data_bmse000734 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000734 _Entry.Title bis_2_butoxyethyl_phthalate _Entry.Version_type update _Entry.Submission_date 2010-03-31 _Entry.Accession_date 2010-03-31 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2010-03-31 _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/BMSE000734 _Entry.BMRB_internal_directory_name bis_2_butoxyethyl_phthalate loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000734 2 Mark Anderson E. bmse000734 3 John Markley L. bmse000734 4 Ravi Rapolu ? bmse000734 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 bmse000734 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000734 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 20 bmse000734 '1H chemical shifts' 30 bmse000734 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 . . 2010-03-31 2010-03-31 original BMRB 'Original spectra from MMC' bmse000734 2 . . 2010-10-08 2010-03-31 update BMRB 'Removed empty loops for database compliance' bmse000734 3 . . 2010-10-20 2010-03-31 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000734 4 . . 2010-11-16 2010-03-31 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000734 5 . . 2011-04-04 2010-03-31 update BMRB 'Added Provenance tag to chem_comp' bmse000734 6 . . 2011-09-09 2010-03-31 update BMRB 'Brought up to date with latest Dictionary' bmse000734 7 . . 2011-12-14 2010-03-31 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000734 8 . . 2011-12-16 2010-03-31 update BMRB 'Standardized solvent' bmse000734 9 . . 2012-07-24 2010-03-31 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000734 10 . . 2012-09-13 2010-03-31 update BMRB 'Added PubChem SID 111677865 to database loop' bmse000734 11 . . 2012-10-17 2010-03-31 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000734 12 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000734 13 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000734 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000734 _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. bmse000734 1 2 T. Barrett T. ? bmse000734 1 3 D. Benson D. A. bmse000734 1 4 S. Bryant S. H. bmse000734 1 5 K. Canese K. ? bmse000734 1 6 V. Chetvenin V. ? bmse000734 1 7 D. Church D. M. bmse000734 1 8 M. DiCuccio M. ? bmse000734 1 9 R. Edgar R. ? bmse000734 1 10 S. Federhen S. ? bmse000734 1 11 L. Geer L. Y. bmse000734 1 12 W. Helmberg W. ? bmse000734 1 13 Y. Kapustin Y. ? bmse000734 1 14 D. Kenton D. L. bmse000734 1 15 O. Khovayko O. ? bmse000734 1 16 D. Lipman D. J. bmse000734 1 17 T. Madden T. L. bmse000734 1 18 D. Maglott D. R. bmse000734 1 19 J. Ostell J. ? bmse000734 1 20 K. Pruitt K. D. bmse000734 1 21 G. Schuler G. D. bmse000734 1 22 L. Schriml L. M. bmse000734 1 23 E. Sequeira E. ? bmse000734 1 24 S. Sherry S. T. bmse000734 1 25 K. Sirotkin K. ? bmse000734 1 26 A. Souvorov A. ? bmse000734 1 27 G. Starchenko G. ? bmse000734 1 28 T. Suzek T. O. bmse000734 1 29 R. Tatusov R. ? bmse000734 1 30 T. Tatusova T. A. bmse000734 1 31 L. Bagner L. ? bmse000734 1 32 E. Yaschenko E. ? bmse000734 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000734 _Assembly.ID 1 _Assembly.Name bis(2-butoxyethyl)phthalate _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 bis(2-butoxyethyl)phthalate 1 $bis2-butoxyethylphthalate yes native no no bmse000734 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_bis2-butoxyethylphthalate _Entity.Sf_category entity _Entity.Sf_framecode bis2-butoxyethylphthalate _Entity.Entry_ID bmse000734 _Entity.ID 1 _Entity.Name bis(2-butoxyethyl)phthalate _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 bmse000734 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 bmse000734 _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 $bis2-butoxyethylphthalate n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000734 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 bmse000734 _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 $bis2-butoxyethylphthalate 'chemical synthesis' bmse000734 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 bmse000734 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name bis(2-butoxyethyl)phthalate _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000734 _Chem_comp.InChI_code InChI=1S/C20H30O6/c1-3-5-11-23-13-15-25-19(21)17-9-7-8-10-18(17)20(22)26-16-14-24-12-6-4-2/h7-10H,3-6,11-16H2,1-2H3 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C20 H30 O6' _Chem_comp.Formula_weight 366.4486 _Chem_comp.Formula_mono_iso_wt_nat 366.2042386956 _Chem_comp.Formula_mono_iso_wt_13C 386.2713354516 _Chem_comp.Formula_mono_iso_wt_15N 366.2042386956 _Chem_comp.Formula_mono_iso_wt_13C_15N 386.2713354516 _Chem_comp.Image_file_name bmse000734.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000734.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 Bis(2-butoxyethyl)phthalate synonym bmse000734 1 'beta-Butoxyethyl phthalate' synonym bmse000734 1 'Bis(2-butoxyethyl) phthalate' synonym bmse000734 1 '1,2-Benzenedicarboxylic acid, bis(2-butoxyethyl) ester' synonym bmse000734 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/C20H30O6/c1-3-5-11-23-13-15-25-19(21)17-9-7-8-10-18(17)20(22)26-16-14-24-12-6-4-2/h7-10H,3-6,11-16H2,1-2H3 ; INCHI na na bmse000734 1 InChI=1S/C20H30O6/c1-3-5-11-23-13-15-25-19(21)17-9-7-8-10-18(17)20(22)26-16-14-24-12-6-4-2/h7-10H,3-6,11-16H2,1-2H3 INCHI ALATIS 3.003 bmse000734 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 'bis(2-butoxyethyl) benzene-1,2-dicarboxylate' PUBCHEM_IUPAC_NAME bmse000734 1 'benzene-1,2-dicarboxylic acid bis(2-butoxyethyl) ester' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000734 1 'bis(2-butoxyethyl) benzene-1,2-dicarboxylate' PUBCHEM_IUPAC_OPENEYE_NAME bmse000734 1 'benzene-1,2-dicarboxylic acid bis(2-butoxyethyl) ester' PUBCHEM_IUPAC_CAS_NAME bmse000734 1 'bis(2-butoxyethyl) benzene-1,2-dicarboxylate' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000734 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CCCCOCCOC(=O)C1=CC=CC=C1C(=O)OCCOCCCC bmse000734 1 isomeric CCCCOCCOC(=O)C1=CC=CC=C1C(=O)OCCOCCCC bmse000734 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 O23 O 12.3923 1.5000 1 bmse000734 1 O24 O 5.4641 -2.5000 2 bmse000734 1 O25 O 11.5263 -1.0000 3 bmse000734 1 O26 O 8.0622 -3.0000 4 bmse000734 1 O21 O 9.7942 -1.0000 5 bmse000734 1 O22 O 8.9282 -1.5000 6 bmse000734 1 C5 C 13.2583 3.0000 7 bmse000734 1 C6 C 3.7321 -2.5000 8 bmse000734 1 C3 C 14.1244 3.5000 9 bmse000734 1 C4 C 2.8660 -3.0000 10 bmse000734 1 C11 C 13.2583 2.0000 11 bmse000734 1 C12 C 4.5981 -3.0000 12 bmse000734 1 C13 C 12.3923 0.5000 13 bmse000734 1 C14 C 6.3301 -3.0000 14 bmse000734 1 C1 C 14.1244 4.5000 15 bmse000734 1 C2 C 2.0000 -2.5000 16 bmse000734 1 C15 C 11.5263 0.0000 17 bmse000734 1 C16 C 7.1962 -2.5000 18 bmse000734 1 C17 C 10.6603 -2.5000 19 bmse000734 1 C18 C 9.7942 -3.0000 20 bmse000734 1 C19 C 10.6603 -1.5000 21 bmse000734 1 C20 C 8.9282 -2.5000 22 bmse000734 1 C9 C 11.5263 -3.0000 23 bmse000734 1 C10 C 9.7942 -4.0000 24 bmse000734 1 C7 C 11.5263 -4.0000 25 bmse000734 1 C8 C 10.6603 -4.5000 26 bmse000734 1 H37 H 13.0463 3.5826 27 bmse000734 1 H38 H 12.6477 2.8923 28 bmse000734 1 H39 H 4.1306 -2.0251 29 bmse000734 1 H40 H 3.3335 -2.0251 30 bmse000734 1 H33 H 14.3364 2.9174 31 bmse000734 1 H34 H 14.7349 3.6077 32 bmse000734 1 H35 H 2.4675 -3.4749 33 bmse000734 1 H36 H 3.2646 -3.4749 34 bmse000734 1 H45 H 13.4704 1.4174 35 bmse000734 1 H46 H 13.8689 2.1077 36 bmse000734 1 H47 H 4.1995 -3.4749 37 bmse000734 1 H48 H 4.9966 -3.4749 38 bmse000734 1 H49 H 13.0029 0.6077 39 bmse000734 1 H50 H 12.6044 -0.0826 40 bmse000734 1 H51 H 6.7287 -3.4749 41 bmse000734 1 H52 H 5.9316 -3.4749 42 bmse000734 1 H29 H 14.1244 5.1200 43 bmse000734 1 H27 H 14.7444 4.5000 44 bmse000734 1 H28 H 13.5044 4.5000 45 bmse000734 1 H32 H 1.6900 -3.0369 46 bmse000734 1 H30 H 1.4631 -2.1900 47 bmse000734 1 H31 H 2.3100 -1.9631 48 bmse000734 1 H53 H 10.9157 -0.1077 49 bmse000734 1 H54 H 11.3142 0.5826 50 bmse000734 1 H55 H 6.7976 -2.0251 51 bmse000734 1 H56 H 7.5947 -2.0251 52 bmse000734 1 H43 H 12.0632 -2.6900 53 bmse000734 1 H44 H 9.2573 -4.3100 54 bmse000734 1 H41 H 12.0632 -4.3100 55 bmse000734 1 H42 H 10.6603 -5.1200 56 bmse000734 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O23 O1 BMRB bmse000734 1 O24 O2 BMRB bmse000734 1 O25 O3 BMRB bmse000734 1 O26 O4 BMRB bmse000734 1 O21 O5 BMRB bmse000734 1 O22 O6 BMRB bmse000734 1 C5 C7 BMRB bmse000734 1 C6 C8 BMRB bmse000734 1 C3 C9 BMRB bmse000734 1 C4 C10 BMRB bmse000734 1 C11 C11 BMRB bmse000734 1 C12 C12 BMRB bmse000734 1 C13 C13 BMRB bmse000734 1 C14 C14 BMRB bmse000734 1 C1 C15 BMRB bmse000734 1 C2 C16 BMRB bmse000734 1 C15 C17 BMRB bmse000734 1 C16 C18 BMRB bmse000734 1 C17 C19 BMRB bmse000734 1 C18 C20 BMRB bmse000734 1 C19 C21 BMRB bmse000734 1 C20 C22 BMRB bmse000734 1 C9 C23 BMRB bmse000734 1 C10 C24 BMRB bmse000734 1 C7 C25 BMRB bmse000734 1 C8 C26 BMRB bmse000734 1 H37 H27 BMRB bmse000734 1 H38 H28 BMRB bmse000734 1 H39 H29 BMRB bmse000734 1 H40 H30 BMRB bmse000734 1 H33 H31 BMRB bmse000734 1 H34 H32 BMRB bmse000734 1 H35 H33 BMRB bmse000734 1 H36 H34 BMRB bmse000734 1 H45 H35 BMRB bmse000734 1 H46 H36 BMRB bmse000734 1 H47 H37 BMRB bmse000734 1 H48 H38 BMRB bmse000734 1 H49 H39 BMRB bmse000734 1 H50 H40 BMRB bmse000734 1 H51 H41 BMRB bmse000734 1 H52 H42 BMRB bmse000734 1 H29 H43 BMRB bmse000734 1 H27 H44 BMRB bmse000734 1 H28 H45 BMRB bmse000734 1 H32 H46 BMRB bmse000734 1 H30 H47 BMRB bmse000734 1 H31 H48 BMRB bmse000734 1 H53 H49 BMRB bmse000734 1 H54 H50 BMRB bmse000734 1 H55 H51 BMRB bmse000734 1 H56 H52 BMRB bmse000734 1 H43 H53 BMRB bmse000734 1 H44 H54 BMRB bmse000734 1 H41 H55 BMRB bmse000734 1 H42 H56 BMRB bmse000734 1 O23 O23 ALATIS bmse000734 1 O24 O24 ALATIS bmse000734 1 O25 O25 ALATIS bmse000734 1 O26 O26 ALATIS bmse000734 1 O21 O21 ALATIS bmse000734 1 O22 O22 ALATIS bmse000734 1 C5 C5 ALATIS bmse000734 1 C6 C6 ALATIS bmse000734 1 C3 C3 ALATIS bmse000734 1 C4 C4 ALATIS bmse000734 1 C11 C11 ALATIS bmse000734 1 C12 C12 ALATIS bmse000734 1 C13 C13 ALATIS bmse000734 1 C14 C14 ALATIS bmse000734 1 C1 C1 ALATIS bmse000734 1 C2 C2 ALATIS bmse000734 1 C15 C15 ALATIS bmse000734 1 C16 C16 ALATIS bmse000734 1 C17 C17 ALATIS bmse000734 1 C18 C18 ALATIS bmse000734 1 C19 C19 ALATIS bmse000734 1 C20 C20 ALATIS bmse000734 1 C9 C9 ALATIS bmse000734 1 C10 C10 ALATIS bmse000734 1 C7 C7 ALATIS bmse000734 1 C8 C8 ALATIS bmse000734 1 H37 H37 ALATIS bmse000734 1 H38 H38 ALATIS bmse000734 1 H39 H39 ALATIS bmse000734 1 H40 H40 ALATIS bmse000734 1 H33 H33 ALATIS bmse000734 1 H34 H34 ALATIS bmse000734 1 H35 H35 ALATIS bmse000734 1 H36 H36 ALATIS bmse000734 1 H45 H45 ALATIS bmse000734 1 H46 H46 ALATIS bmse000734 1 H47 H47 ALATIS bmse000734 1 H48 H48 ALATIS bmse000734 1 H49 H49 ALATIS bmse000734 1 H50 H50 ALATIS bmse000734 1 H51 H51 ALATIS bmse000734 1 H52 H52 ALATIS bmse000734 1 H29 H29 ALATIS bmse000734 1 H27 H27 ALATIS bmse000734 1 H28 H28 ALATIS bmse000734 1 H32 H32 ALATIS bmse000734 1 H30 H30 ALATIS bmse000734 1 H31 H31 ALATIS bmse000734 1 H53 H53 ALATIS bmse000734 1 H54 H54 ALATIS bmse000734 1 H55 H55 ALATIS bmse000734 1 H56 H56 ALATIS bmse000734 1 H43 H43 ALATIS bmse000734 1 H44 H44 ALATIS bmse000734 1 H41 H41 ALATIS bmse000734 1 H42 H42 ALATIS bmse000734 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 O23 C11 bmse000734 1 2 covalent SING O23 C13 bmse000734 1 3 covalent SING O24 C12 bmse000734 1 4 covalent SING O24 C14 bmse000734 1 5 covalent SING O25 C15 bmse000734 1 6 covalent SING O25 C19 bmse000734 1 7 covalent SING O26 C16 bmse000734 1 8 covalent SING O26 C20 bmse000734 1 9 covalent DOUB O21 C19 bmse000734 1 10 covalent DOUB O22 C20 bmse000734 1 11 covalent SING C5 C3 bmse000734 1 12 covalent SING C5 C11 bmse000734 1 13 covalent SING C5 H37 bmse000734 1 14 covalent SING C5 H38 bmse000734 1 15 covalent SING C6 C4 bmse000734 1 16 covalent SING C6 C12 bmse000734 1 17 covalent SING C6 H39 bmse000734 1 18 covalent SING C6 H40 bmse000734 1 19 covalent SING C3 C1 bmse000734 1 20 covalent SING C3 H33 bmse000734 1 21 covalent SING C3 H34 bmse000734 1 22 covalent SING C4 C2 bmse000734 1 23 covalent SING C4 H35 bmse000734 1 24 covalent SING C4 H36 bmse000734 1 25 covalent SING C11 H45 bmse000734 1 26 covalent SING C11 H46 bmse000734 1 27 covalent SING C12 H47 bmse000734 1 28 covalent SING C12 H48 bmse000734 1 29 covalent SING C13 C15 bmse000734 1 30 covalent SING C13 H49 bmse000734 1 31 covalent SING C13 H50 bmse000734 1 32 covalent SING C14 C16 bmse000734 1 33 covalent SING C14 H51 bmse000734 1 34 covalent SING C14 H52 bmse000734 1 35 covalent SING C1 H29 bmse000734 1 36 covalent SING C1 H27 bmse000734 1 37 covalent SING C1 H28 bmse000734 1 38 covalent SING C2 H32 bmse000734 1 39 covalent SING C2 H30 bmse000734 1 40 covalent SING C2 H31 bmse000734 1 41 covalent SING C15 H53 bmse000734 1 42 covalent SING C15 H54 bmse000734 1 43 covalent SING C16 H55 bmse000734 1 44 covalent SING C16 H56 bmse000734 1 45 covalent SING C17 C18 bmse000734 1 46 covalent SING C17 C19 bmse000734 1 47 covalent DOUB C17 C9 bmse000734 1 48 covalent SING C18 C20 bmse000734 1 49 covalent DOUB C18 C10 bmse000734 1 50 covalent SING C9 C7 bmse000734 1 51 covalent SING C9 H43 bmse000734 1 52 covalent SING C10 C8 bmse000734 1 53 covalent SING C10 H44 bmse000734 1 54 covalent DOUB C7 C8 bmse000734 1 55 covalent SING C7 H41 bmse000734 1 56 covalent SING C8 H42 bmse000734 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 111677865 sid bis(2-butoxyethyl)phthalate 'matching entry' bmse000734 1 no PubChem 8345 cid bis(2-butoxyethyl)phthalate 'matching entry' bmse000734 1 no PubChem 17396435 sid bis(2-butoxyethyl)phthalate 'matching entry' bmse000734 1 no PubChem 24869646 sid bis(2-butoxyethyl)phthalate 'matching entry' bmse000734 1 no PubChem 7659301 sid bis(2-butoxyethyl)phthalate 'matching entry' bmse000734 1 no PubChem 10505137 sid bis(2-butoxyethyl)phthalate 'matching entry' bmse000734 1 no 'CAS Registry' 117-83-9 'registry number' bis(2-butoxyethyl)phthalate 'matching entry' bmse000734 1 no Sigma-Aldrich 460095_ALDRICH ? bis(2-butoxyethyl)phthalate 'matching entry' bmse000734 1 no KEGG C15438 'compound ID' bis(2-butoxyethyl)phthalate 'matching entry' bmse000734 1 no ChemDB 6687439 ? bis(2-butoxyethyl)phthalate 'matching entry' bmse000734 1 no 'NIST Chemistry WebBook' 2107655270 ? bis(2-butoxyethyl)phthalate 'matching entry' bmse000734 1 yes MMCD cq_17072 ? bis(2-butoxyethyl)phthalate 'matching entry' bmse000734 1 yes CAS 117-83-9 ? bis(2-butoxyethyl)phthalate 'matching entry' bmse000734 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 bmse000734 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000734 _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.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 bis(2-butoxyethyl)phthalate 'natural abundance' 1 $bis2-butoxyethylphthalate Solute Saturated 1 Sigma-Aldrich bis(2-butoxyethyl)phthalate n/a bmse000734 1 2 acetone '100% deuterated' 1 ? Solvent 100 % ? ? ? bmse000734 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000734 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 bmse000734 _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 bmse000734 1 temperature 298 K bmse000734 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000734 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000734 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000734 1 Processing bmse000734 1 'Data analysis' bmse000734 1 'Peak picking' bmse000734 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000734 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000734 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000734 2 Processing bmse000734 2 'Data analysis' bmse000734 2 'Peak picking' bmse000734 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000734 _Software.ID 3 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000734 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000734 3 'Peak picking' bmse000734 3 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 bmse000734 _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 bmse000734 _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 bmse000734 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000734 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000734 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000734 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000734 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000734 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000734 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000734 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' bmse000734 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000734 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000734 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000734 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000734 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000734 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000734 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000734 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000734 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000734 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000734 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000734 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000734 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000734 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000734 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000734 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 bmse000734 _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 bmse000734 1 C 13 TMS 'methyl carbon' ppm 0.00 internal direct 1.000000000 bmse000734 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 bmse000734 _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 bmse000734 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000734 1 3 '1D 13C' 1 $sample_1 bmse000734 1 4 '1D DEPT90' 1 $sample_1 bmse000734 1 5 '1D DEPT135' 1 $sample_1 bmse000734 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000734 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000734 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000734 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 bmse000734 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 C5 C 13 32.533 1 C7 bmse000734 1 2 1 1 1 C6 C 13 32.533 1 C8 bmse000734 1 3 1 1 1 C3 C 13 19.933 1 C9 bmse000734 1 4 1 1 1 C4 C 13 19.933 1 C10 bmse000734 1 5 1 1 1 C11 C 13 71.362 1 C11 bmse000734 1 6 1 1 1 C12 C 13 71.362 1 C12 bmse000734 1 7 1 1 1 C13 C 13 69.014 1 C13 bmse000734 1 8 1 1 1 C14 C 13 69.014 1 C14 bmse000734 1 9 1 1 1 C1 C 13 14.176 1 C15 bmse000734 1 10 1 1 1 C2 C 13 14.176 1 C16 bmse000734 1 11 1 1 1 C15 C 13 65.552 1 C17 bmse000734 1 12 1 1 1 C16 C 13 65.552 1 C18 bmse000734 1 13 1 1 1 C17 C 13 133.227 1 C19 bmse000734 1 14 1 1 1 C18 C 13 133.227 1 C20 bmse000734 1 15 1 1 1 C19 C 13 167.873 1 C21 bmse000734 1 16 1 1 1 C20 C 13 167.873 1 C22 bmse000734 1 17 1 1 1 C9 C 13 129.706 1 C23 bmse000734 1 18 1 1 1 C10 C 13 129.706 1 C24 bmse000734 1 19 1 1 1 C7 C 13 132.113 1 C25 bmse000734 1 20 1 1 1 C8 C 13 132.113 1 C26 bmse000734 1 21 1 1 1 H37 H 1 1.53 1 H27 bmse000734 1 22 1 1 1 H38 H 1 1.53 1 H28 bmse000734 1 23 1 1 1 H39 H 1 1.53 1 H29 bmse000734 1 24 1 1 1 H40 H 1 1.53 1 H30 bmse000734 1 25 1 1 1 H33 H 1 1.364 1 H31 bmse000734 1 26 1 1 1 H34 H 1 1.364 1 H32 bmse000734 1 27 1 1 1 H35 H 1 1.364 1 H33 bmse000734 1 28 1 1 1 H36 H 1 1.364 1 H34 bmse000734 1 29 1 1 1 H45 H 1 3.474 1 H35 bmse000734 1 30 1 1 1 H46 H 1 3.474 1 H36 bmse000734 1 31 1 1 1 H47 H 1 3.474 1 H37 bmse000734 1 32 1 1 1 H48 H 1 3.474 1 H38 bmse000734 1 33 1 1 1 H49 H 1 3.714 1 H39 bmse000734 1 34 1 1 1 H50 H 1 3.714 1 H40 bmse000734 1 35 1 1 1 H51 H 1 3.714 1 H41 bmse000734 1 36 1 1 1 H52 H 1 3.714 1 H42 bmse000734 1 37 1 1 1 H29 H 1 0.891 1 H43 bmse000734 1 38 1 1 1 H27 H 1 0.891 1 H44 bmse000734 1 39 1 1 1 H28 H 1 0.891 1 H45 bmse000734 1 40 1 1 1 H32 H 1 0.891 1 H46 bmse000734 1 41 1 1 1 H30 H 1 0.891 1 H47 bmse000734 1 42 1 1 1 H31 H 1 0.891 1 H48 bmse000734 1 43 1 1 1 H53 H 1 4.41 1 H49 bmse000734 1 44 1 1 1 H54 H 1 4.41 1 H50 bmse000734 1 45 1 1 1 H55 H 1 4.41 1 H51 bmse000734 1 46 1 1 1 H56 H 1 4.41 1 H52 bmse000734 1 47 1 1 1 H43 H 1 7.768 1 H53 bmse000734 1 48 1 1 1 H44 H 1 7.768 1 H54 bmse000734 1 49 1 1 1 H41 H 1 7.671 1 H55 bmse000734 1 50 1 1 1 H42 H 1 7.671 1 H56 bmse000734 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 bmse000734 _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 bmse000734 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 bmse000734 1 2 $software_2 bmse000734 1 3 $software_3 bmse000734 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000734 1 2 bmse000734 1 3 bmse000734 1 4 bmse000734 1 5 bmse000734 1 6 bmse000734 1 7 bmse000734 1 8 bmse000734 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 bmse000734 1 2 2 0.5 integration bmse000734 1 3 4 0.5 integration bmse000734 1 4 4 0.5 integration bmse000734 1 5 4 0.5 integration bmse000734 1 6 4 0.5 integration bmse000734 1 7 4 0.5 integration bmse000734 1 8 3 0.5 integration bmse000734 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 7.768 m bmse000734 1 2 1 7.671 m bmse000734 1 3 1 4.41 t bmse000734 1 4 1 3.714 t bmse000734 1 5 1 3.474 t bmse000734 1 6 1 1.53 m bmse000734 1 7 1 1.364 m bmse000734 1 8 1 0.891 t bmse000734 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 7.768 1 1 1 1 H43 bmse000734 1 1 1 7.768 1 1 1 1 H44 bmse000734 1 2 1 7.671 1 1 1 1 H41 bmse000734 1 2 1 7.671 1 1 1 1 H42 bmse000734 1 3 1 4.41 1 1 1 1 H53 bmse000734 1 3 1 4.41 1 1 1 1 H54 bmse000734 1 3 1 4.41 1 1 1 1 H55 bmse000734 1 3 1 4.41 1 1 1 1 H56 bmse000734 1 4 1 3.714 1 1 1 1 H49 bmse000734 1 4 1 3.714 1 1 1 1 H50 bmse000734 1 4 1 3.714 1 1 1 1 H51 bmse000734 1 4 1 3.714 1 1 1 1 H52 bmse000734 1 5 1 3.474 1 1 1 1 H45 bmse000734 1 5 1 3.474 1 1 1 1 H46 bmse000734 1 5 1 3.474 1 1 1 1 H47 bmse000734 1 5 1 3.474 1 1 1 1 H48 bmse000734 1 6 1 1.53 1 1 1 1 H37 bmse000734 1 6 1 1.53 1 1 1 1 H38 bmse000734 1 6 1 1.53 1 1 1 1 H39 bmse000734 1 6 1 1.53 1 1 1 1 H40 bmse000734 1 7 1 1.364 1 1 1 1 H33 bmse000734 1 7 1 1.364 1 1 1 1 H34 bmse000734 1 7 1 1.364 1 1 1 1 H35 bmse000734 1 7 1 1.364 1 1 1 1 H36 bmse000734 1 8 1 0.891 1 1 1 1 H29 bmse000734 1 8 1 0.891 1 1 1 1 H27 bmse000734 1 8 1 0.891 1 1 1 1 H28 bmse000734 1 8 1 0.891 1 1 1 1 H32 bmse000734 1 8 1 0.891 1 1 1 1 H30 bmse000734 1 8 1 0.891 1 1 1 1 H31 bmse000734 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000734 1 2 bmse000734 1 3 bmse000734 1 4 bmse000734 1 5 bmse000734 1 6 bmse000734 1 7 bmse000734 1 8 bmse000734 1 9 bmse000734 1 10 bmse000734 1 11 bmse000734 1 12 bmse000734 1 13 bmse000734 1 14 bmse000734 1 15 bmse000734 1 16 bmse000734 1 17 bmse000734 1 18 bmse000734 1 19 bmse000734 1 20 bmse000734 1 21 bmse000734 1 22 bmse000734 1 23 bmse000734 1 24 bmse000734 1 25 bmse000734 1 26 bmse000734 1 27 bmse000734 1 28 bmse000734 1 29 bmse000734 1 30 bmse000734 1 31 bmse000734 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 12.051 Height bmse000734 1 2 14.331 Height bmse000734 1 3 15.485 Height bmse000734 1 4 19.665 Height bmse000734 1 5 20.927 Height bmse000734 1 6 18.870 Height bmse000734 1 7 18.765 Height bmse000734 1 8 16.988 Height bmse000734 1 9 42.856 Height bmse000734 1 10 56.909 Height bmse000734 1 11 49.104 Height bmse000734 1 12 47.506 Height bmse000734 1 13 60.377 Height bmse000734 1 14 49.285 Height bmse000734 1 15 37.157 Height bmse000734 1 16 72.220 Height bmse000734 1 17 40.287 Height bmse000734 1 18 7.108 Height bmse000734 1 19 23.188 Height bmse000734 1 20 30.822 Height bmse000734 1 21 27.833 Height bmse000734 1 22 12.447 Height bmse000734 1 23 4.889 Height bmse000734 1 24 17.769 Height bmse000734 1 25 29.158 Height bmse000734 1 26 28.991 Height bmse000734 1 27 17.022 Height bmse000734 1 28 5.152 Height bmse000734 1 29 52.969 Height bmse000734 1 30 102.698 Height bmse000734 1 31 52.362 Height bmse000734 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 7.775 bmse000734 1 2 1 7.769 bmse000734 1 3 1 7.764 bmse000734 1 4 1 7.758 bmse000734 1 5 1 7.679 bmse000734 1 6 1 7.673 bmse000734 1 7 1 7.669 bmse000734 1 8 1 7.662 bmse000734 1 9 1 4.418 bmse000734 1 10 1 4.409 bmse000734 1 11 1 4.399 bmse000734 1 12 1 3.723 bmse000734 1 13 1 3.714 bmse000734 1 14 1 3.705 bmse000734 1 15 1 3.486 bmse000734 1 16 1 3.472 bmse000734 1 17 1 3.460 bmse000734 1 18 1 1.557 bmse000734 1 19 1 1.543 bmse000734 1 20 1 1.529 bmse000734 1 21 1 1.513 bmse000734 1 22 1 1.501 bmse000734 1 23 1 1.400 bmse000734 1 24 1 1.385 bmse000734 1 25 1 1.370 bmse000734 1 26 1 1.355 bmse000734 1 27 1 1.339 bmse000734 1 28 1 1.326 bmse000734 1 29 1 0.906 bmse000734 1 30 1 0.890 bmse000734 1 31 1 0.876 bmse000734 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 bmse000734 _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 bmse000734 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 bmse000734 2 2 $software_2 bmse000734 2 3 $software_3 bmse000734 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000734 2 2 bmse000734 2 3 bmse000734 2 4 bmse000734 2 5 bmse000734 2 6 bmse000734 2 7 bmse000734 2 8 bmse000734 2 9 bmse000734 2 10 bmse000734 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 1 167.873 bmse000734 2 2 1 133.227 bmse000734 2 3 1 132.113 bmse000734 2 4 1 129.706 bmse000734 2 5 1 71.362 bmse000734 2 6 1 69.014 bmse000734 2 7 1 65.552 bmse000734 2 8 1 32.533 bmse000734 2 9 1 19.933 bmse000734 2 10 1 14.176 bmse000734 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 1 167.873 1 1 1 1 C19 bmse000734 2 1 1 167.873 1 1 1 1 C20 bmse000734 2 2 1 133.227 1 1 1 1 C17 bmse000734 2 2 1 133.227 1 1 1 1 C18 bmse000734 2 3 1 132.113 1 1 1 1 C7 bmse000734 2 3 1 132.113 1 1 1 1 C8 bmse000734 2 4 1 129.706 1 1 1 1 C9 bmse000734 2 4 1 129.706 1 1 1 1 C10 bmse000734 2 5 1 71.362 1 1 1 1 C11 bmse000734 2 5 1 71.362 1 1 1 1 C12 bmse000734 2 6 1 69.014 1 1 1 1 C13 bmse000734 2 6 1 69.014 1 1 1 1 C14 bmse000734 2 7 1 65.552 1 1 1 1 C15 bmse000734 2 7 1 65.552 1 1 1 1 C16 bmse000734 2 8 1 32.533 1 1 1 1 C5 bmse000734 2 8 1 32.533 1 1 1 1 C6 bmse000734 2 9 1 19.933 1 1 1 1 C4 bmse000734 2 9 1 19.933 1 1 1 1 C3 bmse000734 2 10 1 14.176 1 1 1 1 C1 bmse000734 2 10 1 14.176 1 1 1 1 C2 bmse000734 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000734 2 2 bmse000734 2 3 bmse000734 2 4 bmse000734 2 5 bmse000734 2 6 bmse000734 2 7 bmse000734 2 8 bmse000734 2 9 bmse000734 2 10 bmse000734 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 4.643 Height bmse000734 2 2 5.630 Height bmse000734 2 3 14.118 Height bmse000734 2 4 12.966 Height bmse000734 2 5 9.916 Height bmse000734 2 6 15.848 Height bmse000734 2 7 10.375 Height bmse000734 2 8 15.963 Height bmse000734 2 9 14.388 Height bmse000734 2 10 14.937 Height bmse000734 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 1 167.894 bmse000734 2 2 1 133.247 bmse000734 2 3 1 132.133 bmse000734 2 4 1 129.719 bmse000734 2 5 1 71.375 bmse000734 2 6 1 69.029 bmse000734 2 7 1 65.564 bmse000734 2 8 1 32.548 bmse000734 2 9 1 19.943 bmse000734 2 10 1 14.190 bmse000734 2 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000734 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 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 bmse000734 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 bmse000734 3 2 $software_2 bmse000734 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000734 3 2 bmse000734 3 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 1 132.11 bmse000734 3 2 1 129.702 bmse000734 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 1 132.11 1 1 1 1 C7 bmse000734 3 1 1 132.11 1 1 1 1 C8 bmse000734 3 2 1 129.702 1 1 1 1 C9 bmse000734 3 2 1 129.702 1 1 1 1 C10 bmse000734 3 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000734 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 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 bmse000734 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 bmse000734 4 2 $software_2 bmse000734 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000734 4 2 bmse000734 4 3 bmse000734 4 4 bmse000734 4 5 bmse000734 4 6 bmse000734 4 7 bmse000734 4 8 bmse000734 4 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 1 132.11 positive bmse000734 4 2 1 129.704 positive bmse000734 4 3 1 71.36 negative bmse000734 4 4 1 69.011 negative bmse000734 4 5 1 65.549 negative bmse000734 4 6 1 32.531 negative bmse000734 4 7 1 19.931 negative bmse000734 4 8 1 14.171 positive bmse000734 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 1 132.11 1 1 1 1 C7 bmse000734 4 1 1 132.11 1 1 1 1 C8 bmse000734 4 2 1 129.704 1 1 1 1 C9 bmse000734 4 2 1 129.704 1 1 1 1 C10 bmse000734 4 3 1 71.36 1 1 1 1 C11 bmse000734 4 3 1 71.36 1 1 1 1 C12 bmse000734 4 4 1 69.011 1 1 1 1 C13 bmse000734 4 4 1 69.011 1 1 1 1 C14 bmse000734 4 5 1 65.549 1 1 1 1 C15 bmse000734 4 5 1 65.549 1 1 1 1 C16 bmse000734 4 6 1 32.531 1 1 1 1 C5 bmse000734 4 6 1 32.531 1 1 1 1 C6 bmse000734 4 7 1 19.931 1 1 1 1 C4 bmse000734 4 7 1 19.931 1 1 1 1 C3 bmse000734 4 8 1 14.171 1 1 1 1 C1 bmse000734 4 8 1 14.171 1 1 1 1 C2 bmse000734 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000734 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 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 bmse000734 5 2 C 13 'Full C' ? bmse000734 5 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 bmse000734 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000734 5 2 bmse000734 5 3 bmse000734 5 4 bmse000734 5 5 bmse000734 5 6 bmse000734 5 7 bmse000734 5 8 bmse000734 5 9 bmse000734 5 10 bmse000734 5 11 bmse000734 5 12 bmse000734 5 13 bmse000734 5 14 bmse000734 5 15 bmse000734 5 16 bmse000734 5 17 bmse000734 5 18 bmse000734 5 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 7.669 1JCH bmse000734 5 1 2 132.002 1JCH bmse000734 5 2 1 7.765 1JCH bmse000734 5 2 2 129.603 1JCH bmse000734 5 3 1 3.467 1JCH bmse000734 5 3 2 71.281 1JCH bmse000734 5 4 1 3.707 1JCH bmse000734 5 4 2 68.964 1JCH bmse000734 5 5 1 4.403 1JCH bmse000734 5 5 2 65.443 1JCH bmse000734 5 6 1 1.525 1JCH bmse000734 5 6 2 32.542 1JCH bmse000734 5 7 1 1.359 1JCH bmse000734 5 7 2 19.999 1JCH bmse000734 5 8 1 0.887 1JCH bmse000734 5 8 2 14.145 1JCH bmse000734 5 9 1 7.762 LR bmse000734 5 9 2 131.999 LR bmse000734 5 10 1 7.674 LR bmse000734 5 10 2 129.606 LR bmse000734 5 11 1 4.413 LR bmse000734 5 11 2 68.954 LR bmse000734 5 12 1 3.705 LR bmse000734 5 12 2 65.478 LR bmse000734 5 13 1 1.523 LR bmse000734 5 13 2 71.307 LR bmse000734 5 14 1 3.472 LR bmse000734 5 14 2 32.486 LR bmse000734 5 15 1 1.364 LR bmse000734 5 15 2 32.453 LR bmse000734 5 16 1 1.524 LR bmse000734 5 16 2 19.957 LR bmse000734 5 17 1 0.884 LR bmse000734 5 17 2 19.957 LR bmse000734 5 18 1 1.367 LR bmse000734 5 18 2 14.204 LR bmse000734 5 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 7.669 1 1 1 1 H41 bmse000734 5 1 1 7.669 1 1 1 1 H42 bmse000734 5 1 2 132.002 1 1 1 1 C7 bmse000734 5 1 2 132.002 1 1 1 1 C8 bmse000734 5 2 1 7.765 1 1 1 1 H43 bmse000734 5 2 1 7.765 1 1 1 1 H44 bmse000734 5 2 2 129.603 1 1 1 1 C9 bmse000734 5 2 2 129.603 1 1 1 1 C10 bmse000734 5 3 1 3.467 1 1 1 1 H45 bmse000734 5 3 1 3.467 1 1 1 1 H46 bmse000734 5 3 1 3.467 1 1 1 1 H47 bmse000734 5 3 1 3.467 1 1 1 1 H48 bmse000734 5 3 2 71.281 1 1 1 1 C11 bmse000734 5 3 2 71.281 1 1 1 1 C12 bmse000734 5 4 1 3.707 1 1 1 1 H49 bmse000734 5 4 1 3.707 1 1 1 1 H50 bmse000734 5 4 1 3.707 1 1 1 1 H51 bmse000734 5 4 1 3.707 1 1 1 1 H52 bmse000734 5 4 2 68.964 1 1 1 1 C13 bmse000734 5 4 2 68.964 1 1 1 1 C14 bmse000734 5 5 1 4.403 1 1 1 1 H53 bmse000734 5 5 1 4.403 1 1 1 1 H54 bmse000734 5 5 1 4.403 1 1 1 1 H55 bmse000734 5 5 1 4.403 1 1 1 1 H56 bmse000734 5 5 2 65.443 1 1 1 1 C15 bmse000734 5 5 2 65.443 1 1 1 1 C16 bmse000734 5 6 1 1.525 1 1 1 1 H37 bmse000734 5 6 1 1.525 1 1 1 1 H38 bmse000734 5 6 1 1.525 1 1 1 1 H39 bmse000734 5 6 1 1.525 1 1 1 1 H40 bmse000734 5 6 2 32.542 1 1 1 1 C5 bmse000734 5 6 2 32.542 1 1 1 1 C6 bmse000734 5 7 1 1.359 1 1 1 1 H33 bmse000734 5 7 1 1.359 1 1 1 1 H34 bmse000734 5 7 1 1.359 1 1 1 1 H35 bmse000734 5 7 1 1.359 1 1 1 1 H36 bmse000734 5 7 2 19.999 1 1 1 1 C4 bmse000734 5 7 2 19.999 1 1 1 1 C3 bmse000734 5 8 1 0.887 1 1 1 1 H29 bmse000734 5 8 1 0.887 1 1 1 1 H27 bmse000734 5 8 1 0.887 1 1 1 1 H28 bmse000734 5 8 1 0.887 1 1 1 1 H32 bmse000734 5 8 1 0.887 1 1 1 1 H30 bmse000734 5 8 1 0.887 1 1 1 1 H31 bmse000734 5 8 2 14.145 1 1 1 1 C1 bmse000734 5 8 2 14.145 1 1 1 1 C2 bmse000734 5 9 1 7.762 1 1 1 1 H43 bmse000734 5 9 1 7.762 1 1 1 1 H44 bmse000734 5 9 2 131.999 1 1 1 1 C7 bmse000734 5 9 2 131.999 1 1 1 1 C8 bmse000734 5 10 1 7.674 1 1 1 1 H41 bmse000734 5 10 1 7.674 1 1 1 1 H42 bmse000734 5 10 2 129.606 1 1 1 1 C9 bmse000734 5 10 2 129.606 1 1 1 1 C10 bmse000734 5 11 1 4.413 1 1 1 1 H53 bmse000734 5 11 1 4.413 1 1 1 1 H54 bmse000734 5 11 1 4.413 1 1 1 1 H55 bmse000734 5 11 1 4.413 1 1 1 1 H56 bmse000734 5 11 2 68.954 1 1 1 1 C13 bmse000734 5 11 2 68.954 1 1 1 1 C14 bmse000734 5 12 1 3.705 1 1 1 1 H49 bmse000734 5 12 1 3.705 1 1 1 1 H50 bmse000734 5 12 1 3.705 1 1 1 1 H51 bmse000734 5 12 1 3.705 1 1 1 1 H52 bmse000734 5 12 2 65.478 1 1 1 1 C15 bmse000734 5 12 2 65.478 1 1 1 1 C16 bmse000734 5 13 1 1.523 1 1 1 1 H37 bmse000734 5 13 1 1.523 1 1 1 1 H38 bmse000734 5 13 1 1.523 1 1 1 1 H39 bmse000734 5 13 1 1.523 1 1 1 1 H40 bmse000734 5 13 2 71.307 1 1 1 1 C11 bmse000734 5 13 2 71.307 1 1 1 1 C12 bmse000734 5 14 1 3.472 1 1 1 1 H45 bmse000734 5 14 1 3.472 1 1 1 1 H46 bmse000734 5 14 1 3.472 1 1 1 1 H47 bmse000734 5 14 1 3.472 1 1 1 1 H48 bmse000734 5 14 2 32.486 1 1 1 1 C5 bmse000734 5 14 2 32.486 1 1 1 1 C6 bmse000734 5 15 1 1.364 1 1 1 1 H33 bmse000734 5 15 1 1.364 1 1 1 1 H34 bmse000734 5 15 1 1.364 1 1 1 1 H35 bmse000734 5 15 1 1.364 1 1 1 1 H36 bmse000734 5 15 2 32.453 1 1 1 1 C5 bmse000734 5 15 2 32.453 1 1 1 1 C6 bmse000734 5 16 1 1.524 1 1 1 1 H37 bmse000734 5 16 1 1.524 1 1 1 1 H38 bmse000734 5 16 1 1.524 1 1 1 1 H39 bmse000734 5 16 1 1.524 1 1 1 1 H40 bmse000734 5 16 2 19.957 1 1 1 1 C4 bmse000734 5 16 2 19.957 1 1 1 1 C3 bmse000734 5 17 1 0.884 1 1 1 1 H29 bmse000734 5 17 1 0.884 1 1 1 1 H27 bmse000734 5 17 1 0.884 1 1 1 1 H28 bmse000734 5 17 1 0.884 1 1 1 1 H32 bmse000734 5 17 1 0.884 1 1 1 1 H30 bmse000734 5 17 1 0.884 1 1 1 1 H31 bmse000734 5 17 2 19.957 1 1 1 1 C4 bmse000734 5 17 2 19.957 1 1 1 1 C3 bmse000734 5 18 1 1.367 1 1 1 1 H33 bmse000734 5 18 1 1.367 1 1 1 1 H34 bmse000734 5 18 1 1.367 1 1 1 1 H35 bmse000734 5 18 1 1.367 1 1 1 1 H36 bmse000734 5 18 2 14.204 1 1 1 1 C1 bmse000734 5 18 2 14.204 1 1 1 1 C2 bmse000734 5 stop_ save_