data_bmse000753 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000753 _Entry.Title polyoxyethylene_23_lauryl_ether _Entry.Version_type update _Entry.Submission_date 2010-06-22 _Entry.Accession_date 2010-06-23 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2010-06-23 _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 polyoxyethylene_23_lauryl_ether 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 ? ? ? bmse000753 2 Mark Anderson ? E. ? bmse000753 3 John Markley ? L. ? bmse000753 4 Ravi Rapolu ? ? ? bmse000753 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 bmse000753 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000753 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 96 bmse000753 "1H chemical shifts" 55 bmse000753 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2010-06-23 2010-06-23 original BMRB "Original spectra from MMC" bmse000753 2 2010-08-06 2010-08-06 update Author "1H_13C_HSQC data updated" bmse000753 3 2010-10-08 2010-10-08 update BMRB "Removed empty loops for database compliance" bmse000753 4 2010-10-12 2010-10-12 update BMRB "Corrected C Atom_group in chem shift reference" bmse000753 5 2010-11-16 2010-11-16 update BMRB "Updated chem comp Paramagnetic and Aromatic" bmse000753 6 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000753 7 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000753 8 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000753 9 2012-06-06 2012-06-06 update BMRB "Updating transitions; fixed peak description" bmse000753 10 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000753 11 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 111677882 to database loop" bmse000753 12 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000753 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000753 _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. ? bmse000753 1 2 T. Barrett T. ? ? bmse000753 1 3 D. Benson D. A. ? bmse000753 1 4 S. Bryant S. H. ? bmse000753 1 5 K. Canese K. ? ? bmse000753 1 6 V. Chetvenin V. ? ? bmse000753 1 7 D. Church D. M. ? bmse000753 1 8 M. DiCuccio M. ? ? bmse000753 1 9 R. Edgar R. ? ? bmse000753 1 10 S. Federhen S. ? ? bmse000753 1 11 L. Geer L. Y. ? bmse000753 1 12 W. Helmberg W. ? ? bmse000753 1 13 Y. Kapustin Y. ? ? bmse000753 1 14 D. Kenton D. L. ? bmse000753 1 15 O. Khovayko O. ? ? bmse000753 1 16 D. Lipman D. J. ? bmse000753 1 17 T. Madden T. L. ? bmse000753 1 18 D. Maglott D. R. ? bmse000753 1 19 J. Ostell J. ? ? bmse000753 1 20 K. Pruitt K. D. ? bmse000753 1 21 G. Schuler G. D. ? bmse000753 1 22 L. Schriml L. M. ? bmse000753 1 23 E. Sequeira E. ? ? bmse000753 1 24 S. Sherry S. T. ? bmse000753 1 25 K. Sirotkin K. ? ? bmse000753 1 26 A. Souvorov A. ? ? bmse000753 1 27 G. Starchenko G. ? ? bmse000753 1 28 T. Suzek T. O. ? bmse000753 1 29 R. Tatusov R. ? ? bmse000753 1 30 T. Tatusova T. A. ? bmse000753 1 31 L. Bagner L. ? ? bmse000753 1 32 E. Yaschenko E. ? ? bmse000753 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000753 _Assembly.ID 1 _Assembly.Name 'Polyoxyethylene 23 lauryl ether' _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 "Polyoxyethylene 23 lauryl ether" 1 $Polyoxyethylene-23-lauryl-ether yes native no no ? ? ? bmse000753 1 stop_ save_ save_Polyoxyethylene-23-lauryl-ether _Entity.Sf_category entity _Entity.Sf_framecode Polyoxyethylene-23-lauryl-ether _Entity.Entry_ID bmse000753 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 'Polyoxyethylene 23 lauryl ether' _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 bmse000753 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 bmse000753 _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 $Polyoxyethylene-23-lauryl-ether . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000753 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 bmse000753 _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 $Polyoxyethylene-23-lauryl-ether . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000753 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000753 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'Polyoxyethylene 23 lauryl ether' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000753 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code InChI=1S/C14H30O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15/h15H,2-14H2,1H3 _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 'C14 H30 O2' _Chem_comp.Formula_weight 230.3868 _Chem_comp.Formula_mono_iso_wt_nat 230.2245802072 _Chem_comp.Formula_mono_iso_wt_13C 244.2715479364 _Chem_comp.Formula_mono_iso_wt_15N 230.2245802072 _Chem_comp.Formula_mono_iso_wt_13C_15N 244.2715479364 _Chem_comp.Image_file_name standards/polyoxyethylene_23_lauryl_ether/lit/24750.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/polyoxyethylene_23_lauryl_ether/lit/24750.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 "Romopal LN" synonym bmse000753 1 "Lubrol PX" synonym bmse000753 1 2-(dodecyloxy)ethanol synonym bmse000753 1 Laureth synonym bmse000753 1 "Lauromacrogol 400" synonym bmse000753 1 "PEG-11 Lauryl ether" synonym bmse000753 1 Aethoxysklerol synonym bmse000753 1 "Adeka Carpol M 2" synonym bmse000753 1 "Slovasol S" synonym bmse000753 1 "Nikkol BL" synonym bmse000753 1 "Carsonol L 3" synonym bmse000753 1 "Nonaethyleneglycol monododecyl ether" synonym bmse000753 1 "Actinol L3" synonym bmse000753 1 alpha-Dodecyl-omega-hydroxypoly(oxy-1,2ethanediyl) synonym bmse000753 1 "Laureth 4" synonym bmse000753 1 "Arapol 0712" synonym bmse000753 1 "Pegnol L 12" synonym bmse000753 1 Polidocanol synonym bmse000753 1 "Laureth 9" synonym bmse000753 1 alpha-Dodecyl-omega-hydroxypoly(oxyethylene) synonym bmse000753 1 "Texofor B 9" synonym bmse000753 1 "Dodecyl alcohol, ethoxylated" synonym bmse000753 1 "Adeka Carpol MBF 100" synonym bmse000753 1 "Chimipal AE 3" synonym bmse000753 1 "BL 9 (polyglycol)" synonym bmse000753 1 "Adekatol LA 1275" synonym bmse000753 1 "Dodecyl alcohol polyoxyethylene ether" synonym bmse000753 1 Cimagel synonym bmse000753 1 "Ethoxylated lauryl alcohol" synonym bmse000753 1 "Aldosperse L 9" synonym bmse000753 1 "Carsonol L 2" synonym bmse000753 1 "Simulsol P 4" synonym bmse000753 1 Ethoxysclerol synonym bmse000753 1 "Akyporox RLM 40" synonym bmse000753 1 Atossisclerol synonym bmse000753 1 "Akyporox RLM 160" synonym bmse000753 1 "Rokanol L" synonym bmse000753 1 "Alkasurf LAN 1" synonym bmse000753 1 "Actinol L 7" synonym bmse000753 1 "Mergital LM 11" synonym bmse000753 1 Laureth-11 synonym bmse000753 1 "Lubrol 12A9" synonym bmse000753 1 "Simulsol P 23" synonym bmse000753 1 "Noigen ET 160" synonym bmse000753 1 "Noniolite AL 20" synonym bmse000753 1 "Polyoxyethylenedodecyl ether" synonym bmse000753 1 "Polyoxyethylene 9-lauryl ether" synonym bmse000753 1 Aethoxysklerol synonym bmse000753 1 Hydroxypolyethoxydodecane synonym bmse000753 1 "Newcol 1203" synonym bmse000753 1 "40L (polyether)" synonym bmse000753 1 alpha-Dodecyl-omega-hydroxypoly(oxy-1,2-ethanediyl) synonym bmse000753 1 "Polyoxyethylene dodecyl mono ether" synonym bmse000753 1 "Glycols, polyethylene, monododecyl ether" synonym bmse000753 1 "Akyporox RLM 22" synonym bmse000753 1 "Ethosperse LA 23" synonym bmse000753 1 "Dodecanol, ethoxylate" synonym bmse000753 1 "Akyporox RLM 230" synonym bmse000753 1 "Poly(oxy-1,2-ethanediyl), alpha-dodecyl-omega-hydroxy-" synonym bmse000753 1 3,6,9,12,15,18,21,24,27-Nonaoxanonatriacontan-1-ol synonym bmse000753 1 "Alkasurf LAN 3" synonym bmse000753 1 Polidocanol synonym bmse000753 1 Aetoxisclerol synonym bmse000753 1 "Polyethylene glycol monododecyl ether" synonym bmse000753 1 "Polyoxyethylene lauryl ether" synonym bmse000753 1 "Ethosperse LA 12" synonym bmse000753 1 "Ethoxylated dodecyl alcohol" synonym bmse000753 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 2-dodecoxyethanol PUBCHEM_IUPAC_NAME bmse000753 1 2-lauryloxyethanol PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000753 1 2-dodecoxyethanol PUBCHEM_IUPAC_OPENEYE_NAME bmse000753 1 2-dodecoxyethanol PUBCHEM_IUPAC_CAS_NAME bmse000753 1 2-dodecoxyethanol PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000753 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CCCCCCCCCCCCOCCO bmse000753 1 isomeric CCCCCCCCCCCCOCCO bmse000753 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 ? ? ? ? 12.3923 -0.2500 bmse000753 1 O2 O ? ? ? ? 14.9904 0.2500 bmse000753 1 C3 C ? ? ? ? 7.1962 -0.2500 bmse000753 1 C4 C ? ? ? ? 6.3301 0.2500 bmse000753 1 C5 C ? ? ? ? 8.0622 0.2500 bmse000753 1 C6 C ? ? ? ? 5.4641 -0.2500 bmse000753 1 C7 C ? ? ? ? 8.9282 -0.2500 bmse000753 1 C8 C ? ? ? ? 4.5981 0.2500 bmse000753 1 C9 C ? ? ? ? 9.7942 0.2500 bmse000753 1 C10 C ? ? ? ? 3.7320 -0.2500 bmse000753 1 C11 C ? ? ? ? 10.6603 -0.2500 bmse000753 1 C12 C ? ? ? ? 2.8660 0.2500 bmse000753 1 C13 C ? ? ? ? 11.5263 0.2500 bmse000753 1 C14 C ? ? ? ? 2.0000 -0.2500 bmse000753 1 C15 C ? ? ? ? 13.2583 0.2500 bmse000753 1 C16 C ? ? ? ? 14.1244 -0.2500 bmse000753 1 H17 H ? ? ? ? 6.7976 -0.7249 bmse000753 1 H18 H ? ? ? ? 7.5947 -0.7249 bmse000753 1 H19 H ? ? ? ? 6.7287 0.7249 bmse000753 1 H20 H ? ? ? ? 5.9316 0.7249 bmse000753 1 H21 H ? ? ? ? 8.4607 0.7249 bmse000753 1 H22 H ? ? ? ? 7.6636 0.7249 bmse000753 1 H23 H ? ? ? ? 5.0656 -0.7249 bmse000753 1 H24 H ? ? ? ? 5.8626 -0.7249 bmse000753 1 H25 H ? ? ? ? 8.5297 -0.7249 bmse000753 1 H26 H ? ? ? ? 9.3267 -0.7249 bmse000753 1 H27 H ? ? ? ? 4.9966 0.7249 bmse000753 1 H28 H ? ? ? ? 4.1996 0.7249 bmse000753 1 H29 H ? ? ? ? 10.1928 0.7249 bmse000753 1 H30 H ? ? ? ? 9.3957 0.7249 bmse000753 1 H31 H ? ? ? ? 3.3335 -0.7249 bmse000753 1 H32 H ? ? ? ? 4.1306 -0.7249 bmse000753 1 H33 H ? ? ? ? 10.2617 -0.7249 bmse000753 1 H34 H ? ? ? ? 11.0588 -0.7249 bmse000753 1 H35 H ? ? ? ? 3.2646 0.7249 bmse000753 1 H36 H ? ? ? ? 2.4675 0.7249 bmse000753 1 H37 H ? ? ? ? 11.9248 0.7249 bmse000753 1 H38 H ? ? ? ? 11.1278 0.7249 bmse000753 1 H39 H ? ? ? ? 1.6900 0.2869 bmse000753 1 H40 H ? ? ? ? 1.4631 -0.5600 bmse000753 1 H41 H ? ? ? ? 2.3100 -0.7869 bmse000753 1 H42 H ? ? ? ? 13.6569 0.7249 bmse000753 1 H43 H ? ? ? ? 12.8598 0.7249 bmse000753 1 H44 H ? ? ? ? 13.7258 -0.7249 bmse000753 1 H45 H ? ? ? ? 14.5229 -0.7249 bmse000753 1 H46 H ? ? ? ? 15.5273 -0.0600 bmse000753 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 ? bmse000753 1 O2 O2 ? bmse000753 1 C3 C3 ? bmse000753 1 C4 C4 ? bmse000753 1 C5 C5 ? bmse000753 1 C6 C6 ? bmse000753 1 C7 C7 ? bmse000753 1 C8 C8 ? bmse000753 1 C9 C9 ? bmse000753 1 C10 C10 ? bmse000753 1 C11 C11 ? bmse000753 1 C12 C12 ? bmse000753 1 C13 C13 ? bmse000753 1 C14 C14 ? bmse000753 1 C15 C15 ? bmse000753 1 C16 C16 ? bmse000753 1 H17 H17 ? bmse000753 1 H18 H18 ? bmse000753 1 H19 H19 ? bmse000753 1 H20 H20 ? bmse000753 1 H21 H21 ? bmse000753 1 H22 H22 ? bmse000753 1 H23 H23 ? bmse000753 1 H24 H24 ? bmse000753 1 H25 H25 ? bmse000753 1 H26 H26 ? bmse000753 1 H27 H27 ? bmse000753 1 H28 H28 ? bmse000753 1 H29 H29 ? bmse000753 1 H30 H30 ? bmse000753 1 H31 H31 ? bmse000753 1 H32 H32 ? bmse000753 1 H33 H33 ? bmse000753 1 H34 H34 ? bmse000753 1 H35 H35 ? bmse000753 1 H36 H36 ? bmse000753 1 H37 H37 ? bmse000753 1 H38 H38 ? bmse000753 1 H39 H39 ? bmse000753 1 H40 H40 ? bmse000753 1 H41 H41 ? bmse000753 1 H42 H42 ? bmse000753 1 H43 H43 ? bmse000753 1 H44 H44 ? bmse000753 1 H45 H45 ? bmse000753 1 H46 H46 ? bmse000753 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 C13 ? bmse000753 1 2 covalent SING O1 C15 ? bmse000753 1 3 covalent SING O2 C16 ? bmse000753 1 4 covalent SING O2 H46 ? bmse000753 1 5 covalent SING C3 C4 ? bmse000753 1 6 covalent SING C3 C5 ? bmse000753 1 7 covalent SING C3 H17 ? bmse000753 1 8 covalent SING C3 H18 ? bmse000753 1 9 covalent SING C4 C6 ? bmse000753 1 10 covalent SING C4 H19 ? bmse000753 1 11 covalent SING C4 H20 ? bmse000753 1 12 covalent SING C5 C7 ? bmse000753 1 13 covalent SING C5 H21 ? bmse000753 1 14 covalent SING C5 H22 ? bmse000753 1 15 covalent SING C6 C8 ? bmse000753 1 16 covalent SING C6 H23 ? bmse000753 1 17 covalent SING C6 H24 ? bmse000753 1 18 covalent SING C7 C9 ? bmse000753 1 19 covalent SING C7 H25 ? bmse000753 1 20 covalent SING C7 H26 ? bmse000753 1 21 covalent SING C8 C10 ? bmse000753 1 22 covalent SING C8 H27 ? bmse000753 1 23 covalent SING C8 H28 ? bmse000753 1 24 covalent SING C9 C11 ? bmse000753 1 25 covalent SING C9 H29 ? bmse000753 1 26 covalent SING C9 H30 ? bmse000753 1 27 covalent SING C10 C12 ? bmse000753 1 28 covalent SING C10 H31 ? bmse000753 1 29 covalent SING C10 H32 ? bmse000753 1 30 covalent SING C11 C13 ? bmse000753 1 31 covalent SING C11 H33 ? bmse000753 1 32 covalent SING C11 H34 ? bmse000753 1 33 covalent SING C12 C14 ? bmse000753 1 34 covalent SING C12 H35 ? bmse000753 1 35 covalent SING C12 H36 ? bmse000753 1 36 covalent SING C13 H37 ? bmse000753 1 37 covalent SING C13 H38 ? bmse000753 1 38 covalent SING C14 H39 ? bmse000753 1 39 covalent SING C14 H40 ? bmse000753 1 40 covalent SING C14 H41 ? bmse000753 1 41 covalent SING C15 C16 ? bmse000753 1 42 covalent SING C15 H42 ? bmse000753 1 43 covalent SING C15 H43 ? bmse000753 1 44 covalent SING C16 H44 ? bmse000753 1 45 covalent SING C16 H45 ? bmse000753 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 111677882 sid ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 yes PubChem 24750 cid ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 yes CAS 9002-92-0 ? ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 yes PubChem 167407 sid ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 yes MMCD cq_09312 ? ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no PubChem 48423392 sid ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no PubChem 47208106 sid ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no PubChem 7848602 sid ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no PubChem 583384 sid ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no PubChem 7849055 sid ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 503027-85-8 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 8027-11-0 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 183117-57-9 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 86727-31-3 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 869893-21-0 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 1334-72-1 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 148498-91-3 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 942439-95-4 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 234761-83-2 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 384842-79-9 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 3055-99-0 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 53026-66-7 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 152206-24-1 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 147398-17-2 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 54351-54-1 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 9015-55-8 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 798544-27-1 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 6540-99-4 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 124401-71-4 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 87296-34-2 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 39316-02-4 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 56590-57-9 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 9002-92-0 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 71636-71-0 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 56093-86-8 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 348616-52-4 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 266678-04-0 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 101008-55-3 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 137736-73-3 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 64772-19-6 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 191546-41-5 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 39316-41-1 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 106254-08-4 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 14675-38-8 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 186762-97-0 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 176596-95-5 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 69344-85-0 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 106856-65-9 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 53241-34-2 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 777931-72-3 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 56939-70-9 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 37343-87-6 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 359786-16-6 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 1341-05-5 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 141875-75-4 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 221642-91-7 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 61373-94-2 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 201746-17-0 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 875119-83-8 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 86547-02-6 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 106254-09-5 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 62229-27-0 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 234764-37-5 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 57244-90-3 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 50815-86-6 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 504414-58-8 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 935753-05-2 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 234761-82-1 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 234761-81-0 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 9079-21-4 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 148093-10-1 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 51426-13-2 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 122779-58-2 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 55892-94-9 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 31798-98-8 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 101840-74-8 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 459409-03-1 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 362661-71-0 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 12789-47-8 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 55599-84-3 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 102329-60-2 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 54398-17-3 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 66048-74-6 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 102342-03-0 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 138100-08-0 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 50815-85-5 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 176235-62-4 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 11106-34-6 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 903524-77-6 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 61710-38-1 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 71932-08-6 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 189388-50-9 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 942929-81-9 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 37231-23-5 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "CAS Registry" 39363-77-4 "registry number" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no "EPA DSSTox" 31296 ? ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no CCRIS 3397 ? ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no KEGG D01993 "compound ID" ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no HSDB 4351 ? ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 1 no ChemIDplus 009002920 ? ? "Polyoxyethylene 23 lauryl ether" ? "matching entry" ? bmse000753 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 bmse000753 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000753 _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 "Polyoxyethylene 23 lauryl ether" "natural abundance" 1 $Polyoxyethylene-23-lauryl-ether ? Solute 100 ? ? mM ? sigma/aldrich "Polyoxyethylene 23 lauryl ether" ? bmse000753 1 2 CDCl3 ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000753 1 3 TMS ? ? ? ? Reference 1 ? ? % ? ? ? ? bmse000753 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 bmse000753 _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 bmse000753 1 temperature 298 ? K bmse000753 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000753 _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" ? ? bmse000753 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000753 1 Processing bmse000753 1 "Data analysis" bmse000753 1 "Peak picking" bmse000753 1 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000753 _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 bmse000753 _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 ? ? bmse000753 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000753 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000753 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000753 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000753 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000753 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000753 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000753 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/polyoxyethylene_23_lauryl_ether/nmr/bmse000753/1H/ "Time-domain (raw spectral data)" ? bmse000753 1 1 standards/polyoxyethylene_23_lauryl_ether/nmr/bmse000753/spectra_png/1H.png "Spectral image" ? bmse000753 1 2 standards/polyoxyethylene_23_lauryl_ether/nmr/bmse000753/HH_TOCSY/ "Time-domain (raw spectral data)" ? bmse000753 1 2 standards/polyoxyethylene_23_lauryl_ether/nmr/bmse000753/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000753 1 3 standards/polyoxyethylene_23_lauryl_ether/nmr/bmse000753/13C/ "Time-domain (raw spectral data)" ? bmse000753 1 3 standards/polyoxyethylene_23_lauryl_ether/nmr/bmse000753/spectra_png/13C.png "Spectral image" ? bmse000753 1 4 standards/polyoxyethylene_23_lauryl_ether/nmr/bmse000753/DEPT_90/ "Time-domain (raw spectral data)" ? bmse000753 1 4 standards/polyoxyethylene_23_lauryl_ether/nmr/bmse000753/spectra_png/DEPT_90.png "Spectral image" ? bmse000753 1 5 standards/polyoxyethylene_23_lauryl_ether/nmr/bmse000753/DEPT_135/ "Time-domain (raw spectral data)" ? bmse000753 1 5 standards/polyoxyethylene_23_lauryl_ether/nmr/bmse000753/spectra_png/DEPT_135.png "Spectral image" ? bmse000753 1 6 standards/polyoxyethylene_23_lauryl_ether/nmr/bmse000753/1H_13C_HSQC/ "Time-domain (raw spectral data)" ? bmse000753 1 6 standards/polyoxyethylene_23_lauryl_ether/nmr/bmse000753/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000753 1 7 standards/polyoxyethylene_23_lauryl_ether/nmr/bmse000753/1H_13C_HMBC/ "Time-domain (raw spectral data)" ? bmse000753 1 7 standards/polyoxyethylene_23_lauryl_ether/nmr/bmse000753/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000753 1 8 standards/polyoxyethylene_23_lauryl_ether/nmr/bmse000753/HH_COSY/ "Time-domain (raw spectral data)" ? bmse000753 1 8 standards/polyoxyethylene_23_lauryl_ether/nmr/bmse000753/spectra_png/HH_COSY.png "Spectral image" ? bmse000753 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 bmse000753 _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 ? ? ? bmse000753 1 C 13 TMS "methyl carbon" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000753 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 bmse000753 _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 bmse000753 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000753 1 3 "1D 13C" 1 $sample_1 bmse000753 1 4 "1D DEPT90" 1 $sample_1 bmse000753 1 5 "1D DEPT135" 1 $sample_1 bmse000753 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000753 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000753 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000753 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 ? ? bmse000753 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C3 C 13 31.918 ? ? 4 ? ? ? C3 ? bmse000753 1 2 1 1 1 C3 C 13 29.671 ? ? 4 ? ? ? C3 ? bmse000753 1 3 1 1 1 C3 C 13 29.635 ? ? 4 ? ? ? C3 ? bmse000753 1 4 1 1 1 C3 C 13 29.614 ? ? 4 ? ? ? C3 ? bmse000753 1 5 1 1 1 C3 C 13 29.499 ? ? 4 ? ? ? C3 ? bmse000753 1 6 1 1 1 C3 C 13 29.357 ? ? 4 ? ? ? C3 ? bmse000753 1 7 1 1 1 C3 C 13 26.080 ? ? 4 ? ? ? C3 ? bmse000753 1 8 1 1 1 C3 C 13 22.693 ? ? 4 ? ? ? C3 ? bmse000753 1 9 1 1 1 C4 C 13 31.918 ? ? 4 ? ? ? C4 ? bmse000753 1 10 1 1 1 C4 C 13 29.671 ? ? 4 ? ? ? C4 ? bmse000753 1 11 1 1 1 C4 C 13 29.635 ? ? 4 ? ? ? C4 ? bmse000753 1 12 1 1 1 C4 C 13 29.614 ? ? 4 ? ? ? C4 ? bmse000753 1 13 1 1 1 C4 C 13 29.499 ? ? 4 ? ? ? C4 ? bmse000753 1 14 1 1 1 C4 C 13 29.357 ? ? 4 ? ? ? C4 ? bmse000753 1 15 1 1 1 C4 C 13 26.080 ? ? 4 ? ? ? C4 ? bmse000753 1 16 1 1 1 C4 C 13 22.693 ? ? 4 ? ? ? C4 ? bmse000753 1 17 1 1 1 C5 C 13 31.918 ? ? 4 ? ? ? C5 ? bmse000753 1 18 1 1 1 C5 C 13 29.671 ? ? 4 ? ? ? C5 ? bmse000753 1 19 1 1 1 C5 C 13 29.635 ? ? 4 ? ? ? C5 ? bmse000753 1 20 1 1 1 C5 C 13 29.614 ? ? 4 ? ? ? C5 ? bmse000753 1 21 1 1 1 C5 C 13 29.499 ? ? 4 ? ? ? C5 ? bmse000753 1 22 1 1 1 C5 C 13 29.357 ? ? 4 ? ? ? C5 ? bmse000753 1 23 1 1 1 C5 C 13 26.080 ? ? 4 ? ? ? C5 ? bmse000753 1 24 1 1 1 C5 C 13 22.693 ? ? 4 ? ? ? C5 ? bmse000753 1 25 1 1 1 C6 C 13 31.918 ? ? 4 ? ? ? C6 ? bmse000753 1 26 1 1 1 C6 C 13 29.671 ? ? 4 ? ? ? C6 ? bmse000753 1 27 1 1 1 C6 C 13 29.635 ? ? 4 ? ? ? C6 ? bmse000753 1 28 1 1 1 C6 C 13 29.614 ? ? 4 ? ? ? C6 ? bmse000753 1 29 1 1 1 C6 C 13 29.499 ? ? 4 ? ? ? C6 ? bmse000753 1 30 1 1 1 C6 C 13 29.357 ? ? 4 ? ? ? C6 ? bmse000753 1 31 1 1 1 C6 C 13 26.080 ? ? 4 ? ? ? C6 ? bmse000753 1 32 1 1 1 C6 C 13 22.693 ? ? 4 ? ? ? C6 ? bmse000753 1 33 1 1 1 C7 C 13 31.918 ? ? 4 ? ? ? C7 ? bmse000753 1 34 1 1 1 C7 C 13 29.671 ? ? 4 ? ? ? C7 ? bmse000753 1 35 1 1 1 C7 C 13 29.635 ? ? 4 ? ? ? C7 ? bmse000753 1 36 1 1 1 C7 C 13 29.614 ? ? 4 ? ? ? C7 ? bmse000753 1 37 1 1 1 C7 C 13 29.499 ? ? 4 ? ? ? C7 ? bmse000753 1 38 1 1 1 C7 C 13 29.357 ? ? 4 ? ? ? C7 ? bmse000753 1 39 1 1 1 C7 C 13 26.080 ? ? 4 ? ? ? C7 ? bmse000753 1 40 1 1 1 C7 C 13 22.693 ? ? 4 ? ? ? C7 ? bmse000753 1 41 1 1 1 C8 C 13 31.918 ? ? 4 ? ? ? C8 ? bmse000753 1 42 1 1 1 C8 C 13 29.671 ? ? 4 ? ? ? C8 ? bmse000753 1 43 1 1 1 C8 C 13 29.635 ? ? 4 ? ? ? C8 ? bmse000753 1 44 1 1 1 C8 C 13 29.614 ? ? 4 ? ? ? C8 ? bmse000753 1 45 1 1 1 C8 C 13 29.499 ? ? 4 ? ? ? C8 ? bmse000753 1 46 1 1 1 C8 C 13 29.357 ? ? 4 ? ? ? C8 ? bmse000753 1 47 1 1 1 C8 C 13 26.080 ? ? 4 ? ? ? C8 ? bmse000753 1 48 1 1 1 C8 C 13 22.693 ? ? 4 ? ? ? C8 ? bmse000753 1 49 1 1 1 C9 C 13 31.918 ? ? 4 ? ? ? C9 ? bmse000753 1 50 1 1 1 C9 C 13 29.671 ? ? 4 ? ? ? C9 ? bmse000753 1 51 1 1 1 C9 C 13 29.635 ? ? 4 ? ? ? C9 ? bmse000753 1 52 1 1 1 C9 C 13 29.614 ? ? 4 ? ? ? C9 ? bmse000753 1 53 1 1 1 C9 C 13 29.499 ? ? 4 ? ? ? C9 ? bmse000753 1 54 1 1 1 C9 C 13 29.357 ? ? 4 ? ? ? C9 ? bmse000753 1 55 1 1 1 C9 C 13 26.080 ? ? 4 ? ? ? C9 ? bmse000753 1 56 1 1 1 C9 C 13 22.693 ? ? 4 ? ? ? C9 ? bmse000753 1 57 1 1 1 C10 C 13 31.918 ? ? 4 ? ? ? C10 ? bmse000753 1 58 1 1 1 C10 C 13 29.671 ? ? 4 ? ? ? C10 ? bmse000753 1 59 1 1 1 C10 C 13 29.635 ? ? 4 ? ? ? C10 ? bmse000753 1 60 1 1 1 C10 C 13 29.614 ? ? 4 ? ? ? C10 ? bmse000753 1 61 1 1 1 C10 C 13 29.499 ? ? 4 ? ? ? C10 ? bmse000753 1 62 1 1 1 C10 C 13 29.357 ? ? 4 ? ? ? C10 ? bmse000753 1 63 1 1 1 C10 C 13 26.080 ? ? 4 ? ? ? C10 ? bmse000753 1 64 1 1 1 C10 C 13 22.693 ? ? 4 ? ? ? C10 ? bmse000753 1 65 1 1 1 C11 C 13 31.918 ? ? 4 ? ? ? C11 ? bmse000753 1 66 1 1 1 C11 C 13 29.671 ? ? 4 ? ? ? C11 ? bmse000753 1 67 1 1 1 C11 C 13 29.635 ? ? 4 ? ? ? C11 ? bmse000753 1 68 1 1 1 C11 C 13 29.614 ? ? 4 ? ? ? C11 ? bmse000753 1 69 1 1 1 C11 C 13 29.499 ? ? 4 ? ? ? C11 ? bmse000753 1 70 1 1 1 C11 C 13 29.357 ? ? 4 ? ? ? C11 ? bmse000753 1 71 1 1 1 C11 C 13 26.080 ? ? 4 ? ? ? C11 ? bmse000753 1 72 1 1 1 C11 C 13 22.693 ? ? 4 ? ? ? C11 ? bmse000753 1 73 1 1 1 C12 C 13 31.918 ? ? 4 ? ? ? C12 ? bmse000753 1 74 1 1 1 C12 C 13 29.671 ? ? 4 ? ? ? C12 ? bmse000753 1 75 1 1 1 C12 C 13 29.635 ? ? 4 ? ? ? C12 ? bmse000753 1 76 1 1 1 C12 C 13 29.614 ? ? 4 ? ? ? C12 ? bmse000753 1 77 1 1 1 C12 C 13 29.499 ? ? 4 ? ? ? C12 ? bmse000753 1 78 1 1 1 C12 C 13 29.357 ? ? 4 ? ? ? C12 ? bmse000753 1 79 1 1 1 C12 C 13 26.080 ? ? 4 ? ? ? C12 ? bmse000753 1 80 1 1 1 C12 C 13 22.693 ? ? 4 ? ? ? C12 ? bmse000753 1 81 1 1 1 C13 C 13 72.579 ? ? 4 ? ? ? C13 ? bmse000753 1 82 1 1 1 C13 C 13 71.563 ? ? 4 ? ? ? C13 ? bmse000753 1 83 1 1 1 C13 C 13 70.539 ? ? 4 ? ? ? C13 ? bmse000753 1 84 1 1 1 C13 C 13 70.020 ? ? 4 ? ? ? C13 ? bmse000753 1 85 1 1 1 C13 C 13 61.673 ? ? 4 ? ? ? C13 ? bmse000753 1 86 1 1 1 C14 C 13 14.145 ? ? 1 ? ? ? C14 ? bmse000753 1 87 1 1 1 C15 C 13 72.579 ? ? 4 ? ? ? C15 ? bmse000753 1 88 1 1 1 C15 C 13 71.563 ? ? 4 ? ? ? C15 ? bmse000753 1 89 1 1 1 C15 C 13 70.539 ? ? 4 ? ? ? C15 ? bmse000753 1 90 1 1 1 C15 C 13 70.020 ? ? 4 ? ? ? C15 ? bmse000753 1 91 1 1 1 C15 C 13 61.673 ? ? 4 ? ? ? C15 ? bmse000753 1 92 1 1 1 C16 C 13 72.579 ? ? 4 ? ? ? C16 ? bmse000753 1 93 1 1 1 C16 C 13 71.563 ? ? 4 ? ? ? C16 ? bmse000753 1 94 1 1 1 C16 C 13 70.539 ? ? 4 ? ? ? C16 ? bmse000753 1 95 1 1 1 C16 C 13 70.020 ? ? 4 ? ? ? C16 ? bmse000753 1 96 1 1 1 C16 C 13 61.673 ? ? 4 ? ? ? C16 ? bmse000753 1 97 1 1 1 H17 H 1 1.575 ? ? 4 ? ? ? H17 ? bmse000753 1 98 1 1 1 H17 H 1 1.255 ? ? 4 ? ? ? H17 ? bmse000753 1 99 1 1 1 H18 H 1 1.575 ? ? 4 ? ? ? H18 ? bmse000753 1 100 1 1 1 H18 H 1 1.255 ? ? 4 ? ? ? H18 ? bmse000753 1 101 1 1 1 H19 H 1 1.575 ? ? 4 ? ? ? H19 ? bmse000753 1 102 1 1 1 H19 H 1 1.255 ? ? 4 ? ? ? H19 ? bmse000753 1 103 1 1 1 H20 H 1 1.575 ? ? 4 ? ? ? H20 ? bmse000753 1 104 1 1 1 H20 H 1 1.255 ? ? 4 ? ? ? H20 ? bmse000753 1 105 1 1 1 H21 H 1 1.575 ? ? 4 ? ? ? H21 ? bmse000753 1 106 1 1 1 H21 H 1 1.255 ? ? 4 ? ? ? H21 ? bmse000753 1 107 1 1 1 H22 H 1 1.575 ? ? 4 ? ? ? H22 ? bmse000753 1 108 1 1 1 H22 H 1 1.255 ? ? 4 ? ? ? H22 ? bmse000753 1 109 1 1 1 H23 H 1 1.575 ? ? 4 ? ? ? H23 ? bmse000753 1 110 1 1 1 H23 H 1 1.255 ? ? 4 ? ? ? H23 ? bmse000753 1 111 1 1 1 H24 H 1 1.575 ? ? 4 ? ? ? H24 ? bmse000753 1 112 1 1 1 H24 H 1 1.255 ? ? 4 ? ? ? H24 ? bmse000753 1 113 1 1 1 H25 H 1 1.575 ? ? 4 ? ? ? H25 ? bmse000753 1 114 1 1 1 H25 H 1 1.255 ? ? 4 ? ? ? H25 ? bmse000753 1 115 1 1 1 H26 H 1 1.575 ? ? 4 ? ? ? H26 ? bmse000753 1 116 1 1 1 H26 H 1 1.255 ? ? 4 ? ? ? H26 ? bmse000753 1 117 1 1 1 H27 H 1 1.575 ? ? 4 ? ? ? H27 ? bmse000753 1 118 1 1 1 H27 H 1 1.255 ? ? 4 ? ? ? H27 ? bmse000753 1 119 1 1 1 H28 H 1 1.575 ? ? 4 ? ? ? H28 ? bmse000753 1 120 1 1 1 H28 H 1 1.255 ? ? 4 ? ? ? H28 ? bmse000753 1 121 1 1 1 H29 H 1 1.575 ? ? 4 ? ? ? H29 ? bmse000753 1 122 1 1 1 H29 H 1 1.255 ? ? 4 ? ? ? H29 ? bmse000753 1 123 1 1 1 H30 H 1 1.575 ? ? 4 ? ? ? H30 ? bmse000753 1 124 1 1 1 H30 H 1 1.255 ? ? 4 ? ? ? H30 ? bmse000753 1 125 1 1 1 H31 H 1 1.575 ? ? 4 ? ? ? H31 ? bmse000753 1 126 1 1 1 H31 H 1 1.255 ? ? 4 ? ? ? H31 ? bmse000753 1 127 1 1 1 H32 H 1 1.575 ? ? 4 ? ? ? H32 ? bmse000753 1 128 1 1 1 H32 H 1 1.255 ? ? 4 ? ? ? H32 ? bmse000753 1 129 1 1 1 H33 H 1 1.575 ? ? 4 ? ? ? H33 ? bmse000753 1 130 1 1 1 H33 H 1 1.255 ? ? 4 ? ? ? H33 ? bmse000753 1 131 1 1 1 H34 H 1 1.575 ? ? 4 ? ? ? H34 ? bmse000753 1 132 1 1 1 H34 H 1 1.255 ? ? 4 ? ? ? H34 ? bmse000753 1 133 1 1 1 H35 H 1 1.575 ? ? 4 ? ? ? H35 ? bmse000753 1 134 1 1 1 H35 H 1 1.255 ? ? 4 ? ? ? H35 ? bmse000753 1 135 1 1 1 H36 H 1 1.575 ? ? 4 ? ? ? H36 ? bmse000753 1 136 1 1 1 H36 H 1 1.255 ? ? 4 ? ? ? H36 ? bmse000753 1 137 1 1 1 H37 H 1 3.648 ? ? 4 ? ? ? H37 ? bmse000753 1 138 1 1 1 H37 H 1 3.448 ? ? 4 ? ? ? H37 ? bmse000753 1 139 1 1 1 H38 H 1 3.648 ? ? 4 ? ? ? H38 ? bmse000753 1 140 1 1 1 H38 H 1 3.448 ? ? 4 ? ? ? H38 ? bmse000753 1 141 1 1 1 H39 H 1 0.880 ? ? 1 ? ? ? H39 ? bmse000753 1 142 1 1 1 H40 H 1 0.880 ? ? 1 ? ? ? H40 ? bmse000753 1 143 1 1 1 H41 H 1 0.880 ? ? 1 ? ? ? H41 ? bmse000753 1 144 1 1 1 H42 H 1 3.648 ? ? 4 ? ? ? H42 ? bmse000753 1 145 1 1 1 H42 H 1 3.448 ? ? 4 ? ? ? H42 ? bmse000753 1 146 1 1 1 H43 H 1 3.648 ? ? 4 ? ? ? H43 ? bmse000753 1 147 1 1 1 H43 H 1 3.448 ? ? 4 ? ? ? H43 ? bmse000753 1 148 1 1 1 H44 H 1 3.648 ? ? 4 ? ? ? H44 ? bmse000753 1 149 1 1 1 H44 H 1 3.448 ? ? 4 ? ? ? H44 ? bmse000753 1 150 1 1 1 H45 H 1 3.648 ? ? 4 ? ? ? H45 ? bmse000753 1 151 1 1 1 H45 H 1 3.448 ? ? 4 ? ? ? H45 ? bmse000753 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 bmse000753 1 1 9 bmse000753 1 1 17 bmse000753 1 1 25 bmse000753 1 1 33 bmse000753 1 1 41 bmse000753 1 1 49 bmse000753 1 1 57 bmse000753 1 1 65 bmse000753 1 1 73 bmse000753 1 2 2 bmse000753 1 2 10 bmse000753 1 2 18 bmse000753 1 2 26 bmse000753 1 2 34 bmse000753 1 2 42 bmse000753 1 2 50 bmse000753 1 2 58 bmse000753 1 2 66 bmse000753 1 2 74 bmse000753 1 3 3 bmse000753 1 3 11 bmse000753 1 3 19 bmse000753 1 3 27 bmse000753 1 3 35 bmse000753 1 3 43 bmse000753 1 3 51 bmse000753 1 3 59 bmse000753 1 3 67 bmse000753 1 3 75 bmse000753 1 4 4 bmse000753 1 4 12 bmse000753 1 4 20 bmse000753 1 4 28 bmse000753 1 4 36 bmse000753 1 4 44 bmse000753 1 4 52 bmse000753 1 4 60 bmse000753 1 4 68 bmse000753 1 4 76 bmse000753 1 5 5 bmse000753 1 5 13 bmse000753 1 5 21 bmse000753 1 5 29 bmse000753 1 5 37 bmse000753 1 5 45 bmse000753 1 5 53 bmse000753 1 5 61 bmse000753 1 5 69 bmse000753 1 5 77 bmse000753 1 6 6 bmse000753 1 6 14 bmse000753 1 6 22 bmse000753 1 6 30 bmse000753 1 6 38 bmse000753 1 6 46 bmse000753 1 6 54 bmse000753 1 6 62 bmse000753 1 6 70 bmse000753 1 6 78 bmse000753 1 7 7 bmse000753 1 7 15 bmse000753 1 7 23 bmse000753 1 7 31 bmse000753 1 7 39 bmse000753 1 7 47 bmse000753 1 7 55 bmse000753 1 7 63 bmse000753 1 7 71 bmse000753 1 7 79 bmse000753 1 8 8 bmse000753 1 8 16 bmse000753 1 8 24 bmse000753 1 8 32 bmse000753 1 8 40 bmse000753 1 8 48 bmse000753 1 8 56 bmse000753 1 8 64 bmse000753 1 8 72 bmse000753 1 8 80 bmse000753 1 9 81 bmse000753 1 9 87 bmse000753 1 9 92 bmse000753 1 10 82 bmse000753 1 10 88 bmse000753 1 10 93 bmse000753 1 11 83 bmse000753 1 11 89 bmse000753 1 11 94 bmse000753 1 12 84 bmse000753 1 12 90 bmse000753 1 12 95 bmse000753 1 13 85 bmse000753 1 13 91 bmse000753 1 13 96 bmse000753 1 14 97 bmse000753 1 14 99 bmse000753 1 14 101 bmse000753 1 14 103 bmse000753 1 14 105 bmse000753 1 14 107 bmse000753 1 14 109 bmse000753 1 14 111 bmse000753 1 14 113 bmse000753 1 14 115 bmse000753 1 14 117 bmse000753 1 14 119 bmse000753 1 14 121 bmse000753 1 14 123 bmse000753 1 14 125 bmse000753 1 14 127 bmse000753 1 14 129 bmse000753 1 14 131 bmse000753 1 14 133 bmse000753 1 14 135 bmse000753 1 15 98 bmse000753 1 15 100 bmse000753 1 15 102 bmse000753 1 15 104 bmse000753 1 15 106 bmse000753 1 15 108 bmse000753 1 15 110 bmse000753 1 15 112 bmse000753 1 15 114 bmse000753 1 15 116 bmse000753 1 15 118 bmse000753 1 15 120 bmse000753 1 15 122 bmse000753 1 15 124 bmse000753 1 15 126 bmse000753 1 15 128 bmse000753 1 15 130 bmse000753 1 15 132 bmse000753 1 15 134 bmse000753 1 15 136 bmse000753 1 16 137 bmse000753 1 16 139 bmse000753 1 16 144 bmse000753 1 16 146 bmse000753 1 16 148 bmse000753 1 16 150 bmse000753 1 17 138 bmse000753 1 17 140 bmse000753 1 17 145 bmse000753 1 17 147 bmse000753 1 17 149 bmse000753 1 17 151 bmse000753 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 bmse000753 _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 ? ? bmse000753 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 ? ? bmse000753 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000753 1 2 ? ? bmse000753 1 3 ? ? bmse000753 1 4 ? ? bmse000753 1 5 ? ? bmse000753 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 ? 0.5 integration bmse000753 1 2 ? 0.5 integration bmse000753 1 3 ? 0.5 integration bmse000753 1 4 ? 0.5 integration bmse000753 1 5 ? 0.5 integration bmse000753 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 3.648 ? ? ? s bmse000753 1 2 1 3.448 ? ? ? m bmse000753 1 3 1 1.575 ? ? ? qn bmse000753 1 4 1 1.255 ? ? ? m bmse000753 1 5 1 0.880 ? ? ? t bmse000753 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 ? ? 3.648 ? ? ? 1 1 1 1 H37 ? bmse000753 1 1 1 ? ? 3.648 ? ? ? 1 1 1 1 H38 ? bmse000753 1 1 1 ? ? 3.648 ? ? ? 1 1 1 1 H42 ? bmse000753 1 1 1 ? ? 3.648 ? ? ? 1 1 1 1 H43 ? bmse000753 1 1 1 ? ? 3.648 ? ? ? 1 1 1 1 H44 ? bmse000753 1 1 1 ? ? 3.648 ? ? ? 1 1 1 1 H45 ? bmse000753 1 2 1 ? ? 3.448 ? ? ? 1 1 1 1 H37 ? bmse000753 1 2 1 ? ? 3.448 ? ? ? 1 1 1 1 H38 ? bmse000753 1 2 1 ? ? 3.448 ? ? ? 1 1 1 1 H42 ? bmse000753 1 2 1 ? ? 3.448 ? ? ? 1 1 1 1 H43 ? bmse000753 1 2 1 ? ? 3.448 ? ? ? 1 1 1 1 H44 ? bmse000753 1 2 1 ? ? 3.448 ? ? ? 1 1 1 1 H45 ? bmse000753 1 3 1 ? ? 1.575 ? ? ? 1 1 1 1 H17 ? bmse000753 1 3 1 ? ? 1.575 ? ? ? 1 1 1 1 H18 ? bmse000753 1 3 1 ? ? 1.575 ? ? ? 1 1 1 1 H19 ? bmse000753 1 3 1 ? ? 1.575 ? ? ? 1 1 1 1 H20 ? bmse000753 1 3 1 ? ? 1.575 ? ? ? 1 1 1 1 H21 ? bmse000753 1 3 1 ? ? 1.575 ? ? ? 1 1 1 1 H22 ? bmse000753 1 3 1 ? ? 1.575 ? ? ? 1 1 1 1 H23 ? bmse000753 1 3 1 ? ? 1.575 ? ? ? 1 1 1 1 H24 ? bmse000753 1 3 1 ? ? 1.575 ? ? ? 1 1 1 1 H25 ? bmse000753 1 3 1 ? ? 1.575 ? ? ? 1 1 1 1 H26 ? bmse000753 1 3 1 ? ? 1.575 ? ? ? 1 1 1 1 H27 ? bmse000753 1 3 1 ? ? 1.575 ? ? ? 1 1 1 1 H28 ? bmse000753 1 3 1 ? ? 1.575 ? ? ? 1 1 1 1 H29 ? bmse000753 1 3 1 ? ? 1.575 ? ? ? 1 1 1 1 H30 ? bmse000753 1 3 1 ? ? 1.575 ? ? ? 1 1 1 1 H31 ? bmse000753 1 3 1 ? ? 1.575 ? ? ? 1 1 1 1 H32 ? bmse000753 1 3 1 ? ? 1.575 ? ? ? 1 1 1 1 H33 ? bmse000753 1 3 1 ? ? 1.575 ? ? ? 1 1 1 1 H34 ? bmse000753 1 3 1 ? ? 1.575 ? ? ? 1 1 1 1 H35 ? bmse000753 1 3 1 ? ? 1.575 ? ? ? 1 1 1 1 H36 ? bmse000753 1 4 1 ? ? 1.255 ? ? ? 1 1 1 1 H17 ? bmse000753 1 4 1 ? ? 1.255 ? ? ? 1 1 1 1 H18 ? bmse000753 1 4 1 ? ? 1.255 ? ? ? 1 1 1 1 H19 ? bmse000753 1 4 1 ? ? 1.255 ? ? ? 1 1 1 1 H20 ? bmse000753 1 4 1 ? ? 1.255 ? ? ? 1 1 1 1 H21 ? bmse000753 1 4 1 ? ? 1.255 ? ? ? 1 1 1 1 H22 ? bmse000753 1 4 1 ? ? 1.255 ? ? ? 1 1 1 1 H23 ? bmse000753 1 4 1 ? ? 1.255 ? ? ? 1 1 1 1 H24 ? bmse000753 1 4 1 ? ? 1.255 ? ? ? 1 1 1 1 H25 ? bmse000753 1 4 1 ? ? 1.255 ? ? ? 1 1 1 1 H26 ? bmse000753 1 4 1 ? ? 1.255 ? ? ? 1 1 1 1 H27 ? bmse000753 1 4 1 ? ? 1.255 ? ? ? 1 1 1 1 H28 ? bmse000753 1 4 1 ? ? 1.255 ? ? ? 1 1 1 1 H29 ? bmse000753 1 4 1 ? ? 1.255 ? ? ? 1 1 1 1 H30 ? bmse000753 1 4 1 ? ? 1.255 ? ? ? 1 1 1 1 H31 ? bmse000753 1 4 1 ? ? 1.255 ? ? ? 1 1 1 1 H32 ? bmse000753 1 4 1 ? ? 1.255 ? ? ? 1 1 1 1 H33 ? bmse000753 1 4 1 ? ? 1.255 ? ? ? 1 1 1 1 H34 ? bmse000753 1 4 1 ? ? 1.255 ? ? ? 1 1 1 1 H35 ? bmse000753 1 4 1 ? ? 1.255 ? ? ? 1 1 1 1 H36 ? bmse000753 1 5 1 ? ? 0.880 ? ? ? 1 1 1 1 H39 ? bmse000753 1 5 1 ? ? 0.880 ? ? ? 1 1 1 1 H40 ? bmse000753 1 5 1 ? ? 0.880 ? ? ? 1 1 1 1 H41 ? bmse000753 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 ? ? bmse000753 1 2 ? ? bmse000753 1 3 ? ? bmse000753 1 4 ? ? bmse000753 1 5 ? ? bmse000753 1 6 ? ? bmse000753 1 7 ? ? bmse000753 1 8 ? ? bmse000753 1 9 ? ? bmse000753 1 10 ? ? bmse000753 1 11 ? ? bmse000753 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 15.00 ? Height bmse000753 1 2 0.12 ? Height bmse000753 1 3 0.23 ? Height bmse000753 1 4 0.12 ? Height bmse000753 1 5 0.06 ? Height bmse000753 1 6 0.09 ? Height bmse000753 1 7 0.07 ? Height bmse000753 1 8 1.34 ? Height bmse000753 1 9 0.13 ? Height bmse000753 1 10 0.30 ? Height bmse000753 1 11 0.14 ? Height bmse000753 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 3.6485 ? bmse000753 1 2 1 3.4586 ? bmse000753 1 3 1 3.4450 ? bmse000753 1 4 1 3.4312 ? bmse000753 1 5 1 1.5883 ? bmse000753 1 6 1 1.5742 ? bmse000753 1 7 1 1.5598 ? bmse000753 1 8 1 1.2541 ? bmse000753 1 9 1 0.8934 ? bmse000753 1 10 1 0.8798 ? bmse000753 1 11 1 0.8657 ? bmse000753 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 bmse000753 _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 ? ? bmse000753 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 ? ? bmse000753 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000753 2 2 ? ? bmse000753 2 3 ? ? bmse000753 2 4 ? ? bmse000753 2 5 ? ? bmse000753 2 6 ? ? bmse000753 2 7 ? ? bmse000753 2 8 ? ? bmse000753 2 9 ? ? bmse000753 2 10 ? ? bmse000753 2 11 ? ? bmse000753 2 12 ? ? bmse000753 2 13 ? ? bmse000753 2 14 ? ? bmse000753 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 72.579 ? ? ? ? bmse000753 2 2 1 71.563 ? ? ? ? bmse000753 2 3 1 70.539 ? ? ? ? bmse000753 2 4 1 70.020 ? ? ? ? bmse000753 2 5 1 61.673 ? ? ? ? bmse000753 2 6 1 31.918 ? ? ? ? bmse000753 2 7 1 29.671 ? ? ? ? bmse000753 2 8 1 29.635 ? ? ? ? bmse000753 2 9 1 29.614 ? ? ? ? bmse000753 2 10 1 29.499 ? ? ? ? bmse000753 2 11 1 29.357 ? ? ? ? bmse000753 2 12 1 26.080 ? ? ? ? bmse000753 2 13 1 22.693 ? ? ? ? bmse000753 2 14 1 14.145 ? ? ? ? bmse000753 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 ? ? 72.579 ? ? ? 1 1 1 1 C13 ? bmse000753 2 1 1 ? ? 72.579 ? ? ? 1 1 1 1 C15 ? bmse000753 2 1 1 ? ? 72.579 ? ? ? 1 1 1 1 C16 ? bmse000753 2 2 1 ? ? 71.563 ? ? ? 1 1 1 1 C13 ? bmse000753 2 2 1 ? ? 71.563 ? ? ? 1 1 1 1 C15 ? bmse000753 2 2 1 ? ? 71.563 ? ? ? 1 1 1 1 C16 ? bmse000753 2 3 1 ? ? 70.539 ? ? ? 1 1 1 1 C13 ? bmse000753 2 3 1 ? ? 70.539 ? ? ? 1 1 1 1 C15 ? bmse000753 2 3 1 ? ? 70.539 ? ? ? 1 1 1 1 C16 ? bmse000753 2 4 1 ? ? 70.020 ? ? ? 1 1 1 1 C13 ? bmse000753 2 4 1 ? ? 70.020 ? ? ? 1 1 1 1 C15 ? bmse000753 2 4 1 ? ? 70.020 ? ? ? 1 1 1 1 C16 ? bmse000753 2 5 1 ? ? 61.673 ? ? ? 1 1 1 1 C13 ? bmse000753 2 5 1 ? ? 61.673 ? ? ? 1 1 1 1 C15 ? bmse000753 2 5 1 ? ? 61.673 ? ? ? 1 1 1 1 C16 ? bmse000753 2 6 1 ? ? 31.918 ? ? ? 1 1 1 1 C10 ? bmse000753 2 6 1 ? ? 31.918 ? ? ? 1 1 1 1 C11 ? bmse000753 2 6 1 ? ? 31.918 ? ? ? 1 1 1 1 C12 ? bmse000753 2 6 1 ? ? 31.918 ? ? ? 1 1 1 1 C3 ? bmse000753 2 6 1 ? ? 31.918 ? ? ? 1 1 1 1 C4 ? bmse000753 2 6 1 ? ? 31.918 ? ? ? 1 1 1 1 C5 ? bmse000753 2 6 1 ? ? 31.918 ? ? ? 1 1 1 1 C6 ? bmse000753 2 6 1 ? ? 31.918 ? ? ? 1 1 1 1 C7 ? bmse000753 2 6 1 ? ? 31.918 ? ? ? 1 1 1 1 C8 ? bmse000753 2 6 1 ? ? 31.918 ? ? ? 1 1 1 1 C9 ? bmse000753 2 7 1 ? ? 29.671 ? ? ? 1 1 1 1 C10 ? bmse000753 2 7 1 ? ? 29.671 ? ? ? 1 1 1 1 C11 ? bmse000753 2 7 1 ? ? 29.671 ? ? ? 1 1 1 1 C12 ? bmse000753 2 7 1 ? ? 29.671 ? ? ? 1 1 1 1 C3 ? bmse000753 2 7 1 ? ? 29.671 ? ? ? 1 1 1 1 C4 ? bmse000753 2 7 1 ? ? 29.671 ? ? ? 1 1 1 1 C5 ? bmse000753 2 7 1 ? ? 29.671 ? ? ? 1 1 1 1 C6 ? bmse000753 2 7 1 ? ? 29.671 ? ? ? 1 1 1 1 C7 ? bmse000753 2 7 1 ? ? 29.671 ? ? ? 1 1 1 1 C8 ? bmse000753 2 7 1 ? ? 29.671 ? ? ? 1 1 1 1 C9 ? bmse000753 2 8 1 ? ? 29.635 ? ? ? 1 1 1 1 C10 ? bmse000753 2 8 1 ? ? 29.635 ? ? ? 1 1 1 1 C11 ? bmse000753 2 8 1 ? ? 29.635 ? ? ? 1 1 1 1 C12 ? bmse000753 2 8 1 ? ? 29.635 ? ? ? 1 1 1 1 C3 ? bmse000753 2 8 1 ? ? 29.635 ? ? ? 1 1 1 1 C4 ? bmse000753 2 8 1 ? ? 29.635 ? ? ? 1 1 1 1 C5 ? bmse000753 2 8 1 ? ? 29.635 ? ? ? 1 1 1 1 C6 ? bmse000753 2 8 1 ? ? 29.635 ? ? ? 1 1 1 1 C7 ? bmse000753 2 8 1 ? ? 29.635 ? ? ? 1 1 1 1 C8 ? bmse000753 2 8 1 ? ? 29.635 ? ? ? 1 1 1 1 C9 ? bmse000753 2 9 1 ? ? 29.614 ? ? ? 1 1 1 1 C10 ? bmse000753 2 9 1 ? ? 29.614 ? ? ? 1 1 1 1 C11 ? bmse000753 2 9 1 ? ? 29.614 ? ? ? 1 1 1 1 C12 ? bmse000753 2 9 1 ? ? 29.614 ? ? ? 1 1 1 1 C3 ? bmse000753 2 9 1 ? ? 29.614 ? ? ? 1 1 1 1 C4 ? bmse000753 2 9 1 ? ? 29.614 ? ? ? 1 1 1 1 C5 ? bmse000753 2 9 1 ? ? 29.614 ? ? ? 1 1 1 1 C6 ? bmse000753 2 9 1 ? ? 29.614 ? ? ? 1 1 1 1 C7 ? bmse000753 2 9 1 ? ? 29.614 ? ? ? 1 1 1 1 C8 ? bmse000753 2 9 1 ? ? 29.614 ? ? ? 1 1 1 1 C9 ? bmse000753 2 10 1 ? ? 29.499 ? ? ? 1 1 1 1 C10 ? bmse000753 2 10 1 ? ? 29.499 ? ? ? 1 1 1 1 C11 ? bmse000753 2 10 1 ? ? 29.499 ? ? ? 1 1 1 1 C12 ? bmse000753 2 10 1 ? ? 29.499 ? ? ? 1 1 1 1 C3 ? bmse000753 2 10 1 ? ? 29.499 ? ? ? 1 1 1 1 C4 ? bmse000753 2 10 1 ? ? 29.499 ? ? ? 1 1 1 1 C5 ? bmse000753 2 10 1 ? ? 29.499 ? ? ? 1 1 1 1 C6 ? bmse000753 2 10 1 ? ? 29.499 ? ? ? 1 1 1 1 C7 ? bmse000753 2 10 1 ? ? 29.499 ? ? ? 1 1 1 1 C8 ? bmse000753 2 10 1 ? ? 29.499 ? ? ? 1 1 1 1 C9 ? bmse000753 2 11 1 ? ? 29.357 ? ? ? 1 1 1 1 C10 ? bmse000753 2 11 1 ? ? 29.357 ? ? ? 1 1 1 1 C11 ? bmse000753 2 11 1 ? ? 29.357 ? ? ? 1 1 1 1 C12 ? bmse000753 2 11 1 ? ? 29.357 ? ? ? 1 1 1 1 C3 ? bmse000753 2 11 1 ? ? 29.357 ? ? ? 1 1 1 1 C4 ? bmse000753 2 11 1 ? ? 29.357 ? ? ? 1 1 1 1 C5 ? bmse000753 2 11 1 ? ? 29.357 ? ? ? 1 1 1 1 C6 ? bmse000753 2 11 1 ? ? 29.357 ? ? ? 1 1 1 1 C7 ? bmse000753 2 11 1 ? ? 29.357 ? ? ? 1 1 1 1 C8 ? bmse000753 2 11 1 ? ? 29.357 ? ? ? 1 1 1 1 C9 ? bmse000753 2 12 1 ? ? 26.080 ? ? ? 1 1 1 1 C10 ? bmse000753 2 12 1 ? ? 26.080 ? ? ? 1 1 1 1 C11 ? bmse000753 2 12 1 ? ? 26.080 ? ? ? 1 1 1 1 C12 ? bmse000753 2 12 1 ? ? 26.080 ? ? ? 1 1 1 1 C3 ? bmse000753 2 12 1 ? ? 26.080 ? ? ? 1 1 1 1 C4 ? bmse000753 2 12 1 ? ? 26.080 ? ? ? 1 1 1 1 C5 ? bmse000753 2 12 1 ? ? 26.080 ? ? ? 1 1 1 1 C6 ? bmse000753 2 12 1 ? ? 26.080 ? ? ? 1 1 1 1 C7 ? bmse000753 2 12 1 ? ? 26.080 ? ? ? 1 1 1 1 C8 ? bmse000753 2 12 1 ? ? 26.080 ? ? ? 1 1 1 1 C9 ? bmse000753 2 13 1 ? ? 22.693 ? ? ? 1 1 1 1 C10 ? bmse000753 2 13 1 ? ? 22.693 ? ? ? 1 1 1 1 C11 ? bmse000753 2 13 1 ? ? 22.693 ? ? ? 1 1 1 1 C12 ? bmse000753 2 13 1 ? ? 22.693 ? ? ? 1 1 1 1 C3 ? bmse000753 2 13 1 ? ? 22.693 ? ? ? 1 1 1 1 C4 ? bmse000753 2 13 1 ? ? 22.693 ? ? ? 1 1 1 1 C5 ? bmse000753 2 13 1 ? ? 22.693 ? ? ? 1 1 1 1 C6 ? bmse000753 2 13 1 ? ? 22.693 ? ? ? 1 1 1 1 C7 ? bmse000753 2 13 1 ? ? 22.693 ? ? ? 1 1 1 1 C8 ? bmse000753 2 13 1 ? ? 22.693 ? ? ? 1 1 1 1 C9 ? bmse000753 2 14 1 ? ? 14.145 ? ? ? 1 1 1 1 C14 ? bmse000753 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 ? ? bmse000753 2 2 ? ? bmse000753 2 3 ? ? bmse000753 2 4 ? ? bmse000753 2 5 ? ? bmse000753 2 6 ? ? bmse000753 2 7 ? ? bmse000753 2 8 ? ? bmse000753 2 9 ? ? bmse000753 2 10 ? ? bmse000753 2 11 ? ? bmse000753 2 12 ? ? bmse000753 2 13 ? ? bmse000753 2 14 ? ? bmse000753 2 15 ? ? bmse000753 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 0.33 ? Height bmse000753 2 2 0.46 ? Height bmse000753 2 3 0.36 ? Height bmse000753 2 4 0.45 ? Height bmse000753 2 5 0.15 ? Height bmse000753 2 6 0.32 ? Height bmse000753 2 7 0.53 ? Height bmse000753 2 8 0.65 ? Height bmse000753 2 9 0.54 ? Height bmse000753 2 10 1.35 ? Height bmse000753 2 11 0.50 ? Height bmse000753 2 12 0.47 ? Height bmse000753 2 13 0.50 ? Height bmse000753 2 14 0.54 ? Height bmse000753 2 15 0.51 ? Height bmse000753 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 72.5786 ? bmse000753 2 2 1 71.5627 ? bmse000753 2 3 1 70.2343 ? bmse000753 2 4 1 70.0197 ? bmse000753 2 5 1 68.8396 ? bmse000753 2 6 1 61.6725 ? bmse000753 2 7 1 31.9182 ? bmse000753 2 8 1 29.6713 ? bmse000753 2 9 1 29.6350 ? bmse000753 2 10 1 29.6142 ? bmse000753 2 11 1 29.4986 ? bmse000753 2 12 1 29.3566 ? bmse000753 2 13 1 26.0797 ? bmse000753 2 14 1 22.6931 ? bmse000753 2 15 1 14.1448 ? bmse000753 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 bmse000753 _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 ? ? bmse000753 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 ? ? bmse000753 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000753 3 2 ? ? bmse000753 3 3 ? ? bmse000753 3 4 ? ? bmse000753 3 5 ? ? bmse000753 3 6 ? ? bmse000753 3 7 ? ? bmse000753 3 8 ? ? bmse000753 3 9 ? ? bmse000753 3 10 ? ? bmse000753 3 11 ? ? bmse000753 3 12 ? ? bmse000753 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 72.579 ? negative ? ? bmse000753 3 2 1 71.563 ? negative ? ? bmse000753 3 3 1 70.539 ? negative ? ? bmse000753 3 4 1 70.020 ? negative ? ? bmse000753 3 5 1 61.673 ? negative ? ? bmse000753 3 6 1 31.918 ? negative ? ? bmse000753 3 7 1 29.616 ? negative ? ? bmse000753 3 8 1 29.499 ? negative ? ? bmse000753 3 9 1 29.357 ? negative ? ? bmse000753 3 10 1 26.080 ? negative ? ? bmse000753 3 11 1 22.694 ? negative ? ? bmse000753 3 12 1 14.019 ? positive ? ? bmse000753 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 ? ? 72.579 ? ? ? 1 1 1 1 C13 ? bmse000753 3 1 1 ? ? 72.579 ? ? ? 1 1 1 1 C15 ? bmse000753 3 1 1 ? ? 72.579 ? ? ? 1 1 1 1 C16 ? bmse000753 3 2 1 ? ? 71.563 ? ? ? 1 1 1 1 C13 ? bmse000753 3 2 1 ? ? 71.563 ? ? ? 1 1 1 1 C15 ? bmse000753 3 2 1 ? ? 71.563 ? ? ? 1 1 1 1 C16 ? bmse000753 3 3 1 ? ? 70.539 ? ? ? 1 1 1 1 C13 ? bmse000753 3 3 1 ? ? 70.539 ? ? ? 1 1 1 1 C15 ? bmse000753 3 3 1 ? ? 70.539 ? ? ? 1 1 1 1 C16 ? bmse000753 3 4 1 ? ? 70.020 ? ? ? 1 1 1 1 C13 ? bmse000753 3 4 1 ? ? 70.020 ? ? ? 1 1 1 1 C15 ? bmse000753 3 4 1 ? ? 70.020 ? ? ? 1 1 1 1 C16 ? bmse000753 3 5 1 ? ? 61.673 ? ? ? 1 1 1 1 C13 ? bmse000753 3 5 1 ? ? 61.673 ? ? ? 1 1 1 1 C15 ? bmse000753 3 5 1 ? ? 61.673 ? ? ? 1 1 1 1 C16 ? bmse000753 3 6 1 ? ? 31.918 ? ? ? 1 1 1 1 C10 ? bmse000753 3 6 1 ? ? 31.918 ? ? ? 1 1 1 1 C11 ? bmse000753 3 6 1 ? ? 31.918 ? ? ? 1 1 1 1 C12 ? bmse000753 3 6 1 ? ? 31.918 ? ? ? 1 1 1 1 C3 ? bmse000753 3 6 1 ? ? 31.918 ? ? ? 1 1 1 1 C4 ? bmse000753 3 6 1 ? ? 31.918 ? ? ? 1 1 1 1 C5 ? bmse000753 3 6 1 ? ? 31.918 ? ? ? 1 1 1 1 C6 ? bmse000753 3 6 1 ? ? 31.918 ? ? ? 1 1 1 1 C7 ? bmse000753 3 6 1 ? ? 31.918 ? ? ? 1 1 1 1 C8 ? bmse000753 3 6 1 ? ? 31.918 ? ? ? 1 1 1 1 C9 ? bmse000753 3 7 1 ? ? 29.616 ? ? ? 1 1 1 1 C10 ? bmse000753 3 7 1 ? ? 29.616 ? ? ? 1 1 1 1 C11 ? bmse000753 3 7 1 ? ? 29.616 ? ? ? 1 1 1 1 C12 ? bmse000753 3 7 1 ? ? 29.616 ? ? ? 1 1 1 1 C3 ? bmse000753 3 7 1 ? ? 29.616 ? ? ? 1 1 1 1 C4 ? bmse000753 3 7 1 ? ? 29.616 ? ? ? 1 1 1 1 C5 ? bmse000753 3 7 1 ? ? 29.616 ? ? ? 1 1 1 1 C6 ? bmse000753 3 7 1 ? ? 29.616 ? ? ? 1 1 1 1 C7 ? bmse000753 3 7 1 ? ? 29.616 ? ? ? 1 1 1 1 C8 ? bmse000753 3 7 1 ? ? 29.616 ? ? ? 1 1 1 1 C9 ? bmse000753 3 8 1 ? ? 29.499 ? ? ? 1 1 1 1 C10 ? bmse000753 3 8 1 ? ? 29.499 ? ? ? 1 1 1 1 C11 ? bmse000753 3 8 1 ? ? 29.499 ? ? ? 1 1 1 1 C12 ? bmse000753 3 8 1 ? ? 29.499 ? ? ? 1 1 1 1 C3 ? bmse000753 3 8 1 ? ? 29.499 ? ? ? 1 1 1 1 C4 ? bmse000753 3 8 1 ? ? 29.499 ? ? ? 1 1 1 1 C5 ? bmse000753 3 8 1 ? ? 29.499 ? ? ? 1 1 1 1 C6 ? bmse000753 3 8 1 ? ? 29.499 ? ? ? 1 1 1 1 C7 ? bmse000753 3 8 1 ? ? 29.499 ? ? ? 1 1 1 1 C8 ? bmse000753 3 8 1 ? ? 29.499 ? ? ? 1 1 1 1 C9 ? bmse000753 3 9 1 ? ? 29.357 ? ? ? 1 1 1 1 C10 ? bmse000753 3 9 1 ? ? 29.357 ? ? ? 1 1 1 1 C11 ? bmse000753 3 9 1 ? ? 29.357 ? ? ? 1 1 1 1 C12 ? bmse000753 3 9 1 ? ? 29.357 ? ? ? 1 1 1 1 C3 ? bmse000753 3 9 1 ? ? 29.357 ? ? ? 1 1 1 1 C4 ? bmse000753 3 9 1 ? ? 29.357 ? ? ? 1 1 1 1 C5 ? bmse000753 3 9 1 ? ? 29.357 ? ? ? 1 1 1 1 C6 ? bmse000753 3 9 1 ? ? 29.357 ? ? ? 1 1 1 1 C7 ? bmse000753 3 9 1 ? ? 29.357 ? ? ? 1 1 1 1 C8 ? bmse000753 3 9 1 ? ? 29.357 ? ? ? 1 1 1 1 C9 ? bmse000753 3 10 1 ? ? 26.080 ? ? ? 1 1 1 1 C10 ? bmse000753 3 10 1 ? ? 26.080 ? ? ? 1 1 1 1 C11 ? bmse000753 3 10 1 ? ? 26.080 ? ? ? 1 1 1 1 C12 ? bmse000753 3 10 1 ? ? 26.080 ? ? ? 1 1 1 1 C3 ? bmse000753 3 10 1 ? ? 26.080 ? ? ? 1 1 1 1 C4 ? bmse000753 3 10 1 ? ? 26.080 ? ? ? 1 1 1 1 C5 ? bmse000753 3 10 1 ? ? 26.080 ? ? ? 1 1 1 1 C6 ? bmse000753 3 10 1 ? ? 26.080 ? ? ? 1 1 1 1 C7 ? bmse000753 3 10 1 ? ? 26.080 ? ? ? 1 1 1 1 C8 ? bmse000753 3 10 1 ? ? 26.080 ? ? ? 1 1 1 1 C9 ? bmse000753 3 11 1 ? ? 22.694 ? ? ? 1 1 1 1 C10 ? bmse000753 3 11 1 ? ? 22.694 ? ? ? 1 1 1 1 C11 ? bmse000753 3 11 1 ? ? 22.694 ? ? ? 1 1 1 1 C12 ? bmse000753 3 11 1 ? ? 22.694 ? ? ? 1 1 1 1 C3 ? bmse000753 3 11 1 ? ? 22.694 ? ? ? 1 1 1 1 C4 ? bmse000753 3 11 1 ? ? 22.694 ? ? ? 1 1 1 1 C5 ? bmse000753 3 11 1 ? ? 22.694 ? ? ? 1 1 1 1 C6 ? bmse000753 3 11 1 ? ? 22.694 ? ? ? 1 1 1 1 C7 ? bmse000753 3 11 1 ? ? 22.694 ? ? ? 1 1 1 1 C8 ? bmse000753 3 11 1 ? ? 22.694 ? ? ? 1 1 1 1 C9 ? bmse000753 3 12 1 ? ? 14.019 ? ? ? 1 1 1 1 C14 ? bmse000753 3 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000753 _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 ? ? bmse000753 4 2 C 13 "Full C" ? 18854.049891114 ? ? bmse000753 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 ? ? bmse000753 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000753 4 2 ? ? bmse000753 4 3 ? ? bmse000753 4 4 ? ? bmse000753 4 5 ? ? bmse000753 4 6 ? ? bmse000753 4 7 ? ? bmse000753 4 8 ? ? bmse000753 4 9 ? ? bmse000753 4 10 ? ? bmse000753 4 11 ? ? bmse000753 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 3.615 ? ? ? ? bmse000753 4 1 2 72.538 ? ? ? ? bmse000753 4 2 1 3.445 ? ? ? ? bmse000753 4 2 2 71.502 ? ? ? ? bmse000753 4 3 1 3.646 ? ? ? ? bmse000753 4 3 2 70.466 ? ? ? ? bmse000753 4 4 1 3.575 ? ? ? ? bmse000753 4 4 2 69.928 ? ? ? ? bmse000753 4 5 1 3.737 ? ? ? ? bmse000753 4 5 2 61.523 ? ? ? ? bmse000753 4 6 1 1.247 ? ? ? ? bmse000753 4 6 2 31.914 ? ? ? ? bmse000753 4 7 1 1.575 ? ? ? ? bmse000753 4 7 2 29.536 ? ? ? ? bmse000753 4 8 1 1.258 ? ? ? ? bmse000753 4 8 2 29.530 ? ? ? ? bmse000753 4 9 1 1.303 ? ? ? ? bmse000753 4 9 2 26.053 ? ? ? ? bmse000753 4 10 1 1.278 ? ? ? ? bmse000753 4 10 2 22.638 ? ? ? ? bmse000753 4 11 1 0.880 ? ? ? ? bmse000753 4 11 2 14.076 ? ? ? ? bmse000753 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 ? ? 3.615 ? ? ? 1 1 1 1 H37 4 bmse000753 4 1 1 ? ? 3.615 ? ? ? 1 1 1 1 H38 4 bmse000753 4 1 1 ? ? 3.615 ? ? ? 1 1 1 1 H42 4 bmse000753 4 1 1 ? ? 3.615 ? ? ? 1 1 1 1 H43 4 bmse000753 4 1 1 ? ? 3.615 ? ? ? 1 1 1 1 H44 4 bmse000753 4 1 1 ? ? 3.615 ? ? ? 1 1 1 1 H45 4 bmse000753 4 1 2 ? ? 72.538 ? ? ? 1 1 1 1 C13 4 bmse000753 4 1 2 ? ? 72.538 ? ? ? 1 1 1 1 C15 4 bmse000753 4 1 2 ? ? 72.538 ? ? ? 1 1 1 1 C16 4 bmse000753 4 2 1 ? ? 3.445 ? ? ? 1 1 1 1 H37 4 bmse000753 4 2 1 ? ? 3.445 ? ? ? 1 1 1 1 H38 4 bmse000753 4 2 1 ? ? 3.445 ? ? ? 1 1 1 1 H42 4 bmse000753 4 2 1 ? ? 3.445 ? ? ? 1 1 1 1 H43 4 bmse000753 4 2 1 ? ? 3.445 ? ? ? 1 1 1 1 H44 4 bmse000753 4 2 1 ? ? 3.445 ? ? ? 1 1 1 1 H45 4 bmse000753 4 2 2 ? ? 71.502 ? ? ? 1 1 1 1 C13 4 bmse000753 4 2 2 ? ? 71.502 ? ? ? 1 1 1 1 C15 4 bmse000753 4 2 2 ? ? 71.502 ? ? ? 1 1 1 1 C16 4 bmse000753 4 3 1 ? ? 3.646 ? ? ? 1 1 1 1 H37 4 bmse000753 4 3 1 ? ? 3.646 ? ? ? 1 1 1 1 H38 4 bmse000753 4 3 1 ? ? 3.646 ? ? ? 1 1 1 1 H42 4 bmse000753 4 3 1 ? ? 3.646 ? ? ? 1 1 1 1 H43 4 bmse000753 4 3 1 ? ? 3.646 ? ? ? 1 1 1 1 H44 4 bmse000753 4 3 1 ? ? 3.646 ? ? ? 1 1 1 1 H45 4 bmse000753 4 3 2 ? ? 70.466 ? ? ? 1 1 1 1 C13 4 bmse000753 4 3 2 ? ? 70.466 ? ? ? 1 1 1 1 C15 4 bmse000753 4 3 2 ? ? 70.466 ? ? ? 1 1 1 1 C16 4 bmse000753 4 4 1 ? ? 3.575 ? ? ? 1 1 1 1 H37 4 bmse000753 4 4 1 ? ? 3.575 ? ? ? 1 1 1 1 H38 4 bmse000753 4 4 1 ? ? 3.575 ? ? ? 1 1 1 1 H42 4 bmse000753 4 4 1 ? ? 3.575 ? ? ? 1 1 1 1 H43 4 bmse000753 4 4 1 ? ? 3.575 ? ? ? 1 1 1 1 H44 4 bmse000753 4 4 1 ? ? 3.575 ? ? ? 1 1 1 1 H45 4 bmse000753 4 4 2 ? ? 69.928 ? ? ? 1 1 1 1 C13 4 bmse000753 4 4 2 ? ? 69.928 ? ? ? 1 1 1 1 C15 4 bmse000753 4 4 2 ? ? 69.928 ? ? ? 1 1 1 1 C16 4 bmse000753 4 5 1 ? ? 3.737 ? ? ? 1 1 1 1 H37 4 bmse000753 4 5 1 ? ? 3.737 ? ? ? 1 1 1 1 H38 4 bmse000753 4 5 1 ? ? 3.737 ? ? ? 1 1 1 1 H42 4 bmse000753 4 5 1 ? ? 3.737 ? ? ? 1 1 1 1 H43 4 bmse000753 4 5 1 ? ? 3.737 ? ? ? 1 1 1 1 H44 4 bmse000753 4 5 1 ? ? 3.737 ? ? ? 1 1 1 1 H45 4 bmse000753 4 5 2 ? ? 61.523 ? ? ? 1 1 1 1 C13 4 bmse000753 4 5 2 ? ? 61.523 ? ? ? 1 1 1 1 C15 4 bmse000753 4 5 2 ? ? 61.523 ? ? ? 1 1 1 1 C16 4 bmse000753 4 6 1 ? ? 1.247 ? ? ? 1 1 1 1 H17 4 bmse000753 4 6 1 ? ? 1.247 ? ? ? 1 1 1 1 H18 4 bmse000753 4 6 1 ? ? 1.247 ? ? ? 1 1 1 1 H19 4 bmse000753 4 6 1 ? ? 1.247 ? ? ? 1 1 1 1 H20 4 bmse000753 4 6 1 ? ? 1.247 ? ? ? 1 1 1 1 H21 4 bmse000753 4 6 1 ? ? 1.247 ? ? ? 1 1 1 1 H22 4 bmse000753 4 6 1 ? ? 1.247 ? ? ? 1 1 1 1 H23 4 bmse000753 4 6 1 ? ? 1.247 ? ? ? 1 1 1 1 H24 4 bmse000753 4 6 1 ? ? 1.247 ? ? ? 1 1 1 1 H25 4 bmse000753 4 6 1 ? ? 1.247 ? ? ? 1 1 1 1 H26 4 bmse000753 4 6 1 ? ? 1.247 ? ? ? 1 1 1 1 H27 4 bmse000753 4 6 1 ? ? 1.247 ? ? ? 1 1 1 1 H28 4 bmse000753 4 6 1 ? ? 1.247 ? ? ? 1 1 1 1 H29 4 bmse000753 4 6 1 ? ? 1.247 ? ? ? 1 1 1 1 H30 4 bmse000753 4 6 1 ? ? 1.247 ? ? ? 1 1 1 1 H31 4 bmse000753 4 6 1 ? ? 1.247 ? ? ? 1 1 1 1 H32 4 bmse000753 4 6 1 ? ? 1.247 ? ? ? 1 1 1 1 H33 4 bmse000753 4 6 1 ? ? 1.247 ? ? ? 1 1 1 1 H34 4 bmse000753 4 6 1 ? ? 1.247 ? ? ? 1 1 1 1 H35 4 bmse000753 4 6 1 ? ? 1.247 ? ? ? 1 1 1 1 H36 4 bmse000753 4 6 1 ? ? 1.247 ? ? ? 1 1 1 1 H39 4 bmse000753 4 6 1 ? ? 1.247 ? ? ? 1 1 1 1 H40 4 bmse000753 4 6 1 ? ? 1.247 ? ? ? 1 1 1 1 H41 4 bmse000753 4 6 2 ? ? 31.914 ? ? ? 1 1 1 1 C10 4 bmse000753 4 6 2 ? ? 31.914 ? ? ? 1 1 1 1 C11 4 bmse000753 4 6 2 ? ? 31.914 ? ? ? 1 1 1 1 C12 4 bmse000753 4 6 2 ? ? 31.914 ? ? ? 1 1 1 1 C3 4 bmse000753 4 6 2 ? ? 31.914 ? ? ? 1 1 1 1 C4 4 bmse000753 4 6 2 ? ? 31.914 ? ? ? 1 1 1 1 C5 4 bmse000753 4 6 2 ? ? 31.914 ? ? ? 1 1 1 1 C6 4 bmse000753 4 6 2 ? ? 31.914 ? ? ? 1 1 1 1 C7 4 bmse000753 4 6 2 ? ? 31.914 ? ? ? 1 1 1 1 C8 4 bmse000753 4 6 2 ? ? 31.914 ? ? ? 1 1 1 1 C9 4 bmse000753 4 7 1 ? ? 1.575 ? ? ? 1 1 1 1 H17 4 bmse000753 4 7 1 ? ? 1.575 ? ? ? 1 1 1 1 H18 4 bmse000753 4 7 1 ? ? 1.575 ? ? ? 1 1 1 1 H19 4 bmse000753 4 7 1 ? ? 1.575 ? ? ? 1 1 1 1 H20 4 bmse000753 4 7 1 ? ? 1.575 ? ? ? 1 1 1 1 H21 4 bmse000753 4 7 1 ? ? 1.575 ? ? ? 1 1 1 1 H22 4 bmse000753 4 7 1 ? ? 1.575 ? ? ? 1 1 1 1 H23 4 bmse000753 4 7 1 ? ? 1.575 ? ? ? 1 1 1 1 H24 4 bmse000753 4 7 1 ? ? 1.575 ? ? ? 1 1 1 1 H25 4 bmse000753 4 7 1 ? ? 1.575 ? ? ? 1 1 1 1 H26 4 bmse000753 4 7 1 ? ? 1.575 ? ? ? 1 1 1 1 H27 4 bmse000753 4 7 1 ? ? 1.575 ? ? ? 1 1 1 1 H28 4 bmse000753 4 7 1 ? ? 1.575 ? ? ? 1 1 1 1 H29 4 bmse000753 4 7 1 ? ? 1.575 ? ? ? 1 1 1 1 H30 4 bmse000753 4 7 1 ? ? 1.575 ? ? ? 1 1 1 1 H31 4 bmse000753 4 7 1 ? ? 1.575 ? ? ? 1 1 1 1 H32 4 bmse000753 4 7 1 ? ? 1.575 ? ? ? 1 1 1 1 H33 4 bmse000753 4 7 1 ? ? 1.575 ? ? ? 1 1 1 1 H34 4 bmse000753 4 7 1 ? ? 1.575 ? ? ? 1 1 1 1 H35 4 bmse000753 4 7 1 ? ? 1.575 ? ? ? 1 1 1 1 H36 4 bmse000753 4 7 1 ? ? 1.575 ? ? ? 1 1 1 1 H39 4 bmse000753 4 7 1 ? ? 1.575 ? ? ? 1 1 1 1 H40 4 bmse000753 4 7 1 ? ? 1.575 ? ? ? 1 1 1 1 H41 4 bmse000753 4 7 2 ? ? 29.536 ? ? ? 1 1 1 1 C10 4 bmse000753 4 7 2 ? ? 29.536 ? ? ? 1 1 1 1 C11 4 bmse000753 4 7 2 ? ? 29.536 ? ? ? 1 1 1 1 C12 4 bmse000753 4 7 2 ? ? 29.536 ? ? ? 1 1 1 1 C3 4 bmse000753 4 7 2 ? ? 29.536 ? ? ? 1 1 1 1 C4 4 bmse000753 4 7 2 ? ? 29.536 ? ? ? 1 1 1 1 C5 4 bmse000753 4 7 2 ? ? 29.536 ? ? ? 1 1 1 1 C6 4 bmse000753 4 7 2 ? ? 29.536 ? ? ? 1 1 1 1 C7 4 bmse000753 4 7 2 ? ? 29.536 ? ? ? 1 1 1 1 C8 4 bmse000753 4 7 2 ? ? 29.536 ? ? ? 1 1 1 1 C9 4 bmse000753 4 8 1 ? ? 1.258 ? ? ? 1 1 1 1 H17 4 bmse000753 4 8 1 ? ? 1.258 ? ? ? 1 1 1 1 H18 4 bmse000753 4 8 1 ? ? 1.258 ? ? ? 1 1 1 1 H19 4 bmse000753 4 8 1 ? ? 1.258 ? ? ? 1 1 1 1 H20 4 bmse000753 4 8 1 ? ? 1.258 ? ? ? 1 1 1 1 H21 4 bmse000753 4 8 1 ? ? 1.258 ? ? ? 1 1 1 1 H22 4 bmse000753 4 8 1 ? ? 1.258 ? ? ? 1 1 1 1 H23 4 bmse000753 4 8 1 ? ? 1.258 ? ? ? 1 1 1 1 H24 4 bmse000753 4 8 1 ? ? 1.258 ? ? ? 1 1 1 1 H25 4 bmse000753 4 8 1 ? ? 1.258 ? ? ? 1 1 1 1 H26 4 bmse000753 4 8 1 ? ? 1.258 ? ? ? 1 1 1 1 H27 4 bmse000753 4 8 1 ? ? 1.258 ? ? ? 1 1 1 1 H28 4 bmse000753 4 8 1 ? ? 1.258 ? ? ? 1 1 1 1 H29 4 bmse000753 4 8 1 ? ? 1.258 ? ? ? 1 1 1 1 H30 4 bmse000753 4 8 1 ? ? 1.258 ? ? ? 1 1 1 1 H31 4 bmse000753 4 8 1 ? ? 1.258 ? ? ? 1 1 1 1 H32 4 bmse000753 4 8 1 ? ? 1.258 ? ? ? 1 1 1 1 H33 4 bmse000753 4 8 1 ? ? 1.258 ? ? ? 1 1 1 1 H34 4 bmse000753 4 8 1 ? ? 1.258 ? ? ? 1 1 1 1 H35 4 bmse000753 4 8 1 ? ? 1.258 ? ? ? 1 1 1 1 H36 4 bmse000753 4 8 1 ? ? 1.258 ? ? ? 1 1 1 1 H39 4 bmse000753 4 8 1 ? ? 1.258 ? ? ? 1 1 1 1 H40 4 bmse000753 4 8 1 ? ? 1.258 ? ? ? 1 1 1 1 H41 4 bmse000753 4 8 2 ? ? 29.530 ? ? ? 1 1 1 1 C10 4 bmse000753 4 8 2 ? ? 29.530 ? ? ? 1 1 1 1 C11 4 bmse000753 4 8 2 ? ? 29.530 ? ? ? 1 1 1 1 C12 4 bmse000753 4 8 2 ? ? 29.530 ? ? ? 1 1 1 1 C3 4 bmse000753 4 8 2 ? ? 29.530 ? ? ? 1 1 1 1 C4 4 bmse000753 4 8 2 ? ? 29.530 ? ? ? 1 1 1 1 C5 4 bmse000753 4 8 2 ? ? 29.530 ? ? ? 1 1 1 1 C6 4 bmse000753 4 8 2 ? ? 29.530 ? ? ? 1 1 1 1 C7 4 bmse000753 4 8 2 ? ? 29.530 ? ? ? 1 1 1 1 C8 4 bmse000753 4 8 2 ? ? 29.530 ? ? ? 1 1 1 1 C9 4 bmse000753 4 9 1 ? ? 1.303 ? ? ? 1 1 1 1 H17 4 bmse000753 4 9 1 ? ? 1.303 ? ? ? 1 1 1 1 H18 4 bmse000753 4 9 1 ? ? 1.303 ? ? ? 1 1 1 1 H19 4 bmse000753 4 9 1 ? ? 1.303 ? ? ? 1 1 1 1 H20 4 bmse000753 4 9 1 ? ? 1.303 ? ? ? 1 1 1 1 H21 4 bmse000753 4 9 1 ? ? 1.303 ? ? ? 1 1 1 1 H22 4 bmse000753 4 9 1 ? ? 1.303 ? ? ? 1 1 1 1 H23 4 bmse000753 4 9 1 ? ? 1.303 ? ? ? 1 1 1 1 H24 4 bmse000753 4 9 1 ? ? 1.303 ? ? ? 1 1 1 1 H25 4 bmse000753 4 9 1 ? ? 1.303 ? ? ? 1 1 1 1 H26 4 bmse000753 4 9 1 ? ? 1.303 ? ? ? 1 1 1 1 H27 4 bmse000753 4 9 1 ? ? 1.303 ? ? ? 1 1 1 1 H28 4 bmse000753 4 9 1 ? ? 1.303 ? ? ? 1 1 1 1 H29 4 bmse000753 4 9 1 ? ? 1.303 ? ? ? 1 1 1 1 H30 4 bmse000753 4 9 1 ? ? 1.303 ? ? ? 1 1 1 1 H31 4 bmse000753 4 9 1 ? ? 1.303 ? ? ? 1 1 1 1 H32 4 bmse000753 4 9 1 ? ? 1.303 ? ? ? 1 1 1 1 H33 4 bmse000753 4 9 1 ? ? 1.303 ? ? ? 1 1 1 1 H34 4 bmse000753 4 9 1 ? ? 1.303 ? ? ? 1 1 1 1 H35 4 bmse000753 4 9 1 ? ? 1.303 ? ? ? 1 1 1 1 H36 4 bmse000753 4 9 1 ? ? 1.303 ? ? ? 1 1 1 1 H39 4 bmse000753 4 9 1 ? ? 1.303 ? ? ? 1 1 1 1 H40 4 bmse000753 4 9 1 ? ? 1.303 ? ? ? 1 1 1 1 H41 4 bmse000753 4 9 2 ? ? 26.053 ? ? ? 1 1 1 1 C10 4 bmse000753 4 9 2 ? ? 26.053 ? ? ? 1 1 1 1 C11 4 bmse000753 4 9 2 ? ? 26.053 ? ? ? 1 1 1 1 C12 4 bmse000753 4 9 2 ? ? 26.053 ? ? ? 1 1 1 1 C3 4 bmse000753 4 9 2 ? ? 26.053 ? ? ? 1 1 1 1 C4 4 bmse000753 4 9 2 ? ? 26.053 ? ? ? 1 1 1 1 C5 4 bmse000753 4 9 2 ? ? 26.053 ? ? ? 1 1 1 1 C6 4 bmse000753 4 9 2 ? ? 26.053 ? ? ? 1 1 1 1 C7 4 bmse000753 4 9 2 ? ? 26.053 ? ? ? 1 1 1 1 C8 4 bmse000753 4 9 2 ? ? 26.053 ? ? ? 1 1 1 1 C9 4 bmse000753 4 10 1 ? ? 1.278 ? ? ? 1 1 1 1 H17 4 bmse000753 4 10 1 ? ? 1.278 ? ? ? 1 1 1 1 H18 4 bmse000753 4 10 1 ? ? 1.278 ? ? ? 1 1 1 1 H19 4 bmse000753 4 10 1 ? ? 1.278 ? ? ? 1 1 1 1 H20 4 bmse000753 4 10 1 ? ? 1.278 ? ? ? 1 1 1 1 H21 4 bmse000753 4 10 1 ? ? 1.278 ? ? ? 1 1 1 1 H22 4 bmse000753 4 10 1 ? ? 1.278 ? ? ? 1 1 1 1 H23 4 bmse000753 4 10 1 ? ? 1.278 ? ? ? 1 1 1 1 H24 4 bmse000753 4 10 1 ? ? 1.278 ? ? ? 1 1 1 1 H25 4 bmse000753 4 10 1 ? ? 1.278 ? ? ? 1 1 1 1 H26 4 bmse000753 4 10 1 ? ? 1.278 ? ? ? 1 1 1 1 H27 4 bmse000753 4 10 1 ? ? 1.278 ? ? ? 1 1 1 1 H28 4 bmse000753 4 10 1 ? ? 1.278 ? ? ? 1 1 1 1 H29 4 bmse000753 4 10 1 ? ? 1.278 ? ? ? 1 1 1 1 H30 4 bmse000753 4 10 1 ? ? 1.278 ? ? ? 1 1 1 1 H31 4 bmse000753 4 10 1 ? ? 1.278 ? ? ? 1 1 1 1 H32 4 bmse000753 4 10 1 ? ? 1.278 ? ? ? 1 1 1 1 H33 4 bmse000753 4 10 1 ? ? 1.278 ? ? ? 1 1 1 1 H34 4 bmse000753 4 10 1 ? ? 1.278 ? ? ? 1 1 1 1 H35 4 bmse000753 4 10 1 ? ? 1.278 ? ? ? 1 1 1 1 H36 4 bmse000753 4 10 1 ? ? 1.278 ? ? ? 1 1 1 1 H39 4 bmse000753 4 10 1 ? ? 1.278 ? ? ? 1 1 1 1 H40 4 bmse000753 4 10 1 ? ? 1.278 ? ? ? 1 1 1 1 H41 4 bmse000753 4 10 2 ? ? 22.638 ? ? ? 1 1 1 1 C10 4 bmse000753 4 10 2 ? ? 22.638 ? ? ? 1 1 1 1 C11 4 bmse000753 4 10 2 ? ? 22.638 ? ? ? 1 1 1 1 C12 4 bmse000753 4 10 2 ? ? 22.638 ? ? ? 1 1 1 1 C3 4 bmse000753 4 10 2 ? ? 22.638 ? ? ? 1 1 1 1 C4 4 bmse000753 4 10 2 ? ? 22.638 ? ? ? 1 1 1 1 C5 4 bmse000753 4 10 2 ? ? 22.638 ? ? ? 1 1 1 1 C6 4 bmse000753 4 10 2 ? ? 22.638 ? ? ? 1 1 1 1 C7 4 bmse000753 4 10 2 ? ? 22.638 ? ? ? 1 1 1 1 C8 4 bmse000753 4 10 2 ? ? 22.638 ? ? ? 1 1 1 1 C9 4 bmse000753 4 11 1 ? ? 0.880 ? ? ? 1 1 1 1 H39 1 bmse000753 4 11 1 ? ? 0.880 ? ? ? 1 1 1 1 H40 1 bmse000753 4 11 1 ? ? 0.880 ? ? ? 1 1 1 1 H41 1 bmse000753 4 11 2 ? ? 14.076 ? ? ? 1 1 1 1 C14 1 bmse000753 4 stop_ save_