data_bmse000717 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000717 _Entry.Title cetyl_trimethyl_ammonium _Entry.Version_type update _Entry.Submission_date 2010-03-26 _Entry.Accession_date 2010-03-26 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2010-03-26 _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 cetyl_trimethyl_ammonium loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Francisca Jofre ? ? bmse000717 2 Mark Anderson E. ? bmse000717 3 John Markley L. ? bmse000717 4 Ravi Rapolu ? ? bmse000717 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 bmse000717 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000717 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 19 bmse000717 "1H chemical shifts" 42 bmse000717 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2010-03-26 2010-03-26 original BMRB "Original spectra from MMC" bmse000717 2 2010-08-06 2010-07-28 update Author "1H_13C_HSQC data updated" bmse000717 3 2010-10-08 2010-10-08 update BMRB "Removed empty loops for database compliance" bmse000717 4 2010-11-16 2010-11-16 update BMRB "Updated chem comp Paramagnetic and Aromatic" bmse000717 5 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000717 6 2011-01-20 2011-01-20 update BMRB "Updated chem_comp and atom nomenclature to eliminate ions, hydrates, etc." bmse000717 7 2011-01-26 2011-01-26 update BMRB "Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C" bmse000717 8 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000717 9 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000717 10 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000717 11 2012-04-06 2012-04-06 update BMRB "Updating or adding transitions and assignments - again" bmse000717 12 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 111677849 to database loop" bmse000717 13 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000717 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000717 _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. ? bmse000717 1 2 T. Barrett T. ? ? bmse000717 1 3 D. Benson D. A. ? bmse000717 1 4 S. Bryant S. H. ? bmse000717 1 5 K. Canese K. ? ? bmse000717 1 6 V. Chetvenin V. ? ? bmse000717 1 7 D. Church D. M. ? bmse000717 1 8 M. DiCuccio M. ? ? bmse000717 1 9 R. Edgar R. ? ? bmse000717 1 10 S. Federhen S. ? ? bmse000717 1 11 L. Geer L. Y. ? bmse000717 1 12 W. Helmberg W. ? ? bmse000717 1 13 Y. Kapustin Y. ? ? bmse000717 1 14 D. Kenton D. L. ? bmse000717 1 15 O. Khovayko O. ? ? bmse000717 1 16 D. Lipman D. J. ? bmse000717 1 17 T. Madden T. L. ? bmse000717 1 18 D. Maglott D. R. ? bmse000717 1 19 J. Ostell J. ? ? bmse000717 1 20 K. Pruitt K. D. ? bmse000717 1 21 G. Schuler G. D. ? bmse000717 1 22 L. Schriml L. M. ? bmse000717 1 23 E. Sequeira E. ? ? bmse000717 1 24 S. Sherry S. T. ? bmse000717 1 25 K. Sirotkin K. ? ? bmse000717 1 26 A. Souvorov A. ? ? bmse000717 1 27 G. Starchenko G. ? ? bmse000717 1 28 T. Suzek T. O. ? bmse000717 1 29 R. Tatusov R. ? ? bmse000717 1 30 T. Tatusova T. A. ? bmse000717 1 31 L. Bagner L. ? ? bmse000717 1 32 E. Yaschenko E. ? ? bmse000717 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000717 _Assembly.ID 1 _Assembly.Name cetyl-trimethyl-ammonium _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 cetyl-trimethyl-ammonium 1 $cetyl-trimethyl-ammonium yes native no no ? ? ? bmse000717 1 stop_ save_ save_cetyl-trimethyl-ammonium _Entity.Sf_category entity _Entity.Sf_framecode cetyl-trimethyl-ammonium _Entity.Entry_ID bmse000717 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name cetyl-trimethyl-ammonium _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 bmse000717 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 bmse000717 _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 $cetyl-trimethyl-ammonium . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000717 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 bmse000717 _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 $cetyl-trimethyl-ammonium . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000717 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000717 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name cetyl-trimethyl-ammonium _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000717 _Chem_comp.PDB_code 16A _Chem_comp.InCHi_code ; InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1 ; _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 H42 N +' _Chem_comp.Formula_weight 284.54348 _Chem_comp.Formula_mono_iso_wt_nat 284.3317253534 _Chem_comp.Formula_mono_iso_wt_13C 303.3954672716 _Chem_comp.Formula_mono_iso_wt_15N 285.3287602466 _Chem_comp.Formula_mono_iso_wt_13C_15N 304.3925021648 _Chem_comp.Image_file_name standards/cetyl_trimethyl_ammonium/lit/2681.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/cetyl_trimethyl_ammonium/lit/2681.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 Cetyl-trimethyl-ammonium synonym bmse000717 1 "trimethylhexadecylammonium ion" synonym bmse000717 1 "Cetrimonium (DCF)" synonym bmse000717 1 Hexadecyltrimethylammonium synonym bmse000717 1 N,N,N-trimethylhexadecan-1-aminium synonym bmse000717 1 N,N,N-Trimethyl-1-hexadecanaminium synonym bmse000717 1 Cetrimonium synonym bmse000717 1 "Hexadecyltrimethylammonium ion" synonym bmse000717 1 "Cetyltrimethylammonium cation" synonym bmse000717 1 Trimethylhexadecylammonium synonym bmse000717 1 cetyltrimethylammonium synonym bmse000717 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 hexadecyl(trimethyl)azanium PUBCHEM_IUPAC_NAME bmse000717 1 cetyl(trimethyl)ammonium PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000717 1 hexadecyl(trimethyl)ammonium PUBCHEM_IUPAC_OPENEYE_NAME bmse000717 1 hexadecyl(trimethyl)ammonium PUBCHEM_IUPAC_CAS_NAME bmse000717 1 hexadecyl(trimethyl)azanium PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000717 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CCCCCCCCCCCCCCCC[N+](C)(C)C bmse000717 1 isomeric CCCCCCCCCCCCCCCC[N+](C)(C)C bmse000717 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 N1 N ? ? ? ? 2.8660 0.0000 bmse000717 1 C2 C ? ? ? ? 3.7320 0.5000 bmse000717 1 C3 C ? ? ? ? 4.5981 0.0000 bmse000717 1 C4 C ? ? ? ? 5.4641 0.5000 bmse000717 1 C5 C ? ? ? ? 6.3301 0.0000 bmse000717 1 C6 C ? ? ? ? 7.1962 0.5000 bmse000717 1 C7 C ? ? ? ? 8.0622 0.0000 bmse000717 1 C8 C ? ? ? ? 8.9282 0.5000 bmse000717 1 C9 C ? ? ? ? 9.7942 0.0000 bmse000717 1 C10 C ? ? ? ? 2.0000 -0.5000 bmse000717 1 C11 C ? ? ? ? 2.3660 0.8660 bmse000717 1 C12 C ? ? ? ? 3.3660 -0.8660 bmse000717 1 C13 C ? ? ? ? 10.6603 0.5000 bmse000717 1 C14 C ? ? ? ? 11.5263 0.0000 bmse000717 1 C15 C ? ? ? ? 12.3923 0.5000 bmse000717 1 C16 C ? ? ? ? 13.2583 0.0000 bmse000717 1 C17 C ? ? ? ? 14.1244 0.5000 bmse000717 1 C18 C ? ? ? ? 14.9904 0.0000 bmse000717 1 C19 C ? ? ? ? 15.8564 0.5000 bmse000717 1 C20 C ? ? ? ? 16.7224 0.0000 bmse000717 1 H21 H ? ? ? ? 4.1306 0.9749 bmse000717 1 H22 H ? ? ? ? 3.3335 0.9749 bmse000717 1 H23 H ? ? ? ? 4.1996 -0.4749 bmse000717 1 H24 H ? ? ? ? 4.9966 -0.4749 bmse000717 1 H25 H ? ? ? ? 5.8626 0.9749 bmse000717 1 H26 H ? ? ? ? 5.0656 0.9749 bmse000717 1 H27 H ? ? ? ? 5.9316 -0.4749 bmse000717 1 H28 H ? ? ? ? 6.7287 -0.4749 bmse000717 1 H29 H ? ? ? ? 7.5947 0.9749 bmse000717 1 H30 H ? ? ? ? 6.7976 0.9749 bmse000717 1 H31 H ? ? ? ? 7.6636 -0.4749 bmse000717 1 H32 H ? ? ? ? 8.4607 -0.4749 bmse000717 1 H33 H ? ? ? ? 9.3267 0.9749 bmse000717 1 H34 H ? ? ? ? 8.5297 0.9749 bmse000717 1 H35 H ? ? ? ? 9.3957 -0.4749 bmse000717 1 H36 H ? ? ? ? 10.1928 -0.4749 bmse000717 1 H37 H ? ? ? ? 2.8291 -1.1760 bmse000717 1 H38 H ? ? ? ? 3.6760 -1.4030 bmse000717 1 H39 H ? ? ? ? 3.9030 -0.5560 bmse000717 1 H40 H ? ? ? ? 2.9030 1.1760 bmse000717 1 H41 H ? ? ? ? 2.0560 1.4030 bmse000717 1 H42 H ? ? ? ? 1.8291 0.5560 bmse000717 1 H43 H ? ? ? ? 1.6900 0.0369 bmse000717 1 H44 H ? ? ? ? 1.4631 -0.8100 bmse000717 1 H45 H ? ? ? ? 2.3100 -1.0369 bmse000717 1 H46 H ? ? ? ? 11.0588 0.9749 bmse000717 1 H47 H ? ? ? ? 10.2617 0.9749 bmse000717 1 H48 H ? ? ? ? 11.1278 -0.4749 bmse000717 1 H49 H ? ? ? ? 11.9248 -0.4749 bmse000717 1 H50 H ? ? ? ? 12.7908 0.9749 bmse000717 1 H51 H ? ? ? ? 11.9938 0.9749 bmse000717 1 H52 H ? ? ? ? 12.8598 -0.4749 bmse000717 1 H53 H ? ? ? ? 13.6569 -0.4749 bmse000717 1 H54 H ? ? ? ? 14.5229 0.9749 bmse000717 1 H55 H ? ? ? ? 13.7258 0.9749 bmse000717 1 H56 H ? ? ? ? 14.5919 -0.4749 bmse000717 1 H57 H ? ? ? ? 15.3889 -0.4749 bmse000717 1 H58 H ? ? ? ? 16.2549 0.9749 bmse000717 1 H59 H ? ? ? ? 15.4579 0.9749 bmse000717 1 H60 H ? ? ? ? 16.4124 -0.5369 bmse000717 1 H61 H ? ? ? ? 17.2594 -0.3100 bmse000717 1 H62 H ? ? ? ? 17.0324 0.5369 bmse000717 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID N1 N1 ? bmse000717 1 C2 C2 ? bmse000717 1 C3 C3 ? bmse000717 1 C4 C4 ? bmse000717 1 C5 C5 ? bmse000717 1 C6 C6 ? bmse000717 1 C7 C7 ? bmse000717 1 C8 C8 ? bmse000717 1 C9 C9 ? bmse000717 1 C10 C10 ? bmse000717 1 C11 C11 ? bmse000717 1 C12 C12 ? bmse000717 1 C13 C13 ? bmse000717 1 C14 C14 ? bmse000717 1 C15 C15 ? bmse000717 1 C16 C16 ? bmse000717 1 C17 C17 ? bmse000717 1 C18 C18 ? bmse000717 1 C19 C19 ? bmse000717 1 C20 C20 ? bmse000717 1 H21 H21 ? bmse000717 1 H22 H22 ? bmse000717 1 H23 H23 ? bmse000717 1 H24 H24 ? bmse000717 1 H25 H25 ? bmse000717 1 H26 H26 ? bmse000717 1 H27 H27 ? bmse000717 1 H28 H28 ? bmse000717 1 H29 H29 ? bmse000717 1 H30 H30 ? bmse000717 1 H31 H31 ? bmse000717 1 H32 H32 ? bmse000717 1 H33 H33 ? bmse000717 1 H34 H34 ? bmse000717 1 H35 H35 ? bmse000717 1 H36 H36 ? bmse000717 1 H37 H37 ? bmse000717 1 H38 H38 ? bmse000717 1 H39 H39 ? bmse000717 1 H40 H40 ? bmse000717 1 H41 H41 ? bmse000717 1 H42 H42 ? bmse000717 1 H43 H43 ? bmse000717 1 H44 H44 ? bmse000717 1 H45 H45 ? bmse000717 1 H46 H46 ? bmse000717 1 H47 H47 ? bmse000717 1 H48 H48 ? bmse000717 1 H49 H49 ? bmse000717 1 H50 H50 ? bmse000717 1 H51 H51 ? bmse000717 1 H52 H52 ? bmse000717 1 H53 H53 ? bmse000717 1 H54 H54 ? bmse000717 1 H55 H55 ? bmse000717 1 H56 H56 ? bmse000717 1 H57 H57 ? bmse000717 1 H58 H58 ? bmse000717 1 H59 H59 ? bmse000717 1 H60 H60 ? bmse000717 1 H61 H61 ? bmse000717 1 H62 H62 ? bmse000717 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 N1 C2 ? bmse000717 1 2 covalent SING N1 C10 ? bmse000717 1 3 covalent SING N1 C11 ? bmse000717 1 4 covalent SING N1 C12 ? bmse000717 1 5 covalent SING C2 C3 ? bmse000717 1 6 covalent SING C2 H21 ? bmse000717 1 7 covalent SING C2 H22 ? bmse000717 1 8 covalent SING C3 C4 ? bmse000717 1 9 covalent SING C3 H23 ? bmse000717 1 10 covalent SING C3 H24 ? bmse000717 1 11 covalent SING C4 C5 ? bmse000717 1 12 covalent SING C4 H25 ? bmse000717 1 13 covalent SING C4 H26 ? bmse000717 1 14 covalent SING C5 C6 ? bmse000717 1 15 covalent SING C5 H27 ? bmse000717 1 16 covalent SING C5 H28 ? bmse000717 1 17 covalent SING C6 C7 ? bmse000717 1 18 covalent SING C6 H29 ? bmse000717 1 19 covalent SING C6 H30 ? bmse000717 1 20 covalent SING C7 C8 ? bmse000717 1 21 covalent SING C7 H31 ? bmse000717 1 22 covalent SING C7 H32 ? bmse000717 1 23 covalent SING C8 C9 ? bmse000717 1 24 covalent SING C8 H33 ? bmse000717 1 25 covalent SING C8 H34 ? bmse000717 1 26 covalent SING C9 C13 ? bmse000717 1 27 covalent SING C9 H35 ? bmse000717 1 28 covalent SING C9 H36 ? bmse000717 1 29 covalent SING C10 H43 ? bmse000717 1 30 covalent SING C10 H44 ? bmse000717 1 31 covalent SING C10 H45 ? bmse000717 1 32 covalent SING C11 H40 ? bmse000717 1 33 covalent SING C11 H41 ? bmse000717 1 34 covalent SING C11 H42 ? bmse000717 1 35 covalent SING C12 H37 ? bmse000717 1 36 covalent SING C12 H38 ? bmse000717 1 37 covalent SING C12 H39 ? bmse000717 1 38 covalent SING C13 C14 ? bmse000717 1 39 covalent SING C13 H46 ? bmse000717 1 40 covalent SING C13 H47 ? bmse000717 1 41 covalent SING C14 C15 ? bmse000717 1 42 covalent SING C14 H48 ? bmse000717 1 43 covalent SING C14 H49 ? bmse000717 1 44 covalent SING C15 C16 ? bmse000717 1 45 covalent SING C15 H50 ? bmse000717 1 46 covalent SING C15 H51 ? bmse000717 1 47 covalent SING C16 C17 ? bmse000717 1 48 covalent SING C16 H52 ? bmse000717 1 49 covalent SING C16 H53 ? bmse000717 1 50 covalent SING C17 C18 ? bmse000717 1 51 covalent SING C17 H54 ? bmse000717 1 52 covalent SING C17 H55 ? bmse000717 1 53 covalent SING C18 C19 ? bmse000717 1 54 covalent SING C18 H56 ? bmse000717 1 55 covalent SING C18 H57 ? bmse000717 1 56 covalent SING C19 C20 ? bmse000717 1 57 covalent SING C19 H58 ? bmse000717 1 58 covalent SING C19 H59 ? bmse000717 1 59 covalent SING C20 H60 ? bmse000717 1 60 covalent SING C20 H61 ? bmse000717 1 61 covalent SING C20 H62 ? bmse000717 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 111677849 sid ? cetyl-trimethyl-ammonium ? "matching entry" ? bmse000717 1 yes PubChem 2681 cid ? cetyl-trimethyl-ammonium ? "matching entry" ? bmse000717 1 no PubChem 11490972 sid ? cetyl-trimethyl-ammonium ? "matching entry" ? bmse000717 1 no PubChem 37916646 sid ? cetyl-trimethyl-ammonium ? "matching entry" ? bmse000717 1 no PubChem 96024456 sid ? cetyl-trimethyl-ammonium ? "matching entry" ? bmse000717 1 no PubChem 22389641 sid ? cetyl-trimethyl-ammonium ? "matching entry" ? bmse000717 1 no PubChem 87246437 sid ? cetyl-trimethyl-ammonium ? "matching entry" ? bmse000717 1 no "CAS Registry" 6899-10-1 "registry number" ? cetyl-trimethyl-ammonium ? "matching entry" ? bmse000717 1 no ChEBI CHEBI:39561 ? ? cetyl-trimethyl-ammonium ? "matching entry" ? bmse000717 1 no ChemSpider 13888082 ? ? cetyl-trimethyl-ammonium ? "matching entry" ? bmse000717 1 no KEGG D07664 "compound ID" ? cetyl-trimethyl-ammonium ? "matching entry" ? bmse000717 1 no NMRShiftDB 20097206 ? ? cetyl-trimethyl-ammonium ? "matching entry" ? bmse000717 1 no PDB 16A "Chemical Component" ? cetyl-trimethyl-ammonium ? "matching entry" ? bmse000717 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 bmse000717 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000717 _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 cetyl-trimethyl-ammonium "natural abundance" 1 $cetyl-trimethyl-ammonium ? Solute 100 ? ? mM ? n/a cetyl-trimethyl-ammonium n/a bmse000717 1 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000717 1 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000717 1 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000717 1 5 DSS ? 1 ? ? Reference 500 ? ? uM ? ? ? ? bmse000717 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 bmse000717 _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 7.4 ? pH bmse000717 1 temperature 298 ? K bmse000717 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000717 _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" ? ? bmse000717 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000717 1 Processing bmse000717 1 "Data analysis" bmse000717 1 "Peak picking" bmse000717 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000717 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000717 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000717 2 Processing bmse000717 2 "Data analysis" bmse000717 2 "Peak picking" bmse000717 2 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000717 _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 bmse000717 _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 ? ? bmse000717 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000717 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000717 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000717 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000717 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000717 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000717 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000717 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/cetyl_trimethyl_ammonium/nmr/bmse000717/1H/ "Time-domain (raw spectral data)" ? bmse000717 1 1 standards/cetyl_trimethyl_ammonium/nmr/bmse000717/spectra_png/1H.png "Spectral image" ? bmse000717 1 2 standards/cetyl_trimethyl_ammonium/nmr/bmse000717/HH_TOCSY/ "Time-domain (raw spectral data)" ? bmse000717 1 2 standards/cetyl_trimethyl_ammonium/nmr/bmse000717/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000717 1 3 standards/cetyl_trimethyl_ammonium/nmr/bmse000717/13C/ "Time-domain (raw spectral data)" ? bmse000717 1 3 standards/cetyl_trimethyl_ammonium/nmr/bmse000717/spectra_png/13C.png "Spectral image" ? bmse000717 1 4 standards/cetyl_trimethyl_ammonium/nmr/bmse000717/DEPT_90/ "Time-domain (raw spectral data)" ? bmse000717 1 4 standards/cetyl_trimethyl_ammonium/nmr/bmse000717/spectra_png/DEPT_90.png "Spectral image" ? bmse000717 1 5 standards/cetyl_trimethyl_ammonium/nmr/bmse000717/DEPT_135/ "Time-domain (raw spectral data)" ? bmse000717 1 5 standards/cetyl_trimethyl_ammonium/nmr/bmse000717/spectra_png/DEPT_135.png "Spectral image" ? bmse000717 1 6 standards/cetyl_trimethyl_ammonium/nmr/bmse000717/1H_13C_HSQC/ "Time-domain (raw spectral data)" ? bmse000717 1 6 standards/cetyl_trimethyl_ammonium/nmr/bmse000717/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000717 1 7 standards/cetyl_trimethyl_ammonium/nmr/bmse000717/1H_13C_HMBC/ "Time-domain (raw spectral data)" ? bmse000717 1 7 standards/cetyl_trimethyl_ammonium/nmr/bmse000717/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000717 1 8 standards/cetyl_trimethyl_ammonium/nmr/bmse000717/HH_COSY/ "Time-domain (raw spectral data)" ? bmse000717 1 8 standards/cetyl_trimethyl_ammonium/nmr/bmse000717/spectra_png/HH_COSY.png "Spectral image" ? bmse000717 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 bmse000717 _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 DSS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000717 1 C 13 DSS "methyl carbon" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000717 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 bmse000717 _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 bmse000717 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000717 1 3 "1D 13C" 1 $sample_1 bmse000717 1 4 "1D DEPT90" 1 $sample_1 bmse000717 1 5 "1D DEPT135" 1 $sample_1 bmse000717 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000717 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000717 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000717 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 ? ? bmse000717 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 68.304 ? ? 1 ? ? ? C3 ? bmse000717 1 2 1 1 1 C4 C 13 33.960 ? ? 4 ? ? ? C4 ? bmse000717 1 3 1 1 1 C5 C 13 32.043 ? ? 4 ? ? ? C5 ? bmse000717 1 4 1 1 1 C6 C 13 31.988 ? ? 4 ? ? ? C6 ? bmse000717 1 5 1 1 1 C7 C 13 31.867 ? ? 4 ? ? ? C7 ? bmse000717 1 6 1 1 1 C8 C 13 31.811 ? ? 4 ? ? ? C8 ? bmse000717 1 7 1 1 1 C9 C 13 31.618 ? ? 4 ? ? ? C9 ? bmse000717 1 8 1 1 1 C10 C 13 31.521 ? ? 4 ? ? ? C10 ? bmse000717 1 9 1 1 1 C11 C 13 54.762 ? ? 1 ? ? ? C11 ? bmse000717 1 10 1 1 1 C12 C 13 54.762 ? ? 1 ? ? ? C12 ? bmse000717 1 11 1 1 1 C13 C 13 54.762 ? ? 1 ? ? ? C13 ? bmse000717 1 12 1 1 1 C14 C 13 31.136 ? ? 4 ? ? ? C14 ? bmse000717 1 13 1 1 1 C15 C 13 28.028 ? ? 4 ? ? ? C15 ? bmse000717 1 14 1 1 1 C16 C 13 24.622 ? ? 4 ? ? ? C16 ? bmse000717 1 15 1 1 1 C17 C 13 24.599 ? ? 4 ? ? ? C17 ? bmse000717 1 16 1 1 1 C18 C 13 33.960 ? ? 4 ? ? ? C18 ? bmse000717 1 17 1 1 1 C19 C 13 32.043 ? ? 4 ? ? ? C19 ? bmse000717 1 18 1 1 1 C20 C 13 31.988 ? ? 4 ? ? ? C20 ? bmse000717 1 19 1 1 1 C21 C 13 15.776 ? ? 1 ? ? ? C21 ? bmse000717 1 20 1 1 1 H22 H 1 3.289 ? ? 1 ? ? ? H22 ? bmse000717 1 21 1 1 1 H23 H 1 3.289 ? ? 1 ? ? ? H23 ? bmse000717 1 22 1 1 1 H24 H 1 1.711 ? ? 4 ? ? ? H24 ? bmse000717 1 23 1 1 1 H25 H 1 1.315 ? ? 4 ? ? ? H25 ? bmse000717 1 24 1 1 1 H26 H 1 1.247 ? ? 4 ? ? ? H26 ? bmse000717 1 25 1 1 1 H27 H 1 1.711 ? ? 4 ? ? ? H27 ? bmse000717 1 26 1 1 1 H28 H 1 1.315 ? ? 4 ? ? ? H28 ? bmse000717 1 27 1 1 1 H29 H 1 1.247 ? ? 4 ? ? ? H29 ? bmse000717 1 28 1 1 1 H30 H 1 1.711 ? ? 4 ? ? ? H30 ? bmse000717 1 29 1 1 1 H31 H 1 1.315 ? ? 4 ? ? ? H31 ? bmse000717 1 30 1 1 1 H32 H 1 1.247 ? ? 4 ? ? ? H32 ? bmse000717 1 31 1 1 1 H33 H 1 1.711 ? ? 4 ? ? ? H33 ? bmse000717 1 32 1 1 1 H34 H 1 1.315 ? ? 4 ? ? ? H34 ? bmse000717 1 33 1 1 1 H35 H 1 1.247 ? ? 4 ? ? ? H35 ? bmse000717 1 34 1 1 1 H36 H 1 1.711 ? ? 4 ? ? ? H36 ? bmse000717 1 35 1 1 1 H37 H 1 1.315 ? ? 4 ? ? ? H37 ? bmse000717 1 36 1 1 1 H38 H 1 3.096 ? ? 1 ? ? ? H38 ? bmse000717 1 37 1 1 1 H39 H 1 3.096 ? ? 1 ? ? ? H39 ? bmse000717 1 38 1 1 1 H40 H 1 3.096 ? ? 1 ? ? ? H40 ? bmse000717 1 39 1 1 1 H41 H 1 3.096 ? ? 1 ? ? ? H41 ? bmse000717 1 40 1 1 1 H42 H 1 3.096 ? ? 1 ? ? ? H42 ? bmse000717 1 41 1 1 1 H43 H 1 3.096 ? ? 1 ? ? ? H43 ? bmse000717 1 42 1 1 1 H44 H 1 3.096 ? ? 1 ? ? ? H44 ? bmse000717 1 43 1 1 1 H45 H 1 3.096 ? ? 1 ? ? ? H45 ? bmse000717 1 44 1 1 1 H46 H 1 3.096 ? ? 1 ? ? ? H46 ? bmse000717 1 45 1 1 1 H47 H 1 1.247 ? ? 4 ? ? ? H47 ? bmse000717 1 46 1 1 1 H48 H 1 1.711 ? ? 4 ? ? ? H48 ? bmse000717 1 47 1 1 1 H49 H 1 1.315 ? ? 4 ? ? ? H49 ? bmse000717 1 48 1 1 1 H50 H 1 1.247 ? ? 4 ? ? ? H50 ? bmse000717 1 49 1 1 1 H51 H 1 1.711 ? ? 4 ? ? ? H51 ? bmse000717 1 50 1 1 1 H52 H 1 1.315 ? ? 4 ? ? ? H52 ? bmse000717 1 51 1 1 1 H53 H 1 1.247 ? ? 4 ? ? ? H53 ? bmse000717 1 52 1 1 1 H54 H 1 1.711 ? ? 4 ? ? ? H54 ? bmse000717 1 53 1 1 1 H55 H 1 1.315 ? ? 4 ? ? ? H55 ? bmse000717 1 54 1 1 1 H56 H 1 1.247 ? ? 4 ? ? ? H56 ? bmse000717 1 55 1 1 1 H57 H 1 1.711 ? ? 4 ? ? ? H57 ? bmse000717 1 56 1 1 1 H58 H 1 1.315 ? ? 4 ? ? ? H58 ? bmse000717 1 57 1 1 1 H59 H 1 1.247 ? ? 4 ? ? ? H59 ? bmse000717 1 58 1 1 1 H60 H 1 1.711 ? ? 4 ? ? ? H60 ? bmse000717 1 59 1 1 1 H61 H 1 0.831 ? ? 1 ? ? ? H61 ? bmse000717 1 60 1 1 1 H62 H 1 0.831 ? ? 1 ? ? ? H62 ? bmse000717 1 61 1 1 1 H63 H 1 0.831 ? ? 1 ? ? ? H63 ? bmse000717 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 2 bmse000717 1 1 3 bmse000717 1 1 4 bmse000717 1 1 5 bmse000717 1 1 6 bmse000717 1 1 7 bmse000717 1 1 8 bmse000717 1 1 12 bmse000717 1 1 13 bmse000717 1 1 14 bmse000717 1 1 15 bmse000717 1 1 16 bmse000717 1 1 17 bmse000717 1 1 18 bmse000717 1 2 22 bmse000717 1 2 23 bmse000717 1 2 24 bmse000717 1 2 25 bmse000717 1 2 26 bmse000717 1 2 27 bmse000717 1 2 28 bmse000717 1 2 29 bmse000717 1 2 30 bmse000717 1 2 31 bmse000717 1 2 32 bmse000717 1 2 33 bmse000717 1 2 34 bmse000717 1 2 35 bmse000717 1 2 45 bmse000717 1 2 46 bmse000717 1 2 47 bmse000717 1 2 48 bmse000717 1 2 49 bmse000717 1 2 50 bmse000717 1 2 51 bmse000717 1 2 52 bmse000717 1 2 53 bmse000717 1 2 54 bmse000717 1 2 55 bmse000717 1 2 56 bmse000717 1 2 57 bmse000717 1 2 58 bmse000717 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 bmse000717 _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 ? ? bmse000717 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 ? ? bmse000717 1 2 $software_2 ? ? bmse000717 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000717 1 2 ? ? bmse000717 1 3 ? ? bmse000717 1 4 ? ? bmse000717 1 5 ? ? bmse000717 1 6 ? ? bmse000717 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 2 0.5 integration bmse000717 1 2 9 0.5 integration bmse000717 1 3 1 0.5 integration bmse000717 1 4 4 0.5 integration bmse000717 1 5 24 0.5 integration bmse000717 1 6 3 0.5 integration bmse000717 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 3.289 ? ? ? m bmse000717 1 2 1 3.096 ? ? ? s bmse000717 1 3 1 1.711 ? ? ? s bmse000717 1 4 1 1.315 ? ? ? s bmse000717 1 5 1 1.247 ? ? ? s bmse000717 1 6 1 0.831 ? ? ? t bmse000717 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 ? ? 3.289 ? ? ? 1 1 1 1 H22 ? bmse000717 1 1 1 ? ? 3.289 ? ? ? 1 1 1 1 H23 ? bmse000717 1 2 1 ? ? 3.096 ? ? ? 1 1 1 1 H38 ? bmse000717 1 2 1 ? ? 3.096 ? ? ? 1 1 1 1 H39 ? bmse000717 1 2 1 ? ? 3.096 ? ? ? 1 1 1 1 H40 ? bmse000717 1 2 1 ? ? 3.096 ? ? ? 1 1 1 1 H41 ? bmse000717 1 2 1 ? ? 3.096 ? ? ? 1 1 1 1 H42 ? bmse000717 1 2 1 ? ? 3.096 ? ? ? 1 1 1 1 H43 ? bmse000717 1 2 1 ? ? 3.096 ? ? ? 1 1 1 1 H44 ? bmse000717 1 2 1 ? ? 3.096 ? ? ? 1 1 1 1 H45 ? bmse000717 1 2 1 ? ? 3.096 ? ? ? 1 1 1 1 H46 ? bmse000717 1 3 1 ? ? 1.711 ? ? ? 1 1 1 1 H24 ? bmse000717 1 3 1 ? ? 1.711 ? ? ? 1 1 1 1 H25 ? bmse000717 1 3 1 ? ? 1.711 ? ? ? 1 1 1 1 H26 ? bmse000717 1 3 1 ? ? 1.711 ? ? ? 1 1 1 1 H27 ? bmse000717 1 3 1 ? ? 1.711 ? ? ? 1 1 1 1 H28 ? bmse000717 1 3 1 ? ? 1.711 ? ? ? 1 1 1 1 H29 ? bmse000717 1 3 1 ? ? 1.711 ? ? ? 1 1 1 1 H30 ? bmse000717 1 3 1 ? ? 1.711 ? ? ? 1 1 1 1 H31 ? bmse000717 1 3 1 ? ? 1.711 ? ? ? 1 1 1 1 H32 ? bmse000717 1 3 1 ? ? 1.711 ? ? ? 1 1 1 1 H33 ? bmse000717 1 3 1 ? ? 1.711 ? ? ? 1 1 1 1 H34 ? bmse000717 1 3 1 ? ? 1.711 ? ? ? 1 1 1 1 H35 ? bmse000717 1 3 1 ? ? 1.711 ? ? ? 1 1 1 1 H36 ? bmse000717 1 3 1 ? ? 1.711 ? ? ? 1 1 1 1 H37 ? bmse000717 1 3 1 ? ? 1.711 ? ? ? 1 1 1 1 H47 ? bmse000717 1 3 1 ? ? 1.711 ? ? ? 1 1 1 1 H48 ? bmse000717 1 3 1 ? ? 1.711 ? ? ? 1 1 1 1 H49 ? bmse000717 1 3 1 ? ? 1.711 ? ? ? 1 1 1 1 H50 ? bmse000717 1 3 1 ? ? 1.711 ? ? ? 1 1 1 1 H51 ? bmse000717 1 3 1 ? ? 1.711 ? ? ? 1 1 1 1 H52 ? bmse000717 1 3 1 ? ? 1.711 ? ? ? 1 1 1 1 H53 ? bmse000717 1 3 1 ? ? 1.711 ? ? ? 1 1 1 1 H54 ? bmse000717 1 3 1 ? ? 1.711 ? ? ? 1 1 1 1 H55 ? bmse000717 1 3 1 ? ? 1.711 ? ? ? 1 1 1 1 H56 ? bmse000717 1 3 1 ? ? 1.711 ? ? ? 1 1 1 1 H57 ? bmse000717 1 3 1 ? ? 1.711 ? ? ? 1 1 1 1 H58 ? bmse000717 1 3 1 ? ? 1.711 ? ? ? 1 1 1 1 H59 ? bmse000717 1 3 1 ? ? 1.711 ? ? ? 1 1 1 1 H60 ? bmse000717 1 4 1 ? ? 1.315 ? ? ? 1 1 1 1 H24 ? bmse000717 1 4 1 ? ? 1.315 ? ? ? 1 1 1 1 H25 ? bmse000717 1 4 1 ? ? 1.315 ? ? ? 1 1 1 1 H26 ? bmse000717 1 4 1 ? ? 1.315 ? ? ? 1 1 1 1 H27 ? bmse000717 1 4 1 ? ? 1.315 ? ? ? 1 1 1 1 H28 ? bmse000717 1 4 1 ? ? 1.315 ? ? ? 1 1 1 1 H29 ? bmse000717 1 4 1 ? ? 1.315 ? ? ? 1 1 1 1 H30 ? bmse000717 1 4 1 ? ? 1.315 ? ? ? 1 1 1 1 H31 ? bmse000717 1 4 1 ? ? 1.315 ? ? ? 1 1 1 1 H32 ? bmse000717 1 4 1 ? ? 1.315 ? ? ? 1 1 1 1 H33 ? bmse000717 1 4 1 ? ? 1.315 ? ? ? 1 1 1 1 H34 ? bmse000717 1 4 1 ? ? 1.315 ? ? ? 1 1 1 1 H35 ? bmse000717 1 4 1 ? ? 1.315 ? ? ? 1 1 1 1 H36 ? bmse000717 1 4 1 ? ? 1.315 ? ? ? 1 1 1 1 H37 ? bmse000717 1 4 1 ? ? 1.315 ? ? ? 1 1 1 1 H47 ? bmse000717 1 4 1 ? ? 1.315 ? ? ? 1 1 1 1 H48 ? bmse000717 1 4 1 ? ? 1.315 ? ? ? 1 1 1 1 H49 ? bmse000717 1 4 1 ? ? 1.315 ? ? ? 1 1 1 1 H50 ? bmse000717 1 4 1 ? ? 1.315 ? ? ? 1 1 1 1 H51 ? bmse000717 1 4 1 ? ? 1.315 ? ? ? 1 1 1 1 H52 ? bmse000717 1 4 1 ? ? 1.315 ? ? ? 1 1 1 1 H53 ? bmse000717 1 4 1 ? ? 1.315 ? ? ? 1 1 1 1 H54 ? bmse000717 1 4 1 ? ? 1.315 ? ? ? 1 1 1 1 H55 ? bmse000717 1 4 1 ? ? 1.315 ? ? ? 1 1 1 1 H56 ? bmse000717 1 4 1 ? ? 1.315 ? ? ? 1 1 1 1 H57 ? bmse000717 1 4 1 ? ? 1.315 ? ? ? 1 1 1 1 H58 ? bmse000717 1 4 1 ? ? 1.315 ? ? ? 1 1 1 1 H59 ? bmse000717 1 4 1 ? ? 1.315 ? ? ? 1 1 1 1 H60 ? bmse000717 1 5 1 ? ? 1.247 ? ? ? 1 1 1 1 H24 ? bmse000717 1 5 1 ? ? 1.247 ? ? ? 1 1 1 1 H25 ? bmse000717 1 5 1 ? ? 1.247 ? ? ? 1 1 1 1 H26 ? bmse000717 1 5 1 ? ? 1.247 ? ? ? 1 1 1 1 H27 ? bmse000717 1 5 1 ? ? 1.247 ? ? ? 1 1 1 1 H28 ? bmse000717 1 5 1 ? ? 1.247 ? ? ? 1 1 1 1 H29 ? bmse000717 1 5 1 ? ? 1.247 ? ? ? 1 1 1 1 H30 ? bmse000717 1 5 1 ? ? 1.247 ? ? ? 1 1 1 1 H31 ? bmse000717 1 5 1 ? ? 1.247 ? ? ? 1 1 1 1 H32 ? bmse000717 1 5 1 ? ? 1.247 ? ? ? 1 1 1 1 H33 ? bmse000717 1 5 1 ? ? 1.247 ? ? ? 1 1 1 1 H34 ? bmse000717 1 5 1 ? ? 1.247 ? ? ? 1 1 1 1 H35 ? bmse000717 1 5 1 ? ? 1.247 ? ? ? 1 1 1 1 H36 ? bmse000717 1 5 1 ? ? 1.247 ? ? ? 1 1 1 1 H37 ? bmse000717 1 5 1 ? ? 1.247 ? ? ? 1 1 1 1 H47 ? bmse000717 1 5 1 ? ? 1.247 ? ? ? 1 1 1 1 H48 ? bmse000717 1 5 1 ? ? 1.247 ? ? ? 1 1 1 1 H49 ? bmse000717 1 5 1 ? ? 1.247 ? ? ? 1 1 1 1 H50 ? bmse000717 1 5 1 ? ? 1.247 ? ? ? 1 1 1 1 H51 ? bmse000717 1 5 1 ? ? 1.247 ? ? ? 1 1 1 1 H52 ? bmse000717 1 5 1 ? ? 1.247 ? ? ? 1 1 1 1 H53 ? bmse000717 1 5 1 ? ? 1.247 ? ? ? 1 1 1 1 H54 ? bmse000717 1 5 1 ? ? 1.247 ? ? ? 1 1 1 1 H55 ? bmse000717 1 5 1 ? ? 1.247 ? ? ? 1 1 1 1 H56 ? bmse000717 1 5 1 ? ? 1.247 ? ? ? 1 1 1 1 H57 ? bmse000717 1 5 1 ? ? 1.247 ? ? ? 1 1 1 1 H58 ? bmse000717 1 5 1 ? ? 1.247 ? ? ? 1 1 1 1 H59 ? bmse000717 1 5 1 ? ? 1.247 ? ? ? 1 1 1 1 H60 ? bmse000717 1 6 1 ? ? 0.831 ? ? ? 1 1 1 1 H61 ? bmse000717 1 6 1 ? ? 0.831 ? ? ? 1 1 1 1 H62 ? bmse000717 1 6 1 ? ? 0.831 ? ? ? 1 1 1 1 H63 ? bmse000717 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 ? ? bmse000717 1 2 ? ? bmse000717 1 3 ? ? bmse000717 1 4 ? ? bmse000717 1 5 ? ? bmse000717 1 6 ? ? bmse000717 1 7 ? ? bmse000717 1 8 ? ? bmse000717 1 9 ? ? bmse000717 1 10 ? ? bmse000717 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 23047398 ? Height bmse000717 1 2 23417302 ? Height bmse000717 1 3 22654376 ? Height bmse000717 1 4 567275648 ? Height bmse000717 1 5 19217770 ? Height bmse000717 1 6 65369908 ? Height bmse000717 1 7 417011840 ? Height bmse000717 1 8 36219544 ? Height bmse000717 1 9 81932344 ? Height bmse000717 1 10 36392128 ? Height bmse000717 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 3.306 ? bmse000717 1 2 1 3.289 ? bmse000717 1 3 1 3.272 ? bmse000717 1 4 1 3.095 ? bmse000717 1 5 1 1.709 ? bmse000717 1 6 1 1.313 ? bmse000717 1 7 1 1.246 ? bmse000717 1 8 1 0.842 ? bmse000717 1 9 1 0.829 ? bmse000717 1 10 1 0.815 ? bmse000717 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 bmse000717 _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 ? ? bmse000717 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 ? ? bmse000717 2 2 $software_2 ? ? bmse000717 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000717 2 2 ? ? bmse000717 2 3 ? ? bmse000717 2 4 ? ? bmse000717 2 5 ? ? bmse000717 2 6 ? ? bmse000717 2 7 ? ? bmse000717 2 8 ? ? bmse000717 2 9 ? ? bmse000717 2 10 ? ? bmse000717 2 11 ? ? bmse000717 2 12 ? ? bmse000717 2 13 ? ? bmse000717 2 14 ? ? bmse000717 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 68.304 ? ? ? ? bmse000717 2 2 1 54.762 ? ? ? ? bmse000717 2 3 1 33.960 ? ? ? ? bmse000717 2 4 1 32.043 ? ? ? ? bmse000717 2 5 1 31.988 ? ? ? ? bmse000717 2 6 1 31.867 ? ? ? ? bmse000717 2 7 1 31.811 ? ? ? ? bmse000717 2 8 1 31.618 ? ? ? ? bmse000717 2 9 1 31.521 ? ? ? ? bmse000717 2 10 1 31.136 ? ? ? ? bmse000717 2 11 1 28.028 ? ? ? ? bmse000717 2 12 1 24.622 ? ? ? ? bmse000717 2 13 1 24.599 ? ? ? ? bmse000717 2 14 1 15.776 ? ? ? ? bmse000717 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 ? ? 68.304 ? ? ? 1 1 1 1 C3 ? bmse000717 2 2 1 ? ? 54.762 ? ? ? 1 1 1 1 C11 ? bmse000717 2 2 1 ? ? 54.762 ? ? ? 1 1 1 1 C12 ? bmse000717 2 2 1 ? ? 54.762 ? ? ? 1 1 1 1 C13 ? bmse000717 2 3 1 ? ? 33.960 ? ? ? 1 1 1 1 C10 ? bmse000717 2 3 1 ? ? 33.960 ? ? ? 1 1 1 1 C14 ? bmse000717 2 3 1 ? ? 33.960 ? ? ? 1 1 1 1 C15 ? bmse000717 2 3 1 ? ? 33.960 ? ? ? 1 1 1 1 C16 ? bmse000717 2 3 1 ? ? 33.960 ? ? ? 1 1 1 1 C17 ? bmse000717 2 3 1 ? ? 33.960 ? ? ? 1 1 1 1 C18 ? bmse000717 2 3 1 ? ? 33.960 ? ? ? 1 1 1 1 C19 ? bmse000717 2 3 1 ? ? 33.960 ? ? ? 1 1 1 1 C20 ? bmse000717 2 3 1 ? ? 33.960 ? ? ? 1 1 1 1 C4 ? bmse000717 2 3 1 ? ? 33.960 ? ? ? 1 1 1 1 C5 ? bmse000717 2 3 1 ? ? 33.960 ? ? ? 1 1 1 1 C6 ? bmse000717 2 3 1 ? ? 33.960 ? ? ? 1 1 1 1 C7 ? bmse000717 2 3 1 ? ? 33.960 ? ? ? 1 1 1 1 C8 ? bmse000717 2 3 1 ? ? 33.960 ? ? ? 1 1 1 1 C9 ? bmse000717 2 4 1 ? ? 32.043 ? ? ? 1 1 1 1 C10 ? bmse000717 2 4 1 ? ? 32.043 ? ? ? 1 1 1 1 C14 ? bmse000717 2 4 1 ? ? 32.043 ? ? ? 1 1 1 1 C15 ? bmse000717 2 4 1 ? ? 32.043 ? ? ? 1 1 1 1 C16 ? bmse000717 2 4 1 ? ? 32.043 ? ? ? 1 1 1 1 C17 ? bmse000717 2 4 1 ? ? 32.043 ? ? ? 1 1 1 1 C18 ? bmse000717 2 4 1 ? ? 32.043 ? ? ? 1 1 1 1 C19 ? bmse000717 2 4 1 ? ? 32.043 ? ? ? 1 1 1 1 C20 ? bmse000717 2 4 1 ? ? 32.043 ? ? ? 1 1 1 1 C4 ? bmse000717 2 4 1 ? ? 32.043 ? ? ? 1 1 1 1 C5 ? bmse000717 2 4 1 ? ? 32.043 ? ? ? 1 1 1 1 C6 ? bmse000717 2 4 1 ? ? 32.043 ? ? ? 1 1 1 1 C7 ? bmse000717 2 4 1 ? ? 32.043 ? ? ? 1 1 1 1 C8 ? bmse000717 2 4 1 ? ? 32.043 ? ? ? 1 1 1 1 C9 ? bmse000717 2 5 1 ? ? 31.988 ? ? ? 1 1 1 1 C10 ? bmse000717 2 5 1 ? ? 31.988 ? ? ? 1 1 1 1 C14 ? bmse000717 2 5 1 ? ? 31.988 ? ? ? 1 1 1 1 C15 ? bmse000717 2 5 1 ? ? 31.988 ? ? ? 1 1 1 1 C16 ? bmse000717 2 5 1 ? ? 31.988 ? ? ? 1 1 1 1 C17 ? bmse000717 2 5 1 ? ? 31.988 ? ? ? 1 1 1 1 C18 ? bmse000717 2 5 1 ? ? 31.988 ? ? ? 1 1 1 1 C19 ? bmse000717 2 5 1 ? ? 31.988 ? ? ? 1 1 1 1 C20 ? bmse000717 2 5 1 ? ? 31.988 ? ? ? 1 1 1 1 C4 ? bmse000717 2 5 1 ? ? 31.988 ? ? ? 1 1 1 1 C5 ? bmse000717 2 5 1 ? ? 31.988 ? ? ? 1 1 1 1 C6 ? bmse000717 2 5 1 ? ? 31.988 ? ? ? 1 1 1 1 C7 ? bmse000717 2 5 1 ? ? 31.988 ? ? ? 1 1 1 1 C8 ? bmse000717 2 5 1 ? ? 31.988 ? ? ? 1 1 1 1 C9 ? bmse000717 2 6 1 ? ? 31.867 ? ? ? 1 1 1 1 C10 ? bmse000717 2 6 1 ? ? 31.867 ? ? ? 1 1 1 1 C14 ? bmse000717 2 6 1 ? ? 31.867 ? ? ? 1 1 1 1 C15 ? bmse000717 2 6 1 ? ? 31.867 ? ? ? 1 1 1 1 C16 ? bmse000717 2 6 1 ? ? 31.867 ? ? ? 1 1 1 1 C17 ? bmse000717 2 6 1 ? ? 31.867 ? ? ? 1 1 1 1 C18 ? bmse000717 2 6 1 ? ? 31.867 ? ? ? 1 1 1 1 C19 ? bmse000717 2 6 1 ? ? 31.867 ? ? ? 1 1 1 1 C20 ? bmse000717 2 6 1 ? ? 31.867 ? ? ? 1 1 1 1 C4 ? bmse000717 2 6 1 ? ? 31.867 ? ? ? 1 1 1 1 C5 ? bmse000717 2 6 1 ? ? 31.867 ? ? ? 1 1 1 1 C6 ? bmse000717 2 6 1 ? ? 31.867 ? ? ? 1 1 1 1 C7 ? bmse000717 2 6 1 ? ? 31.867 ? ? ? 1 1 1 1 C8 ? bmse000717 2 6 1 ? ? 31.867 ? ? ? 1 1 1 1 C9 ? bmse000717 2 7 1 ? ? 31.811 ? ? ? 1 1 1 1 C10 ? bmse000717 2 7 1 ? ? 31.811 ? ? ? 1 1 1 1 C14 ? bmse000717 2 7 1 ? ? 31.811 ? ? ? 1 1 1 1 C15 ? bmse000717 2 7 1 ? ? 31.811 ? ? ? 1 1 1 1 C16 ? bmse000717 2 7 1 ? ? 31.811 ? ? ? 1 1 1 1 C17 ? bmse000717 2 7 1 ? ? 31.811 ? ? ? 1 1 1 1 C18 ? bmse000717 2 7 1 ? ? 31.811 ? ? ? 1 1 1 1 C19 ? bmse000717 2 7 1 ? ? 31.811 ? ? ? 1 1 1 1 C20 ? bmse000717 2 7 1 ? ? 31.811 ? ? ? 1 1 1 1 C4 ? bmse000717 2 7 1 ? ? 31.811 ? ? ? 1 1 1 1 C5 ? bmse000717 2 7 1 ? ? 31.811 ? ? ? 1 1 1 1 C6 ? bmse000717 2 7 1 ? ? 31.811 ? ? ? 1 1 1 1 C7 ? bmse000717 2 7 1 ? ? 31.811 ? ? ? 1 1 1 1 C8 ? bmse000717 2 7 1 ? ? 31.811 ? ? ? 1 1 1 1 C9 ? bmse000717 2 8 1 ? ? 31.618 ? ? ? 1 1 1 1 C10 ? bmse000717 2 8 1 ? ? 31.618 ? ? ? 1 1 1 1 C14 ? bmse000717 2 8 1 ? ? 31.618 ? ? ? 1 1 1 1 C15 ? bmse000717 2 8 1 ? ? 31.618 ? ? ? 1 1 1 1 C16 ? bmse000717 2 8 1 ? ? 31.618 ? ? ? 1 1 1 1 C17 ? bmse000717 2 8 1 ? ? 31.618 ? ? ? 1 1 1 1 C18 ? bmse000717 2 8 1 ? ? 31.618 ? ? ? 1 1 1 1 C19 ? bmse000717 2 8 1 ? ? 31.618 ? ? ? 1 1 1 1 C20 ? bmse000717 2 8 1 ? ? 31.618 ? ? ? 1 1 1 1 C4 ? bmse000717 2 8 1 ? ? 31.618 ? ? ? 1 1 1 1 C5 ? bmse000717 2 8 1 ? ? 31.618 ? ? ? 1 1 1 1 C6 ? bmse000717 2 8 1 ? ? 31.618 ? ? ? 1 1 1 1 C7 ? bmse000717 2 8 1 ? ? 31.618 ? ? ? 1 1 1 1 C8 ? bmse000717 2 8 1 ? ? 31.618 ? ? ? 1 1 1 1 C9 ? bmse000717 2 9 1 ? ? 31.521 ? ? ? 1 1 1 1 C10 ? bmse000717 2 9 1 ? ? 31.521 ? ? ? 1 1 1 1 C14 ? bmse000717 2 9 1 ? ? 31.521 ? ? ? 1 1 1 1 C15 ? bmse000717 2 9 1 ? ? 31.521 ? ? ? 1 1 1 1 C16 ? bmse000717 2 9 1 ? ? 31.521 ? ? ? 1 1 1 1 C17 ? bmse000717 2 9 1 ? ? 31.521 ? ? ? 1 1 1 1 C18 ? bmse000717 2 9 1 ? ? 31.521 ? ? ? 1 1 1 1 C19 ? bmse000717 2 9 1 ? ? 31.521 ? ? ? 1 1 1 1 C20 ? bmse000717 2 9 1 ? ? 31.521 ? ? ? 1 1 1 1 C4 ? bmse000717 2 9 1 ? ? 31.521 ? ? ? 1 1 1 1 C5 ? bmse000717 2 9 1 ? ? 31.521 ? ? ? 1 1 1 1 C6 ? bmse000717 2 9 1 ? ? 31.521 ? ? ? 1 1 1 1 C7 ? bmse000717 2 9 1 ? ? 31.521 ? ? ? 1 1 1 1 C8 ? bmse000717 2 9 1 ? ? 31.521 ? ? ? 1 1 1 1 C9 ? bmse000717 2 10 1 ? ? 31.136 ? ? ? 1 1 1 1 C10 ? bmse000717 2 10 1 ? ? 31.136 ? ? ? 1 1 1 1 C14 ? bmse000717 2 10 1 ? ? 31.136 ? ? ? 1 1 1 1 C15 ? bmse000717 2 10 1 ? ? 31.136 ? ? ? 1 1 1 1 C16 ? bmse000717 2 10 1 ? ? 31.136 ? ? ? 1 1 1 1 C17 ? bmse000717 2 10 1 ? ? 31.136 ? ? ? 1 1 1 1 C18 ? bmse000717 2 10 1 ? ? 31.136 ? ? ? 1 1 1 1 C19 ? bmse000717 2 10 1 ? ? 31.136 ? ? ? 1 1 1 1 C20 ? bmse000717 2 10 1 ? ? 31.136 ? ? ? 1 1 1 1 C4 ? bmse000717 2 10 1 ? ? 31.136 ? ? ? 1 1 1 1 C5 ? bmse000717 2 10 1 ? ? 31.136 ? ? ? 1 1 1 1 C6 ? bmse000717 2 10 1 ? ? 31.136 ? ? ? 1 1 1 1 C7 ? bmse000717 2 10 1 ? ? 31.136 ? ? ? 1 1 1 1 C8 ? bmse000717 2 10 1 ? ? 31.136 ? ? ? 1 1 1 1 C9 ? bmse000717 2 11 1 ? ? 28.028 ? ? ? 1 1 1 1 C10 ? bmse000717 2 11 1 ? ? 28.028 ? ? ? 1 1 1 1 C14 ? bmse000717 2 11 1 ? ? 28.028 ? ? ? 1 1 1 1 C15 ? bmse000717 2 11 1 ? ? 28.028 ? ? ? 1 1 1 1 C16 ? bmse000717 2 11 1 ? ? 28.028 ? ? ? 1 1 1 1 C17 ? bmse000717 2 11 1 ? ? 28.028 ? ? ? 1 1 1 1 C18 ? bmse000717 2 11 1 ? ? 28.028 ? ? ? 1 1 1 1 C19 ? bmse000717 2 11 1 ? ? 28.028 ? ? ? 1 1 1 1 C20 ? bmse000717 2 11 1 ? ? 28.028 ? ? ? 1 1 1 1 C4 ? bmse000717 2 11 1 ? ? 28.028 ? ? ? 1 1 1 1 C5 ? bmse000717 2 11 1 ? ? 28.028 ? ? ? 1 1 1 1 C6 ? bmse000717 2 11 1 ? ? 28.028 ? ? ? 1 1 1 1 C7 ? bmse000717 2 11 1 ? ? 28.028 ? ? ? 1 1 1 1 C8 ? bmse000717 2 11 1 ? ? 28.028 ? ? ? 1 1 1 1 C9 ? bmse000717 2 12 1 ? ? 24.622 ? ? ? 1 1 1 1 C10 ? bmse000717 2 12 1 ? ? 24.622 ? ? ? 1 1 1 1 C14 ? bmse000717 2 12 1 ? ? 24.622 ? ? ? 1 1 1 1 C15 ? bmse000717 2 12 1 ? ? 24.622 ? ? ? 1 1 1 1 C16 ? bmse000717 2 12 1 ? ? 24.622 ? ? ? 1 1 1 1 C17 ? bmse000717 2 12 1 ? ? 24.622 ? ? ? 1 1 1 1 C18 ? bmse000717 2 12 1 ? ? 24.622 ? ? ? 1 1 1 1 C19 ? bmse000717 2 12 1 ? ? 24.622 ? ? ? 1 1 1 1 C20 ? bmse000717 2 12 1 ? ? 24.622 ? ? ? 1 1 1 1 C4 ? bmse000717 2 12 1 ? ? 24.622 ? ? ? 1 1 1 1 C5 ? bmse000717 2 12 1 ? ? 24.622 ? ? ? 1 1 1 1 C6 ? bmse000717 2 12 1 ? ? 24.622 ? ? ? 1 1 1 1 C7 ? bmse000717 2 12 1 ? ? 24.622 ? ? ? 1 1 1 1 C8 ? bmse000717 2 12 1 ? ? 24.622 ? ? ? 1 1 1 1 C9 ? bmse000717 2 13 1 ? ? 24.599 ? ? ? 1 1 1 1 C10 ? bmse000717 2 13 1 ? ? 24.599 ? ? ? 1 1 1 1 C14 ? bmse000717 2 13 1 ? ? 24.599 ? ? ? 1 1 1 1 C15 ? bmse000717 2 13 1 ? ? 24.599 ? ? ? 1 1 1 1 C16 ? bmse000717 2 13 1 ? ? 24.599 ? ? ? 1 1 1 1 C17 ? bmse000717 2 13 1 ? ? 24.599 ? ? ? 1 1 1 1 C18 ? bmse000717 2 13 1 ? ? 24.599 ? ? ? 1 1 1 1 C19 ? bmse000717 2 13 1 ? ? 24.599 ? ? ? 1 1 1 1 C20 ? bmse000717 2 13 1 ? ? 24.599 ? ? ? 1 1 1 1 C4 ? bmse000717 2 13 1 ? ? 24.599 ? ? ? 1 1 1 1 C5 ? bmse000717 2 13 1 ? ? 24.599 ? ? ? 1 1 1 1 C6 ? bmse000717 2 13 1 ? ? 24.599 ? ? ? 1 1 1 1 C7 ? bmse000717 2 13 1 ? ? 24.599 ? ? ? 1 1 1 1 C8 ? bmse000717 2 13 1 ? ? 24.599 ? ? ? 1 1 1 1 C9 ? bmse000717 2 14 1 ? ? 15.776 ? ? ? 1 1 1 1 C21 ? bmse000717 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 ? ? bmse000717 2 2 ? ? bmse000717 2 3 ? ? bmse000717 2 4 ? ? bmse000717 2 5 ? ? bmse000717 2 6 ? ? bmse000717 2 7 ? ? bmse000717 2 8 ? ? bmse000717 2 9 ? ? bmse000717 2 10 ? ? bmse000717 2 11 ? ? bmse000717 2 12 ? ? bmse000717 2 13 ? ? bmse000717 2 14 ? ? bmse000717 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 30627412 ? Height bmse000717 2 2 99547680 ? Height bmse000717 2 3 80778560 ? Height bmse000717 2 4 110588728 ? Height bmse000717 2 5 118486456 ? Height bmse000717 2 6 81296216 ? Height bmse000717 2 7 66257476 ? Height bmse000717 2 8 61056368 ? Height bmse000717 2 9 85016952 ? Height bmse000717 2 10 61145908 ? Height bmse000717 2 11 46793516 ? Height bmse000717 2 12 64094664 ? Height bmse000717 2 13 127642872 ? Height bmse000717 2 14 133914384 ? Height bmse000717 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 68.319 ? bmse000717 2 2 1 54.778 ? bmse000717 2 3 1 33.971 ? bmse000717 2 4 1 32.060 ? bmse000717 2 5 1 32.004 ? bmse000717 2 6 1 31.885 ? bmse000717 2 7 1 31.830 ? bmse000717 2 8 1 31.630 ? bmse000717 2 9 1 31.541 ? bmse000717 2 10 1 31.152 ? bmse000717 2 11 1 28.045 ? bmse000717 2 12 1 24.636 ? bmse000717 2 13 1 24.616 ? bmse000717 2 14 1 15.791 ? bmse000717 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 bmse000717 _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 ? ? bmse000717 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 ? ? bmse000717 3 2 $software_2 ? ? bmse000717 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000717 3 2 ? ? bmse000717 3 3 ? ? bmse000717 3 4 ? ? bmse000717 3 5 ? ? bmse000717 3 6 ? ? bmse000717 3 7 ? ? bmse000717 3 8 ? ? bmse000717 3 9 ? ? bmse000717 3 10 ? ? bmse000717 3 11 ? ? bmse000717 3 12 ? ? bmse000717 3 13 ? ? bmse000717 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 68.305 ? negative ? ? bmse000717 3 2 1 54.765 ? positive ? ? bmse000717 3 3 1 33.966 ? negative ? ? bmse000717 3 4 1 32.039 ? negative ? ? bmse000717 3 5 1 31.996 ? negative ? ? bmse000717 3 6 1 31.870 ? negative ? ? bmse000717 3 7 1 31.817 ? negative ? ? bmse000717 3 8 1 31.625 ? negative ? ? bmse000717 3 9 1 31.529 ? negative ? ? bmse000717 3 10 1 31.141 ? negative ? ? bmse000717 3 11 1 28.036 ? negative ? ? bmse000717 3 12 1 24.616 ? negative ? ? bmse000717 3 13 1 15.784 ? positive ? ? bmse000717 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 ? ? 68.305 ? ? ? 1 1 1 1 C3 ? bmse000717 3 2 1 ? ? 54.765 ? ? ? 1 1 1 1 C11 ? bmse000717 3 2 1 ? ? 54.765 ? ? ? 1 1 1 1 C12 ? bmse000717 3 2 1 ? ? 54.765 ? ? ? 1 1 1 1 C13 ? bmse000717 3 3 1 ? ? 33.966 ? ? ? 1 1 1 1 C10 ? bmse000717 3 3 1 ? ? 33.966 ? ? ? 1 1 1 1 C14 ? bmse000717 3 3 1 ? ? 33.966 ? ? ? 1 1 1 1 C15 ? bmse000717 3 3 1 ? ? 33.966 ? ? ? 1 1 1 1 C16 ? bmse000717 3 3 1 ? ? 33.966 ? ? ? 1 1 1 1 C17 ? bmse000717 3 3 1 ? ? 33.966 ? ? ? 1 1 1 1 C18 ? bmse000717 3 3 1 ? ? 33.966 ? ? ? 1 1 1 1 C19 ? bmse000717 3 3 1 ? ? 33.966 ? ? ? 1 1 1 1 C20 ? bmse000717 3 3 1 ? ? 33.966 ? ? ? 1 1 1 1 C4 ? bmse000717 3 3 1 ? ? 33.966 ? ? ? 1 1 1 1 C5 ? bmse000717 3 3 1 ? ? 33.966 ? ? ? 1 1 1 1 C6 ? bmse000717 3 3 1 ? ? 33.966 ? ? ? 1 1 1 1 C7 ? bmse000717 3 3 1 ? ? 33.966 ? ? ? 1 1 1 1 C8 ? bmse000717 3 3 1 ? ? 33.966 ? ? ? 1 1 1 1 C9 ? bmse000717 3 4 1 ? ? 32.039 ? ? ? 1 1 1 1 C10 ? bmse000717 3 4 1 ? ? 32.039 ? ? ? 1 1 1 1 C14 ? bmse000717 3 4 1 ? ? 32.039 ? ? ? 1 1 1 1 C15 ? bmse000717 3 4 1 ? ? 32.039 ? ? ? 1 1 1 1 C16 ? bmse000717 3 4 1 ? ? 32.039 ? ? ? 1 1 1 1 C17 ? bmse000717 3 4 1 ? ? 32.039 ? ? ? 1 1 1 1 C18 ? bmse000717 3 4 1 ? ? 32.039 ? ? ? 1 1 1 1 C19 ? bmse000717 3 4 1 ? ? 32.039 ? ? ? 1 1 1 1 C20 ? bmse000717 3 4 1 ? ? 32.039 ? ? ? 1 1 1 1 C4 ? bmse000717 3 4 1 ? ? 32.039 ? ? ? 1 1 1 1 C5 ? bmse000717 3 4 1 ? ? 32.039 ? ? ? 1 1 1 1 C6 ? bmse000717 3 4 1 ? ? 32.039 ? ? ? 1 1 1 1 C7 ? bmse000717 3 4 1 ? ? 32.039 ? ? ? 1 1 1 1 C8 ? bmse000717 3 4 1 ? ? 32.039 ? ? ? 1 1 1 1 C9 ? bmse000717 3 5 1 ? ? 31.996 ? ? ? 1 1 1 1 C10 ? bmse000717 3 5 1 ? ? 31.996 ? ? ? 1 1 1 1 C14 ? bmse000717 3 5 1 ? ? 31.996 ? ? ? 1 1 1 1 C15 ? bmse000717 3 5 1 ? ? 31.996 ? ? ? 1 1 1 1 C16 ? bmse000717 3 5 1 ? ? 31.996 ? ? ? 1 1 1 1 C17 ? bmse000717 3 5 1 ? ? 31.996 ? ? ? 1 1 1 1 C18 ? bmse000717 3 5 1 ? ? 31.996 ? ? ? 1 1 1 1 C19 ? bmse000717 3 5 1 ? ? 31.996 ? ? ? 1 1 1 1 C20 ? bmse000717 3 5 1 ? ? 31.996 ? ? ? 1 1 1 1 C4 ? bmse000717 3 5 1 ? ? 31.996 ? ? ? 1 1 1 1 C5 ? bmse000717 3 5 1 ? ? 31.996 ? ? ? 1 1 1 1 C6 ? bmse000717 3 5 1 ? ? 31.996 ? ? ? 1 1 1 1 C7 ? bmse000717 3 5 1 ? ? 31.996 ? ? ? 1 1 1 1 C8 ? bmse000717 3 5 1 ? ? 31.996 ? ? ? 1 1 1 1 C9 ? bmse000717 3 6 1 ? ? 31.870 ? ? ? 1 1 1 1 C10 ? bmse000717 3 6 1 ? ? 31.870 ? ? ? 1 1 1 1 C14 ? bmse000717 3 6 1 ? ? 31.870 ? ? ? 1 1 1 1 C15 ? bmse000717 3 6 1 ? ? 31.870 ? ? ? 1 1 1 1 C16 ? bmse000717 3 6 1 ? ? 31.870 ? ? ? 1 1 1 1 C17 ? bmse000717 3 6 1 ? ? 31.870 ? ? ? 1 1 1 1 C18 ? bmse000717 3 6 1 ? ? 31.870 ? ? ? 1 1 1 1 C19 ? bmse000717 3 6 1 ? ? 31.870 ? ? ? 1 1 1 1 C20 ? bmse000717 3 6 1 ? ? 31.870 ? ? ? 1 1 1 1 C4 ? bmse000717 3 6 1 ? ? 31.870 ? ? ? 1 1 1 1 C5 ? bmse000717 3 6 1 ? ? 31.870 ? ? ? 1 1 1 1 C6 ? bmse000717 3 6 1 ? ? 31.870 ? ? ? 1 1 1 1 C7 ? bmse000717 3 6 1 ? ? 31.870 ? ? ? 1 1 1 1 C8 ? bmse000717 3 6 1 ? ? 31.870 ? ? ? 1 1 1 1 C9 ? bmse000717 3 7 1 ? ? 31.817 ? ? ? 1 1 1 1 C10 ? bmse000717 3 7 1 ? ? 31.817 ? ? ? 1 1 1 1 C14 ? bmse000717 3 7 1 ? ? 31.817 ? ? ? 1 1 1 1 C15 ? bmse000717 3 7 1 ? ? 31.817 ? ? ? 1 1 1 1 C16 ? bmse000717 3 7 1 ? ? 31.817 ? ? ? 1 1 1 1 C17 ? bmse000717 3 7 1 ? ? 31.817 ? ? ? 1 1 1 1 C18 ? bmse000717 3 7 1 ? ? 31.817 ? ? ? 1 1 1 1 C19 ? bmse000717 3 7 1 ? ? 31.817 ? ? ? 1 1 1 1 C20 ? bmse000717 3 7 1 ? ? 31.817 ? ? ? 1 1 1 1 C4 ? bmse000717 3 7 1 ? ? 31.817 ? ? ? 1 1 1 1 C5 ? bmse000717 3 7 1 ? ? 31.817 ? ? ? 1 1 1 1 C6 ? bmse000717 3 7 1 ? ? 31.817 ? ? ? 1 1 1 1 C7 ? bmse000717 3 7 1 ? ? 31.817 ? ? ? 1 1 1 1 C8 ? bmse000717 3 7 1 ? ? 31.817 ? ? ? 1 1 1 1 C9 ? bmse000717 3 8 1 ? ? 31.625 ? ? ? 1 1 1 1 C10 ? bmse000717 3 8 1 ? ? 31.625 ? ? ? 1 1 1 1 C14 ? bmse000717 3 8 1 ? ? 31.625 ? ? ? 1 1 1 1 C15 ? bmse000717 3 8 1 ? ? 31.625 ? ? ? 1 1 1 1 C16 ? bmse000717 3 8 1 ? ? 31.625 ? ? ? 1 1 1 1 C17 ? bmse000717 3 8 1 ? ? 31.625 ? ? ? 1 1 1 1 C18 ? bmse000717 3 8 1 ? ? 31.625 ? ? ? 1 1 1 1 C19 ? bmse000717 3 8 1 ? ? 31.625 ? ? ? 1 1 1 1 C20 ? bmse000717 3 8 1 ? ? 31.625 ? ? ? 1 1 1 1 C4 ? bmse000717 3 8 1 ? ? 31.625 ? ? ? 1 1 1 1 C5 ? bmse000717 3 8 1 ? ? 31.625 ? ? ? 1 1 1 1 C6 ? bmse000717 3 8 1 ? ? 31.625 ? ? ? 1 1 1 1 C7 ? bmse000717 3 8 1 ? ? 31.625 ? ? ? 1 1 1 1 C8 ? bmse000717 3 8 1 ? ? 31.625 ? ? ? 1 1 1 1 C9 ? bmse000717 3 9 1 ? ? 31.529 ? ? ? 1 1 1 1 C10 ? bmse000717 3 9 1 ? ? 31.529 ? ? ? 1 1 1 1 C14 ? bmse000717 3 9 1 ? ? 31.529 ? ? ? 1 1 1 1 C15 ? bmse000717 3 9 1 ? ? 31.529 ? ? ? 1 1 1 1 C16 ? bmse000717 3 9 1 ? ? 31.529 ? ? ? 1 1 1 1 C17 ? bmse000717 3 9 1 ? ? 31.529 ? ? ? 1 1 1 1 C18 ? bmse000717 3 9 1 ? ? 31.529 ? ? ? 1 1 1 1 C19 ? bmse000717 3 9 1 ? ? 31.529 ? ? ? 1 1 1 1 C20 ? bmse000717 3 9 1 ? ? 31.529 ? ? ? 1 1 1 1 C4 ? bmse000717 3 9 1 ? ? 31.529 ? ? ? 1 1 1 1 C5 ? bmse000717 3 9 1 ? ? 31.529 ? ? ? 1 1 1 1 C6 ? bmse000717 3 9 1 ? ? 31.529 ? ? ? 1 1 1 1 C7 ? bmse000717 3 9 1 ? ? 31.529 ? ? ? 1 1 1 1 C8 ? bmse000717 3 9 1 ? ? 31.529 ? ? ? 1 1 1 1 C9 ? bmse000717 3 10 1 ? ? 31.141 ? ? ? 1 1 1 1 C10 ? bmse000717 3 10 1 ? ? 31.141 ? ? ? 1 1 1 1 C14 ? bmse000717 3 10 1 ? ? 31.141 ? ? ? 1 1 1 1 C15 ? bmse000717 3 10 1 ? ? 31.141 ? ? ? 1 1 1 1 C16 ? bmse000717 3 10 1 ? ? 31.141 ? ? ? 1 1 1 1 C17 ? bmse000717 3 10 1 ? ? 31.141 ? ? ? 1 1 1 1 C18 ? bmse000717 3 10 1 ? ? 31.141 ? ? ? 1 1 1 1 C19 ? bmse000717 3 10 1 ? ? 31.141 ? ? ? 1 1 1 1 C20 ? bmse000717 3 10 1 ? ? 31.141 ? ? ? 1 1 1 1 C4 ? bmse000717 3 10 1 ? ? 31.141 ? ? ? 1 1 1 1 C5 ? bmse000717 3 10 1 ? ? 31.141 ? ? ? 1 1 1 1 C6 ? bmse000717 3 10 1 ? ? 31.141 ? ? ? 1 1 1 1 C7 ? bmse000717 3 10 1 ? ? 31.141 ? ? ? 1 1 1 1 C8 ? bmse000717 3 10 1 ? ? 31.141 ? ? ? 1 1 1 1 C9 ? bmse000717 3 11 1 ? ? 28.036 ? ? ? 1 1 1 1 C10 ? bmse000717 3 11 1 ? ? 28.036 ? ? ? 1 1 1 1 C14 ? bmse000717 3 11 1 ? ? 28.036 ? ? ? 1 1 1 1 C15 ? bmse000717 3 11 1 ? ? 28.036 ? ? ? 1 1 1 1 C16 ? bmse000717 3 11 1 ? ? 28.036 ? ? ? 1 1 1 1 C17 ? bmse000717 3 11 1 ? ? 28.036 ? ? ? 1 1 1 1 C18 ? bmse000717 3 11 1 ? ? 28.036 ? ? ? 1 1 1 1 C19 ? bmse000717 3 11 1 ? ? 28.036 ? ? ? 1 1 1 1 C20 ? bmse000717 3 11 1 ? ? 28.036 ? ? ? 1 1 1 1 C4 ? bmse000717 3 11 1 ? ? 28.036 ? ? ? 1 1 1 1 C5 ? bmse000717 3 11 1 ? ? 28.036 ? ? ? 1 1 1 1 C6 ? bmse000717 3 11 1 ? ? 28.036 ? ? ? 1 1 1 1 C7 ? bmse000717 3 11 1 ? ? 28.036 ? ? ? 1 1 1 1 C8 ? bmse000717 3 11 1 ? ? 28.036 ? ? ? 1 1 1 1 C9 ? bmse000717 3 12 1 ? ? 24.616 ? ? ? 1 1 1 1 C10 ? bmse000717 3 12 1 ? ? 24.616 ? ? ? 1 1 1 1 C14 ? bmse000717 3 12 1 ? ? 24.616 ? ? ? 1 1 1 1 C15 ? bmse000717 3 12 1 ? ? 24.616 ? ? ? 1 1 1 1 C16 ? bmse000717 3 12 1 ? ? 24.616 ? ? ? 1 1 1 1 C17 ? bmse000717 3 12 1 ? ? 24.616 ? ? ? 1 1 1 1 C18 ? bmse000717 3 12 1 ? ? 24.616 ? ? ? 1 1 1 1 C19 ? bmse000717 3 12 1 ? ? 24.616 ? ? ? 1 1 1 1 C20 ? bmse000717 3 12 1 ? ? 24.616 ? ? ? 1 1 1 1 C4 ? bmse000717 3 12 1 ? ? 24.616 ? ? ? 1 1 1 1 C5 ? bmse000717 3 12 1 ? ? 24.616 ? ? ? 1 1 1 1 C6 ? bmse000717 3 12 1 ? ? 24.616 ? ? ? 1 1 1 1 C7 ? bmse000717 3 12 1 ? ? 24.616 ? ? ? 1 1 1 1 C8 ? bmse000717 3 12 1 ? ? 24.616 ? ? ? 1 1 1 1 C9 ? bmse000717 3 13 1 ? ? 15.784 ? ? ? 1 1 1 1 C21 ? bmse000717 3 stop_ save_