data_bmse000764 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000764 _Entry.Title nonadecane _Entry.Version_type update _Entry.Submission_date 2010-07-19 _Entry.Accession_date 2010-07-19 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2010-07-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000764 _Entry.BMRB_internal_directory_name nonadecane loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000764 2 Mark Anderson E. bmse000764 3 John Markley L. bmse000764 4 Ravi Rapolu ? bmse000764 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'Madison Metabolomics Consortium' MMC bmse000764 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000764 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 64 bmse000764 '1H chemical shifts' 40 bmse000764 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2010-07-19 2010-07-19 original BMRB 'Original spectra from MMC' bmse000764 2 . . 2010-08-06 2010-07-19 update Author '1H_13C_HSQC data updated' bmse000764 3 . . 2010-10-08 2010-07-19 update BMRB 'Removed empty loops for database compliance' bmse000764 4 . . 2010-10-12 2010-07-19 update BMRB 'Corrected C Atom_group in chem shift reference' bmse000764 5 . . 2010-11-16 2010-07-19 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000764 6 . . 2010-12-01 2010-07-19 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000764 7 . . 2011-04-04 2010-07-19 update BMRB 'Added Provenance tag to chem_comp' bmse000764 8 . . 2011-09-09 2010-07-19 update BMRB 'Brought up to date with latest Dictionary' bmse000764 9 . . 2011-12-14 2010-07-19 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000764 10 . . 2012-07-24 2010-07-19 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000764 11 . . 2012-09-13 2010-07-19 update BMRB 'Added PubChem SID 111677890 to database loop' bmse000764 12 . . 2012-10-17 2010-07-19 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000764 13 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000764 14 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000764 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000764 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. bmse000764 1 2 T. Barrett T. ? bmse000764 1 3 D. Benson D. A. bmse000764 1 4 S. Bryant S. H. bmse000764 1 5 K. Canese K. ? bmse000764 1 6 V. Chetvenin V. ? bmse000764 1 7 D. Church D. M. bmse000764 1 8 M. DiCuccio M. ? bmse000764 1 9 R. Edgar R. ? bmse000764 1 10 S. Federhen S. ? bmse000764 1 11 L. Geer L. Y. bmse000764 1 12 W. Helmberg W. ? bmse000764 1 13 Y. Kapustin Y. ? bmse000764 1 14 D. Kenton D. L. bmse000764 1 15 O. Khovayko O. ? bmse000764 1 16 D. Lipman D. J. bmse000764 1 17 T. Madden T. L. bmse000764 1 18 D. Maglott D. R. bmse000764 1 19 J. Ostell J. ? bmse000764 1 20 K. Pruitt K. D. bmse000764 1 21 G. Schuler G. D. bmse000764 1 22 L. Schriml L. M. bmse000764 1 23 E. Sequeira E. ? bmse000764 1 24 S. Sherry S. T. bmse000764 1 25 K. Sirotkin K. ? bmse000764 1 26 A. Souvorov A. ? bmse000764 1 27 G. Starchenko G. ? bmse000764 1 28 T. Suzek T. O. bmse000764 1 29 R. Tatusov R. ? bmse000764 1 30 T. Tatusova T. A. bmse000764 1 31 L. Bagner L. ? bmse000764 1 32 E. Yaschenko E. ? bmse000764 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000764 _Assembly.ID 1 _Assembly.Name Nonadecane _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.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.Entry_ID _Entity_assembly.Assembly_ID 1 Nonadecane 1 $Nonadecane yes native no no bmse000764 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Nonadecane _Entity.Sf_category entity _Entity.Sf_framecode Nonadecane _Entity.Entry_ID bmse000764 _Entity.ID 1 _Entity.Name Nonadecane _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse000764 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID bmse000764 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.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.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Nonadecane n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000764 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID bmse000764 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Nonadecane 'chemical synthesis' bmse000764 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000764 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Nonadecane _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000764 _Chem_comp.InChI_code InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C19 H40' _Chem_comp.Formula_weight 268.5209 _Chem_comp.Formula_mono_iso_wt_nat 268.313001284 _Chem_comp.Formula_mono_iso_wt_13C 287.3767432022 _Chem_comp.Formula_mono_iso_wt_15N 268.313001284 _Chem_comp.Formula_mono_iso_wt_13C_15N 287.3767432022 _Chem_comp.Image_file_name bmse000764.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000764.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID n-nonadecane synonym bmse000764 1 CH3-[CH2]17-CH3 synonym bmse000764 1 n-Nonadecane synonym bmse000764 1 Nonadekan synonym bmse000764 1 nonadecane synonym bmse000764 1 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3 ; INCHI na na bmse000764 1 InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3 INCHI ALATIS 3.003 bmse000764 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID nonadecane PUBCHEM_IUPAC_NAME bmse000764 1 nonadecane PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000764 1 nonadecane PUBCHEM_IUPAC_OPENEYE_NAME bmse000764 1 nonadecane PUBCHEM_IUPAC_CAS_NAME bmse000764 1 nonadecane PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000764 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CCCCCCCCCCCCCCCCCCC bmse000764 1 isomeric CCCCCCCCCCCCCCCCCCC bmse000764 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C19 C 9.7942 -0.2500 1 bmse000764 1 C17 C 10.6603 0.2500 2 bmse000764 1 C18 C 8.9282 0.2500 3 bmse000764 1 C15 C 11.5263 -0.2500 4 bmse000764 1 C16 C 8.0622 -0.2500 5 bmse000764 1 C13 C 12.3923 0.2500 6 bmse000764 1 C14 C 7.1962 0.2500 7 bmse000764 1 C11 C 13.2583 -0.2500 8 bmse000764 1 C12 C 6.3301 -0.2500 9 bmse000764 1 C9 C 14.1244 0.2500 10 bmse000764 1 C10 C 5.4641 0.2500 11 bmse000764 1 C7 C 14.9904 -0.2500 12 bmse000764 1 C8 C 4.5981 -0.2500 13 bmse000764 1 C5 C 15.8564 0.2500 14 bmse000764 1 C6 C 3.7320 0.2500 15 bmse000764 1 C3 C 16.7224 -0.2500 16 bmse000764 1 C4 C 2.8660 -0.2500 17 bmse000764 1 C1 C 17.5885 0.2500 18 bmse000764 1 C2 C 2.0000 0.2500 19 bmse000764 1 H58 H 9.3957 -0.7249 20 bmse000764 1 H59 H 10.1928 -0.7249 21 bmse000764 1 H54 H 11.0588 0.7249 22 bmse000764 1 H55 H 10.2617 0.7249 23 bmse000764 1 H56 H 9.3267 0.7249 24 bmse000764 1 H57 H 8.5297 0.7249 25 bmse000764 1 H50 H 11.1278 -0.7249 26 bmse000764 1 H51 H 11.9248 -0.7249 27 bmse000764 1 H52 H 7.6636 -0.7249 28 bmse000764 1 H53 H 8.4607 -0.7249 29 bmse000764 1 H46 H 12.7908 0.7249 30 bmse000764 1 H47 H 11.9938 0.7249 31 bmse000764 1 H48 H 7.5947 0.7249 32 bmse000764 1 H49 H 6.7976 0.7249 33 bmse000764 1 H42 H 12.8598 -0.7249 34 bmse000764 1 H43 H 13.6569 -0.7249 35 bmse000764 1 H44 H 5.9316 -0.7249 36 bmse000764 1 H45 H 6.7287 -0.7249 37 bmse000764 1 H38 H 14.5229 0.7249 38 bmse000764 1 H39 H 13.7258 0.7249 39 bmse000764 1 H40 H 5.8626 0.7249 40 bmse000764 1 H41 H 5.0656 0.7249 41 bmse000764 1 H34 H 14.5919 -0.7249 42 bmse000764 1 H35 H 15.3889 -0.7249 43 bmse000764 1 H36 H 4.1996 -0.7249 44 bmse000764 1 H37 H 4.9966 -0.7249 45 bmse000764 1 H30 H 16.2549 0.7249 46 bmse000764 1 H31 H 15.4579 0.7249 47 bmse000764 1 H32 H 4.1306 0.7249 48 bmse000764 1 H33 H 3.3335 0.7249 49 bmse000764 1 H26 H 16.3239 -0.7249 50 bmse000764 1 H27 H 17.1210 -0.7249 51 bmse000764 1 H28 H 2.4675 -0.7249 52 bmse000764 1 H29 H 3.2646 -0.7249 53 bmse000764 1 H22 H 17.8985 -0.2869 54 bmse000764 1 H20 H 18.1254 0.5600 55 bmse000764 1 H21 H 17.2785 0.7869 56 bmse000764 1 H23 H 2.3100 0.7869 57 bmse000764 1 H24 H 1.4631 0.5600 58 bmse000764 1 H25 H 1.6900 -0.2869 59 bmse000764 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C19 C1 BMRB bmse000764 1 C17 C2 BMRB bmse000764 1 C18 C3 BMRB bmse000764 1 C15 C4 BMRB bmse000764 1 C16 C5 BMRB bmse000764 1 C13 C6 BMRB bmse000764 1 C14 C7 BMRB bmse000764 1 C11 C8 BMRB bmse000764 1 C12 C9 BMRB bmse000764 1 C9 C10 BMRB bmse000764 1 C10 C11 BMRB bmse000764 1 C7 C12 BMRB bmse000764 1 C8 C13 BMRB bmse000764 1 C5 C14 BMRB bmse000764 1 C6 C15 BMRB bmse000764 1 C3 C16 BMRB bmse000764 1 C4 C17 BMRB bmse000764 1 C1 C18 BMRB bmse000764 1 C2 C19 BMRB bmse000764 1 H58 H20 BMRB bmse000764 1 H59 H21 BMRB bmse000764 1 H54 H22 BMRB bmse000764 1 H55 H23 BMRB bmse000764 1 H56 H24 BMRB bmse000764 1 H57 H25 BMRB bmse000764 1 H50 H26 BMRB bmse000764 1 H51 H27 BMRB bmse000764 1 H52 H28 BMRB bmse000764 1 H53 H29 BMRB bmse000764 1 H46 H30 BMRB bmse000764 1 H47 H31 BMRB bmse000764 1 H48 H32 BMRB bmse000764 1 H49 H33 BMRB bmse000764 1 H42 H34 BMRB bmse000764 1 H43 H35 BMRB bmse000764 1 H44 H36 BMRB bmse000764 1 H45 H37 BMRB bmse000764 1 H38 H38 BMRB bmse000764 1 H39 H39 BMRB bmse000764 1 H40 H40 BMRB bmse000764 1 H41 H41 BMRB bmse000764 1 H34 H42 BMRB bmse000764 1 H35 H43 BMRB bmse000764 1 H36 H44 BMRB bmse000764 1 H37 H45 BMRB bmse000764 1 H30 H46 BMRB bmse000764 1 H31 H47 BMRB bmse000764 1 H32 H48 BMRB bmse000764 1 H33 H49 BMRB bmse000764 1 H26 H50 BMRB bmse000764 1 H27 H51 BMRB bmse000764 1 H28 H52 BMRB bmse000764 1 H29 H53 BMRB bmse000764 1 H22 H54 BMRB bmse000764 1 H20 H55 BMRB bmse000764 1 H21 H56 BMRB bmse000764 1 H23 H57 BMRB bmse000764 1 H24 H58 BMRB bmse000764 1 H25 H59 BMRB bmse000764 1 C19 C19 ALATIS bmse000764 1 C17 C17 ALATIS bmse000764 1 C18 C18 ALATIS bmse000764 1 C15 C15 ALATIS bmse000764 1 C16 C16 ALATIS bmse000764 1 C13 C13 ALATIS bmse000764 1 C14 C14 ALATIS bmse000764 1 C11 C11 ALATIS bmse000764 1 C12 C12 ALATIS bmse000764 1 C9 C9 ALATIS bmse000764 1 C10 C10 ALATIS bmse000764 1 C7 C7 ALATIS bmse000764 1 C8 C8 ALATIS bmse000764 1 C5 C5 ALATIS bmse000764 1 C6 C6 ALATIS bmse000764 1 C3 C3 ALATIS bmse000764 1 C4 C4 ALATIS bmse000764 1 C1 C1 ALATIS bmse000764 1 C2 C2 ALATIS bmse000764 1 H58 H58 ALATIS bmse000764 1 H59 H59 ALATIS bmse000764 1 H54 H54 ALATIS bmse000764 1 H55 H55 ALATIS bmse000764 1 H56 H56 ALATIS bmse000764 1 H57 H57 ALATIS bmse000764 1 H50 H50 ALATIS bmse000764 1 H51 H51 ALATIS bmse000764 1 H52 H52 ALATIS bmse000764 1 H53 H53 ALATIS bmse000764 1 H46 H46 ALATIS bmse000764 1 H47 H47 ALATIS bmse000764 1 H48 H48 ALATIS bmse000764 1 H49 H49 ALATIS bmse000764 1 H42 H42 ALATIS bmse000764 1 H43 H43 ALATIS bmse000764 1 H44 H44 ALATIS bmse000764 1 H45 H45 ALATIS bmse000764 1 H38 H38 ALATIS bmse000764 1 H39 H39 ALATIS bmse000764 1 H40 H40 ALATIS bmse000764 1 H41 H41 ALATIS bmse000764 1 H34 H34 ALATIS bmse000764 1 H35 H35 ALATIS bmse000764 1 H36 H36 ALATIS bmse000764 1 H37 H37 ALATIS bmse000764 1 H30 H30 ALATIS bmse000764 1 H31 H31 ALATIS bmse000764 1 H32 H32 ALATIS bmse000764 1 H33 H33 ALATIS bmse000764 1 H26 H26 ALATIS bmse000764 1 H27 H27 ALATIS bmse000764 1 H28 H28 ALATIS bmse000764 1 H29 H29 ALATIS bmse000764 1 H22 H22 ALATIS bmse000764 1 H20 H20 ALATIS bmse000764 1 H21 H21 ALATIS bmse000764 1 H23 H23 ALATIS bmse000764 1 H24 H24 ALATIS bmse000764 1 H25 H25 ALATIS bmse000764 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C19 C17 bmse000764 1 2 covalent SING C19 C18 bmse000764 1 3 covalent SING C19 H58 bmse000764 1 4 covalent SING C19 H59 bmse000764 1 5 covalent SING C17 C15 bmse000764 1 6 covalent SING C17 H54 bmse000764 1 7 covalent SING C17 H55 bmse000764 1 8 covalent SING C18 C16 bmse000764 1 9 covalent SING C18 H56 bmse000764 1 10 covalent SING C18 H57 bmse000764 1 11 covalent SING C15 C13 bmse000764 1 12 covalent SING C15 H50 bmse000764 1 13 covalent SING C15 H51 bmse000764 1 14 covalent SING C16 C14 bmse000764 1 15 covalent SING C16 H52 bmse000764 1 16 covalent SING C16 H53 bmse000764 1 17 covalent SING C13 C11 bmse000764 1 18 covalent SING C13 H46 bmse000764 1 19 covalent SING C13 H47 bmse000764 1 20 covalent SING C14 C12 bmse000764 1 21 covalent SING C14 H48 bmse000764 1 22 covalent SING C14 H49 bmse000764 1 23 covalent SING C11 C9 bmse000764 1 24 covalent SING C11 H42 bmse000764 1 25 covalent SING C11 H43 bmse000764 1 26 covalent SING C12 C10 bmse000764 1 27 covalent SING C12 H44 bmse000764 1 28 covalent SING C12 H45 bmse000764 1 29 covalent SING C9 C7 bmse000764 1 30 covalent SING C9 H38 bmse000764 1 31 covalent SING C9 H39 bmse000764 1 32 covalent SING C10 C8 bmse000764 1 33 covalent SING C10 H40 bmse000764 1 34 covalent SING C10 H41 bmse000764 1 35 covalent SING C7 C5 bmse000764 1 36 covalent SING C7 H34 bmse000764 1 37 covalent SING C7 H35 bmse000764 1 38 covalent SING C8 C6 bmse000764 1 39 covalent SING C8 H36 bmse000764 1 40 covalent SING C8 H37 bmse000764 1 41 covalent SING C5 C3 bmse000764 1 42 covalent SING C5 H30 bmse000764 1 43 covalent SING C5 H31 bmse000764 1 44 covalent SING C6 C4 bmse000764 1 45 covalent SING C6 H32 bmse000764 1 46 covalent SING C6 H33 bmse000764 1 47 covalent SING C3 C1 bmse000764 1 48 covalent SING C3 H26 bmse000764 1 49 covalent SING C3 H27 bmse000764 1 50 covalent SING C4 C2 bmse000764 1 51 covalent SING C4 H28 bmse000764 1 52 covalent SING C4 H29 bmse000764 1 53 covalent SING C1 H22 bmse000764 1 54 covalent SING C1 H20 bmse000764 1 55 covalent SING C1 H21 bmse000764 1 56 covalent SING C2 H23 bmse000764 1 57 covalent SING C2 H24 bmse000764 1 58 covalent SING C2 H25 bmse000764 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 111677890 sid Nonadecane 'matching entry' bmse000764 1 yes PubChem 12401 cid Nonadecane 'matching entry' bmse000764 1 yes CAS 629-92-5 ? Nonadecane 'matching entry' bmse000764 1 yes MMCD cq_19284 ? Nonadecane 'matching entry' bmse000764 1 no PubChem 24897604 sid Nonadecane 'matching entry' bmse000764 1 no PubChem 10531023 sid Nonadecane 'matching entry' bmse000764 1 no PubChem 8147349 sid Nonadecane 'matching entry' bmse000764 1 no PubChem 10343934 sid Nonadecane 'matching entry' bmse000764 1 no Sigma-Aldrich N28906_ALDRICH ? Nonadecane 'matching entry' bmse000764 1 no ChEBI CHEBI:32927 ? Nonadecane 'matching entry' bmse000764 1 no KEGG N28906_ALDRICH 'compound ID' Nonadecane 'matching entry' bmse000764 1 no 'NIST Chemistry WebBook' 3213461469 ? Nonadecane 'matching entry' bmse000764 1 no NIST 3213461469 ? Nonadecane 'matching entry' bmse000764 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_1 bmse000764 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000764 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Nonadecane 'natural abundance' 1 $Nonadecane Solute 100 mM sigma/aldrich Nonadecane bmse000764 1 2 CDCl3 ? ? ? Solvent 100 % ? ? bmse000764 1 3 TMS ? ? ? Reference 1 % ? ? bmse000764 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000764 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH n/a pH bmse000764 1 temperature 298 K bmse000764 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000764 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000764 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000764 1 Processing bmse000764 1 'Data analysis' bmse000764 1 'Peak picking' bmse000764 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000764 _Software.ID 2 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000764 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000764 2 'Peak picking' bmse000764 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000764 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000764 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _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.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000764 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000764 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000764 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000764 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000764 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000764 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000764 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000764 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000764 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000764 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000764 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000764 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000764 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000764 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000764 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000764 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000764 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000764 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000764 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000764 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000764 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000764 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000764 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000764 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000764 _Chem_shift_reference.ID 1 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.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000764 1 C 13 TMS 'methyl carbon' ppm 0.00 internal direct 1.000000000 bmse000764 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 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) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000764 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' 1 $sample_1 bmse000764 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000764 1 3 '1D 13C' 1 $sample_1 bmse000764 1 4 '1D DEPT90' 1 $sample_1 bmse000764 1 5 '1D DEPT135' 1 $sample_1 bmse000764 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000764 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000764 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000764 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 bmse000764 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C19 C 13 31.954 4 C1 bmse000764 1 2 1 1 1 C19 C 13 29.729 4 C1 bmse000764 1 3 1 1 1 C19 C 13 29.696 4 C1 bmse000764 1 4 1 1 1 C19 C 13 29.398 4 C1 bmse000764 1 5 1 1 1 C17 C 13 31.954 4 C2 bmse000764 1 6 1 1 1 C17 C 13 29.729 4 C2 bmse000764 1 7 1 1 1 C17 C 13 29.696 4 C2 bmse000764 1 8 1 1 1 C17 C 13 29.398 4 C2 bmse000764 1 9 1 1 1 C18 C 13 31.954 4 C3 bmse000764 1 10 1 1 1 C18 C 13 29.729 4 C3 bmse000764 1 11 1 1 1 C18 C 13 29.696 4 C3 bmse000764 1 12 1 1 1 C18 C 13 29.398 4 C3 bmse000764 1 13 1 1 1 C15 C 13 31.954 4 C4 bmse000764 1 14 1 1 1 C15 C 13 29.729 4 C4 bmse000764 1 15 1 1 1 C15 C 13 29.696 4 C4 bmse000764 1 16 1 1 1 C15 C 13 29.398 4 C4 bmse000764 1 17 1 1 1 C16 C 13 31.954 4 C5 bmse000764 1 18 1 1 1 C16 C 13 29.729 4 C5 bmse000764 1 19 1 1 1 C16 C 13 29.696 4 C5 bmse000764 1 20 1 1 1 C16 C 13 29.398 4 C5 bmse000764 1 21 1 1 1 C13 C 13 31.954 4 C6 bmse000764 1 22 1 1 1 C13 C 13 29.729 4 C6 bmse000764 1 23 1 1 1 C13 C 13 29.696 4 C6 bmse000764 1 24 1 1 1 C13 C 13 29.398 4 C6 bmse000764 1 25 1 1 1 C14 C 13 31.954 4 C7 bmse000764 1 26 1 1 1 C14 C 13 29.729 4 C7 bmse000764 1 27 1 1 1 C14 C 13 29.696 4 C7 bmse000764 1 28 1 1 1 C14 C 13 29.398 4 C7 bmse000764 1 29 1 1 1 C11 C 13 31.954 4 C8 bmse000764 1 30 1 1 1 C11 C 13 29.729 4 C8 bmse000764 1 31 1 1 1 C11 C 13 29.696 4 C8 bmse000764 1 32 1 1 1 C11 C 13 29.398 4 C8 bmse000764 1 33 1 1 1 C12 C 13 31.954 4 C9 bmse000764 1 34 1 1 1 C12 C 13 29.729 4 C9 bmse000764 1 35 1 1 1 C12 C 13 29.696 4 C9 bmse000764 1 36 1 1 1 C12 C 13 29.398 4 C9 bmse000764 1 37 1 1 1 C9 C 13 31.954 4 C10 bmse000764 1 38 1 1 1 C9 C 13 29.729 4 C10 bmse000764 1 39 1 1 1 C9 C 13 29.696 4 C10 bmse000764 1 40 1 1 1 C9 C 13 29.398 4 C10 bmse000764 1 41 1 1 1 C10 C 13 31.954 4 C11 bmse000764 1 42 1 1 1 C10 C 13 29.729 4 C11 bmse000764 1 43 1 1 1 C10 C 13 29.696 4 C11 bmse000764 1 44 1 1 1 C10 C 13 29.398 4 C11 bmse000764 1 45 1 1 1 C7 C 13 31.954 4 C12 bmse000764 1 46 1 1 1 C7 C 13 29.729 4 C12 bmse000764 1 47 1 1 1 C7 C 13 29.696 4 C12 bmse000764 1 48 1 1 1 C7 C 13 29.398 4 C12 bmse000764 1 49 1 1 1 C8 C 13 31.954 4 C13 bmse000764 1 50 1 1 1 C8 C 13 29.729 4 C13 bmse000764 1 51 1 1 1 C8 C 13 29.696 4 C13 bmse000764 1 52 1 1 1 C8 C 13 29.398 4 C13 bmse000764 1 53 1 1 1 C5 C 13 31.954 4 C14 bmse000764 1 54 1 1 1 C5 C 13 29.729 4 C14 bmse000764 1 55 1 1 1 C5 C 13 29.696 4 C14 bmse000764 1 56 1 1 1 C5 C 13 29.398 4 C14 bmse000764 1 57 1 1 1 C6 C 13 31.954 4 C15 bmse000764 1 58 1 1 1 C6 C 13 29.729 4 C15 bmse000764 1 59 1 1 1 C6 C 13 29.696 4 C15 bmse000764 1 60 1 1 1 C6 C 13 29.398 4 C15 bmse000764 1 61 1 1 1 C3 C 13 22.722 1 C16 bmse000764 1 62 1 1 1 C4 C 13 22.722 1 C17 bmse000764 1 63 1 1 1 C1 C 13 14.151 1 C18 bmse000764 1 64 1 1 1 C2 C 13 14.151 1 C19 bmse000764 1 65 1 1 1 H58 H 1 1.255 4 H20 bmse000764 1 66 1 1 1 H59 H 1 1.255 4 H21 bmse000764 1 67 1 1 1 H54 H 1 1.255 4 H22 bmse000764 1 68 1 1 1 H55 H 1 1.255 4 H23 bmse000764 1 69 1 1 1 H56 H 1 1.255 4 H24 bmse000764 1 70 1 1 1 H57 H 1 1.255 4 H25 bmse000764 1 71 1 1 1 H50 H 1 1.255 4 H26 bmse000764 1 72 1 1 1 H51 H 1 1.255 4 H27 bmse000764 1 73 1 1 1 H52 H 1 1.255 4 H28 bmse000764 1 74 1 1 1 H53 H 1 1.255 4 H29 bmse000764 1 75 1 1 1 H46 H 1 1.255 4 H30 bmse000764 1 76 1 1 1 H47 H 1 1.255 4 H31 bmse000764 1 77 1 1 1 H48 H 1 1.255 4 H32 bmse000764 1 78 1 1 1 H49 H 1 1.255 4 H33 bmse000764 1 79 1 1 1 H42 H 1 1.255 4 H34 bmse000764 1 80 1 1 1 H43 H 1 1.255 4 H35 bmse000764 1 81 1 1 1 H44 H 1 1.255 4 H36 bmse000764 1 82 1 1 1 H45 H 1 1.255 4 H37 bmse000764 1 83 1 1 1 H38 H 1 1.255 4 H38 bmse000764 1 84 1 1 1 H39 H 1 1.255 4 H39 bmse000764 1 85 1 1 1 H40 H 1 1.255 4 H40 bmse000764 1 86 1 1 1 H41 H 1 1.255 4 H41 bmse000764 1 87 1 1 1 H34 H 1 1.255 4 H42 bmse000764 1 88 1 1 1 H35 H 1 1.255 4 H43 bmse000764 1 89 1 1 1 H36 H 1 1.255 4 H44 bmse000764 1 90 1 1 1 H37 H 1 1.255 4 H45 bmse000764 1 91 1 1 1 H30 H 1 1.255 4 H46 bmse000764 1 92 1 1 1 H31 H 1 1.255 4 H47 bmse000764 1 93 1 1 1 H32 H 1 1.255 4 H48 bmse000764 1 94 1 1 1 H33 H 1 1.255 4 H49 bmse000764 1 95 1 1 1 H26 H 1 1.255 4 H50 bmse000764 1 96 1 1 1 H27 H 1 1.255 4 H51 bmse000764 1 97 1 1 1 H28 H 1 1.255 4 H52 bmse000764 1 98 1 1 1 H29 H 1 1.255 4 H53 bmse000764 1 99 1 1 1 H22 H 1 0.880 1 H54 bmse000764 1 100 1 1 1 H20 H 1 0.880 1 H55 bmse000764 1 101 1 1 1 H21 H 1 0.880 1 H56 bmse000764 1 102 1 1 1 H23 H 1 0.880 1 H57 bmse000764 1 103 1 1 1 H24 H 1 0.880 1 H58 bmse000764 1 104 1 1 1 H25 H 1 0.880 1 H59 bmse000764 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 bmse000764 1 1 5 bmse000764 1 1 9 bmse000764 1 1 13 bmse000764 1 1 17 bmse000764 1 1 21 bmse000764 1 1 25 bmse000764 1 1 29 bmse000764 1 1 33 bmse000764 1 1 37 bmse000764 1 1 41 bmse000764 1 1 45 bmse000764 1 1 49 bmse000764 1 1 53 bmse000764 1 1 57 bmse000764 1 2 2 bmse000764 1 2 6 bmse000764 1 2 10 bmse000764 1 2 14 bmse000764 1 2 18 bmse000764 1 2 22 bmse000764 1 2 26 bmse000764 1 2 30 bmse000764 1 2 34 bmse000764 1 2 38 bmse000764 1 2 42 bmse000764 1 2 46 bmse000764 1 2 50 bmse000764 1 2 54 bmse000764 1 2 58 bmse000764 1 3 3 bmse000764 1 3 7 bmse000764 1 3 11 bmse000764 1 3 15 bmse000764 1 3 19 bmse000764 1 3 23 bmse000764 1 3 27 bmse000764 1 3 31 bmse000764 1 3 35 bmse000764 1 3 39 bmse000764 1 3 43 bmse000764 1 3 47 bmse000764 1 3 51 bmse000764 1 3 55 bmse000764 1 3 59 bmse000764 1 4 4 bmse000764 1 4 8 bmse000764 1 4 12 bmse000764 1 4 16 bmse000764 1 4 20 bmse000764 1 4 24 bmse000764 1 4 28 bmse000764 1 4 32 bmse000764 1 4 36 bmse000764 1 4 40 bmse000764 1 4 44 bmse000764 1 4 48 bmse000764 1 4 52 bmse000764 1 4 56 bmse000764 1 4 60 bmse000764 1 5 65 bmse000764 1 5 66 bmse000764 1 5 67 bmse000764 1 5 68 bmse000764 1 5 69 bmse000764 1 5 70 bmse000764 1 5 71 bmse000764 1 5 72 bmse000764 1 5 73 bmse000764 1 5 74 bmse000764 1 5 75 bmse000764 1 5 76 bmse000764 1 5 77 bmse000764 1 5 78 bmse000764 1 5 79 bmse000764 1 5 80 bmse000764 1 5 81 bmse000764 1 5 82 bmse000764 1 5 83 bmse000764 1 5 84 bmse000764 1 5 85 bmse000764 1 5 86 bmse000764 1 5 87 bmse000764 1 5 88 bmse000764 1 5 89 bmse000764 1 5 90 bmse000764 1 5 91 bmse000764 1 5 92 bmse000764 1 5 93 bmse000764 1 5 94 bmse000764 1 5 95 bmse000764 1 5 96 bmse000764 1 5 97 bmse000764 1 5 98 bmse000764 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000764 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000764 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000764 1 2 $software_2 bmse000764 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000764 1 2 bmse000764 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 34 0.5 integration bmse000764 1 2 5 0.5 integration bmse000764 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 1.255 m bmse000764 1 2 1 0.880 t bmse000764 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 1.255 1 1 1 1 H58 bmse000764 1 1 1 1.255 1 1 1 1 H59 bmse000764 1 1 1 1.255 1 1 1 1 H54 bmse000764 1 1 1 1.255 1 1 1 1 H55 bmse000764 1 1 1 1.255 1 1 1 1 H56 bmse000764 1 1 1 1.255 1 1 1 1 H57 bmse000764 1 1 1 1.255 1 1 1 1 H50 bmse000764 1 1 1 1.255 1 1 1 1 H51 bmse000764 1 1 1 1.255 1 1 1 1 H52 bmse000764 1 1 1 1.255 1 1 1 1 H53 bmse000764 1 1 1 1.255 1 1 1 1 H46 bmse000764 1 1 1 1.255 1 1 1 1 H47 bmse000764 1 1 1 1.255 1 1 1 1 H48 bmse000764 1 1 1 1.255 1 1 1 1 H49 bmse000764 1 1 1 1.255 1 1 1 1 H42 bmse000764 1 1 1 1.255 1 1 1 1 H43 bmse000764 1 1 1 1.255 1 1 1 1 H44 bmse000764 1 1 1 1.255 1 1 1 1 H45 bmse000764 1 1 1 1.255 1 1 1 1 H38 bmse000764 1 1 1 1.255 1 1 1 1 H39 bmse000764 1 1 1 1.255 1 1 1 1 H40 bmse000764 1 1 1 1.255 1 1 1 1 H41 bmse000764 1 1 1 1.255 1 1 1 1 H34 bmse000764 1 1 1 1.255 1 1 1 1 H35 bmse000764 1 1 1 1.255 1 1 1 1 H36 bmse000764 1 1 1 1.255 1 1 1 1 H37 bmse000764 1 1 1 1.255 1 1 1 1 H30 bmse000764 1 1 1 1.255 1 1 1 1 H31 bmse000764 1 1 1 1.255 1 1 1 1 H32 bmse000764 1 1 1 1.255 1 1 1 1 H33 bmse000764 1 1 1 1.255 1 1 1 1 H26 bmse000764 1 1 1 1.255 1 1 1 1 H27 bmse000764 1 1 1 1.255 1 1 1 1 H28 bmse000764 1 1 1 1.255 1 1 1 1 H29 bmse000764 1 2 1 0.880 1 1 1 1 H22 bmse000764 1 2 1 0.880 1 1 1 1 H20 bmse000764 1 2 1 0.880 1 1 1 1 H21 bmse000764 1 2 1 0.880 1 1 1 1 H23 bmse000764 1 2 1 0.880 1 1 1 1 H24 bmse000764 1 2 1 0.880 1 1 1 1 H25 bmse000764 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000764 1 2 bmse000764 1 3 bmse000764 1 4 bmse000764 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 101.833 Height bmse000764 1 2 5.168 Height bmse000764 1 3 11.184 Height bmse000764 1 4 5.513 Height bmse000764 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 1.254 bmse000764 1 2 1 0.893 bmse000764 1 3 1 0.879 bmse000764 1 4 1 0.865 bmse000764 1 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000764 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000764 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000764 2 2 $software_2 bmse000764 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000764 2 2 bmse000764 2 3 bmse000764 2 4 bmse000764 2 5 bmse000764 2 6 bmse000764 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 31.954 bmse000764 2 2 1 29.729 bmse000764 2 3 1 29.696 bmse000764 2 4 1 29.398 bmse000764 2 5 1 22.722 bmse000764 2 6 1 14.151 bmse000764 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 31.954 1 1 1 1 C19 bmse000764 2 1 1 31.954 1 1 1 1 C9 bmse000764 2 1 1 31.954 1 1 1 1 C10 bmse000764 2 1 1 31.954 1 1 1 1 C7 bmse000764 2 1 1 31.954 1 1 1 1 C8 bmse000764 2 1 1 31.954 1 1 1 1 C5 bmse000764 2 1 1 31.954 1 1 1 1 C6 bmse000764 2 1 1 31.954 1 1 1 1 C17 bmse000764 2 1 1 31.954 1 1 1 1 C18 bmse000764 2 1 1 31.954 1 1 1 1 C15 bmse000764 2 1 1 31.954 1 1 1 1 C16 bmse000764 2 1 1 31.954 1 1 1 1 C13 bmse000764 2 1 1 31.954 1 1 1 1 C14 bmse000764 2 1 1 31.954 1 1 1 1 C11 bmse000764 2 1 1 31.954 1 1 1 1 C12 bmse000764 2 2 1 29.729 1 1 1 1 C19 bmse000764 2 2 1 29.729 1 1 1 1 C9 bmse000764 2 2 1 29.729 1 1 1 1 C10 bmse000764 2 2 1 29.729 1 1 1 1 C7 bmse000764 2 2 1 29.729 1 1 1 1 C8 bmse000764 2 2 1 29.729 1 1 1 1 C5 bmse000764 2 2 1 29.729 1 1 1 1 C6 bmse000764 2 2 1 29.729 1 1 1 1 C17 bmse000764 2 2 1 29.729 1 1 1 1 C18 bmse000764 2 2 1 29.729 1 1 1 1 C15 bmse000764 2 2 1 29.729 1 1 1 1 C16 bmse000764 2 2 1 29.729 1 1 1 1 C13 bmse000764 2 2 1 29.729 1 1 1 1 C14 bmse000764 2 2 1 29.729 1 1 1 1 C11 bmse000764 2 2 1 29.729 1 1 1 1 C12 bmse000764 2 3 1 29.696 1 1 1 1 C19 bmse000764 2 3 1 29.696 1 1 1 1 C9 bmse000764 2 3 1 29.696 1 1 1 1 C10 bmse000764 2 3 1 29.696 1 1 1 1 C7 bmse000764 2 3 1 29.696 1 1 1 1 C8 bmse000764 2 3 1 29.696 1 1 1 1 C5 bmse000764 2 3 1 29.696 1 1 1 1 C6 bmse000764 2 3 1 29.696 1 1 1 1 C17 bmse000764 2 3 1 29.696 1 1 1 1 C18 bmse000764 2 3 1 29.696 1 1 1 1 C15 bmse000764 2 3 1 29.696 1 1 1 1 C16 bmse000764 2 3 1 29.696 1 1 1 1 C13 bmse000764 2 3 1 29.696 1 1 1 1 C14 bmse000764 2 3 1 29.696 1 1 1 1 C11 bmse000764 2 3 1 29.696 1 1 1 1 C12 bmse000764 2 4 1 29.398 1 1 1 1 C19 bmse000764 2 4 1 29.398 1 1 1 1 C9 bmse000764 2 4 1 29.398 1 1 1 1 C10 bmse000764 2 4 1 29.398 1 1 1 1 C7 bmse000764 2 4 1 29.398 1 1 1 1 C8 bmse000764 2 4 1 29.398 1 1 1 1 C5 bmse000764 2 4 1 29.398 1 1 1 1 C6 bmse000764 2 4 1 29.398 1 1 1 1 C17 bmse000764 2 4 1 29.398 1 1 1 1 C18 bmse000764 2 4 1 29.398 1 1 1 1 C15 bmse000764 2 4 1 29.398 1 1 1 1 C16 bmse000764 2 4 1 29.398 1 1 1 1 C13 bmse000764 2 4 1 29.398 1 1 1 1 C14 bmse000764 2 4 1 29.398 1 1 1 1 C11 bmse000764 2 4 1 29.398 1 1 1 1 C12 bmse000764 2 5 1 22.722 1 1 1 1 C3 bmse000764 2 5 1 22.722 1 1 1 1 C4 bmse000764 2 6 1 14.151 1 1 1 1 C1 bmse000764 2 6 1 14.151 1 1 1 1 C2 bmse000764 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000764 2 2 bmse000764 2 3 bmse000764 2 4 bmse000764 2 5 bmse000764 2 6 bmse000764 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 22.578 Height bmse000764 2 2 102.892 Height bmse000764 2 3 25.092 Height bmse000764 2 4 22.993 Height bmse000764 2 5 22.051 Height bmse000764 2 6 21.985 Height bmse000764 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 31.969 bmse000764 2 2 1 29.744 bmse000764 2 3 1 29.698 bmse000764 2 4 1 29.412 bmse000764 2 5 1 22.733 bmse000764 2 6 1 14.162 bmse000764 2 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000764 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000764 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000764 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000764 3 2 bmse000764 3 3 bmse000764 3 4 bmse000764 3 5 bmse000764 3 6 bmse000764 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 31.954 negative bmse000764 3 2 1 29.729 negative bmse000764 3 3 1 29.688 negative bmse000764 3 4 1 29.397 negative bmse000764 3 5 1 22.721 negative bmse000764 3 6 1 14.150 positive bmse000764 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 31.954 1 1 1 1 C19 bmse000764 3 1 1 31.954 1 1 1 1 C9 bmse000764 3 1 1 31.954 1 1 1 1 C10 bmse000764 3 1 1 31.954 1 1 1 1 C7 bmse000764 3 1 1 31.954 1 1 1 1 C8 bmse000764 3 1 1 31.954 1 1 1 1 C5 bmse000764 3 1 1 31.954 1 1 1 1 C6 bmse000764 3 1 1 31.954 1 1 1 1 C17 bmse000764 3 1 1 31.954 1 1 1 1 C18 bmse000764 3 1 1 31.954 1 1 1 1 C15 bmse000764 3 1 1 31.954 1 1 1 1 C16 bmse000764 3 1 1 31.954 1 1 1 1 C13 bmse000764 3 1 1 31.954 1 1 1 1 C14 bmse000764 3 1 1 31.954 1 1 1 1 C11 bmse000764 3 1 1 31.954 1 1 1 1 C12 bmse000764 3 2 1 29.729 1 1 1 1 C19 bmse000764 3 2 1 29.729 1 1 1 1 C9 bmse000764 3 2 1 29.729 1 1 1 1 C10 bmse000764 3 2 1 29.729 1 1 1 1 C7 bmse000764 3 2 1 29.729 1 1 1 1 C8 bmse000764 3 2 1 29.729 1 1 1 1 C5 bmse000764 3 2 1 29.729 1 1 1 1 C6 bmse000764 3 2 1 29.729 1 1 1 1 C17 bmse000764 3 2 1 29.729 1 1 1 1 C18 bmse000764 3 2 1 29.729 1 1 1 1 C15 bmse000764 3 2 1 29.729 1 1 1 1 C16 bmse000764 3 2 1 29.729 1 1 1 1 C13 bmse000764 3 2 1 29.729 1 1 1 1 C14 bmse000764 3 2 1 29.729 1 1 1 1 C11 bmse000764 3 2 1 29.729 1 1 1 1 C12 bmse000764 3 3 1 29.688 1 1 1 1 C19 bmse000764 3 3 1 29.688 1 1 1 1 C9 bmse000764 3 3 1 29.688 1 1 1 1 C10 bmse000764 3 3 1 29.688 1 1 1 1 C7 bmse000764 3 3 1 29.688 1 1 1 1 C8 bmse000764 3 3 1 29.688 1 1 1 1 C5 bmse000764 3 3 1 29.688 1 1 1 1 C6 bmse000764 3 3 1 29.688 1 1 1 1 C17 bmse000764 3 3 1 29.688 1 1 1 1 C18 bmse000764 3 3 1 29.688 1 1 1 1 C15 bmse000764 3 3 1 29.688 1 1 1 1 C16 bmse000764 3 3 1 29.688 1 1 1 1 C13 bmse000764 3 3 1 29.688 1 1 1 1 C14 bmse000764 3 3 1 29.688 1 1 1 1 C11 bmse000764 3 3 1 29.688 1 1 1 1 C12 bmse000764 3 4 1 29.397 1 1 1 1 C19 bmse000764 3 4 1 29.397 1 1 1 1 C9 bmse000764 3 4 1 29.397 1 1 1 1 C10 bmse000764 3 4 1 29.397 1 1 1 1 C7 bmse000764 3 4 1 29.397 1 1 1 1 C8 bmse000764 3 4 1 29.397 1 1 1 1 C5 bmse000764 3 4 1 29.397 1 1 1 1 C6 bmse000764 3 4 1 29.397 1 1 1 1 C17 bmse000764 3 4 1 29.397 1 1 1 1 C18 bmse000764 3 4 1 29.397 1 1 1 1 C15 bmse000764 3 4 1 29.397 1 1 1 1 C16 bmse000764 3 4 1 29.397 1 1 1 1 C13 bmse000764 3 4 1 29.397 1 1 1 1 C14 bmse000764 3 4 1 29.397 1 1 1 1 C11 bmse000764 3 4 1 29.397 1 1 1 1 C12 bmse000764 3 5 1 22.721 1 1 1 1 C3 bmse000764 3 5 1 22.721 1 1 1 1 C4 bmse000764 3 6 1 14.150 1 1 1 1 C1 bmse000764 3 6 1 14.150 1 1 1 1 C2 bmse000764 3 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000764 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000764 4 2 C 13 'Full C' 18854.049891114 bmse000764 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000764 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000764 4 2 bmse000764 4 3 bmse000764 4 4 bmse000764 4 5 bmse000764 4 6 bmse000764 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 1.255 1JCH bmse000764 4 1 2 31.870 1JCH bmse000764 4 2 1 1.254 1JCH bmse000764 4 2 2 29.644 1JCH bmse000764 4 3 1 1.282 1JCH bmse000764 4 3 2 22.678 1JCH bmse000764 4 4 1 0.881 1JCH bmse000764 4 4 2 14.242 1JCH bmse000764 4 5 1 0.874 LR bmse000764 4 5 2 22.761 LR bmse000764 4 6 1 1.306 LR bmse000764 4 6 2 14.145 LR bmse000764 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 1.255 1 1 1 1 H58 bmse000764 4 1 1 1.255 1 1 1 1 H59 bmse000764 4 1 1 1.255 1 1 1 1 H54 bmse000764 4 1 1 1.255 1 1 1 1 H55 bmse000764 4 1 1 1.255 1 1 1 1 H56 bmse000764 4 1 1 1.255 1 1 1 1 H57 bmse000764 4 1 1 1.255 1 1 1 1 H50 bmse000764 4 1 1 1.255 1 1 1 1 H51 bmse000764 4 1 1 1.255 1 1 1 1 H52 bmse000764 4 1 1 1.255 1 1 1 1 H53 bmse000764 4 1 1 1.255 1 1 1 1 H46 bmse000764 4 1 1 1.255 1 1 1 1 H47 bmse000764 4 1 1 1.255 1 1 1 1 H48 bmse000764 4 1 1 1.255 1 1 1 1 H49 bmse000764 4 1 1 1.255 1 1 1 1 H42 bmse000764 4 1 1 1.255 1 1 1 1 H43 bmse000764 4 1 1 1.255 1 1 1 1 H44 bmse000764 4 1 1 1.255 1 1 1 1 H45 bmse000764 4 1 1 1.255 1 1 1 1 H38 bmse000764 4 1 1 1.255 1 1 1 1 H39 bmse000764 4 1 1 1.255 1 1 1 1 H40 bmse000764 4 1 1 1.255 1 1 1 1 H41 bmse000764 4 1 1 1.255 1 1 1 1 H34 bmse000764 4 1 1 1.255 1 1 1 1 H35 bmse000764 4 1 1 1.255 1 1 1 1 H36 bmse000764 4 1 1 1.255 1 1 1 1 H37 bmse000764 4 1 1 1.255 1 1 1 1 H30 bmse000764 4 1 1 1.255 1 1 1 1 H31 bmse000764 4 1 1 1.255 1 1 1 1 H32 bmse000764 4 1 1 1.255 1 1 1 1 H33 bmse000764 4 1 2 31.870 1 1 1 1 C19 bmse000764 4 1 2 31.870 1 1 1 1 C9 bmse000764 4 1 2 31.870 1 1 1 1 C10 bmse000764 4 1 2 31.870 1 1 1 1 C7 bmse000764 4 1 2 31.870 1 1 1 1 C8 bmse000764 4 1 2 31.870 1 1 1 1 C5 bmse000764 4 1 2 31.870 1 1 1 1 C6 bmse000764 4 1 2 31.870 1 1 1 1 C17 bmse000764 4 1 2 31.870 1 1 1 1 C18 bmse000764 4 1 2 31.870 1 1 1 1 C15 bmse000764 4 1 2 31.870 1 1 1 1 C16 bmse000764 4 1 2 31.870 1 1 1 1 C13 bmse000764 4 1 2 31.870 1 1 1 1 C14 bmse000764 4 1 2 31.870 1 1 1 1 C11 bmse000764 4 1 2 31.870 1 1 1 1 C12 bmse000764 4 2 1 1.254 1 1 1 1 H58 bmse000764 4 2 1 1.254 1 1 1 1 H59 bmse000764 4 2 1 1.254 1 1 1 1 H54 bmse000764 4 2 1 1.254 1 1 1 1 H55 bmse000764 4 2 1 1.254 1 1 1 1 H56 bmse000764 4 2 1 1.254 1 1 1 1 H57 bmse000764 4 2 1 1.254 1 1 1 1 H50 bmse000764 4 2 1 1.254 1 1 1 1 H51 bmse000764 4 2 1 1.254 1 1 1 1 H52 bmse000764 4 2 1 1.254 1 1 1 1 H53 bmse000764 4 2 1 1.254 1 1 1 1 H46 bmse000764 4 2 1 1.254 1 1 1 1 H47 bmse000764 4 2 1 1.254 1 1 1 1 H48 bmse000764 4 2 1 1.254 1 1 1 1 H49 bmse000764 4 2 1 1.254 1 1 1 1 H42 bmse000764 4 2 1 1.254 1 1 1 1 H43 bmse000764 4 2 1 1.254 1 1 1 1 H44 bmse000764 4 2 1 1.254 1 1 1 1 H45 bmse000764 4 2 1 1.254 1 1 1 1 H38 bmse000764 4 2 1 1.254 1 1 1 1 H39 bmse000764 4 2 1 1.254 1 1 1 1 H40 bmse000764 4 2 1 1.254 1 1 1 1 H41 bmse000764 4 2 1 1.254 1 1 1 1 H34 bmse000764 4 2 1 1.254 1 1 1 1 H35 bmse000764 4 2 1 1.254 1 1 1 1 H36 bmse000764 4 2 1 1.254 1 1 1 1 H37 bmse000764 4 2 1 1.254 1 1 1 1 H30 bmse000764 4 2 1 1.254 1 1 1 1 H31 bmse000764 4 2 1 1.254 1 1 1 1 H32 bmse000764 4 2 1 1.254 1 1 1 1 H33 bmse000764 4 2 2 29.644 1 1 1 1 C19 bmse000764 4 2 2 29.644 1 1 1 1 C9 bmse000764 4 2 2 29.644 1 1 1 1 C10 bmse000764 4 2 2 29.644 1 1 1 1 C7 bmse000764 4 2 2 29.644 1 1 1 1 C8 bmse000764 4 2 2 29.644 1 1 1 1 C5 bmse000764 4 2 2 29.644 1 1 1 1 C6 bmse000764 4 2 2 29.644 1 1 1 1 C17 bmse000764 4 2 2 29.644 1 1 1 1 C18 bmse000764 4 2 2 29.644 1 1 1 1 C15 bmse000764 4 2 2 29.644 1 1 1 1 C16 bmse000764 4 2 2 29.644 1 1 1 1 C13 bmse000764 4 2 2 29.644 1 1 1 1 C14 bmse000764 4 2 2 29.644 1 1 1 1 C11 bmse000764 4 2 2 29.644 1 1 1 1 C12 bmse000764 4 3 1 1.282 1 1 1 1 H26 bmse000764 4 3 1 1.282 1 1 1 1 H27 bmse000764 4 3 1 1.282 1 1 1 1 H28 bmse000764 4 3 1 1.282 1 1 1 1 H29 bmse000764 4 3 2 22.678 1 1 1 1 C3 bmse000764 4 3 2 22.678 1 1 1 1 C4 bmse000764 4 4 1 0.881 1 1 1 1 H22 bmse000764 4 4 1 0.881 1 1 1 1 H20 bmse000764 4 4 1 0.881 1 1 1 1 H21 bmse000764 4 4 1 0.881 1 1 1 1 H23 bmse000764 4 4 1 0.881 1 1 1 1 H24 bmse000764 4 4 1 0.881 1 1 1 1 H25 bmse000764 4 4 2 14.242 1 1 1 1 C1 bmse000764 4 4 2 14.242 1 1 1 1 C2 bmse000764 4 5 1 0.874 1 1 1 1 H22 bmse000764 4 5 1 0.874 1 1 1 1 H20 bmse000764 4 5 1 0.874 1 1 1 1 H21 bmse000764 4 5 1 0.874 1 1 1 1 H23 bmse000764 4 5 1 0.874 1 1 1 1 H24 bmse000764 4 5 1 0.874 1 1 1 1 H25 bmse000764 4 5 2 22.761 1 1 1 1 C3 bmse000764 4 5 2 22.761 1 1 1 1 C4 bmse000764 4 6 1 1.306 1 1 1 1 H26 bmse000764 4 6 1 1.306 1 1 1 1 H27 bmse000764 4 6 1 1.306 1 1 1 1 H28 bmse000764 4 6 1 1.306 1 1 1 1 H29 bmse000764 4 6 2 14.145 1 1 1 1 C1 bmse000764 4 6 2 14.145 1 1 1 1 C2 bmse000764 4 stop_ save_