse000764 4 4 1 ? ? 0.881 ? ? ? 1 1 1 1 H59 ? bmse000764 4 4 2 ? ? 14.242 ? ? ? 1 1 1 1 C18 ? bmse000764 4 4 2 ? ? 14.242 ? ? ? 1 1 1 1 C19 ? bmse000764 4 5 1 ? ? 0.874 ? ? ? 1 1 1 1 H54 ? bmse000764 4 5 1 ? ? 0.874 ? ? ? 1 1 1 1 H55 ? bmse000764 4 5 1 ? ? 0.874 ? ? ? 1 1 1 1 H56 ? bmse000764 4 5 1 ? ? 0.874 ? ? ? 1 1 1 1 H57 ? bmse000764 4 5 1 ? ? 0.874 ? ? ? 1 1 1 1 H58 ? bmse000764 4 5 1 ? ? 0.874 ? ? ? 1 1 1 1 H59 ? bmse000764 4 5 2 ? ? 22.761 ? ? ? 1 1 1 1 C16 ? bmse000764 4 5 2 ? ? 22.761 ? ? ? 1 1 1 1 C17 ? bmse000764 4 6 1 ? ? 1.306 ? ? ? 1 1 1 1 H50 ? bmse000764 4 6 1 ? ? 1.306 ? ? ? 1 1 1 1 H51 ? bmse000764 4 6 1 ? ? 1.306 ? ? ? 1 1 1 1 H52 ? bmse000764 4 6 1 ? ? 1.306 ? ? ? 1 1 1 1 H53 ? bmse000764 4 6 2 ? ? 14.145 ? ? ? 1 1 1 1 C18 ? bmse000764 4 6 2 ? ? 14.145 ? ? ? 1 1 1 1 C19 ? bmse000764 4 stop_ save_