data_bmse000755 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000755 _Entry.Title procyclidine _Entry.Version_type update _Entry.Submission_date 2010-06-22 _Entry.Accession_date 2010-06-23 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2010-06-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000755 _Entry.BMRB_internal_directory_name procyclidine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000755 2 Mark Anderson E. bmse000755 3 John Markley L. bmse000755 4 Ravi Rapolu ? bmse000755 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 bmse000755 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000755 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 73 bmse000755 '1H chemical shifts' 120 bmse000755 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 . . 2010-06-23 2010-06-22 original BMRB 'Original spectra from MMC' bmse000755 2 . . 2010-08-06 2010-06-22 update Author '1H_13C_HSQC data updated' bmse000755 3 . . 2010-10-08 2010-06-22 update BMRB 'Removed empty loops for database compliance' bmse000755 4 . . 2010-10-12 2010-06-22 update BMRB 'Corrected C Atom_group in chem shift reference' bmse000755 5 . . 2010-10-26 2010-06-22 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000755 6 . . 2010-11-16 2010-06-22 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000755 7 . . 2011-01-31 2010-06-22 update BMRB 'Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C' bmse000755 8 . . 2011-04-01 2010-06-22 update BMRB 'Reprocessed assignments for new data' bmse000755 9 . . 2011-04-04 2010-06-22 update BMRB 'Added Provenance tag to chem_comp' bmse000755 10 . . 2011-09-09 2010-06-22 update BMRB 'Brought up to date with latest Dictionary' bmse000755 11 . . 2011-12-14 2010-06-22 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000755 12 . . 2012-07-24 2010-06-22 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000755 13 . . 2012-10-17 2010-06-22 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000755 14 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000755 15 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000755 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000755 _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. bmse000755 1 2 T. Barrett T. ? bmse000755 1 3 D. Benson D. A. bmse000755 1 4 S. Bryant S. H. bmse000755 1 5 K. Canese K. ? bmse000755 1 6 V. Chetvenin V. ? bmse000755 1 7 D. Church D. M. bmse000755 1 8 M. DiCuccio M. ? bmse000755 1 9 R. Edgar R. ? bmse000755 1 10 S. Federhen S. ? bmse000755 1 11 L. Geer L. Y. bmse000755 1 12 W. Helmberg W. ? bmse000755 1 13 Y. Kapustin Y. ? bmse000755 1 14 D. Kenton D. L. bmse000755 1 15 O. Khovayko O. ? bmse000755 1 16 D. Lipman D. J. bmse000755 1 17 T. Madden T. L. bmse000755 1 18 D. Maglott D. R. bmse000755 1 19 J. Ostell J. ? bmse000755 1 20 K. Pruitt K. D. bmse000755 1 21 G. Schuler G. D. bmse000755 1 22 L. Schriml L. M. bmse000755 1 23 E. Sequeira E. ? bmse000755 1 24 S. Sherry S. T. bmse000755 1 25 K. Sirotkin K. ? bmse000755 1 26 A. Souvorov A. ? bmse000755 1 27 G. Starchenko G. ? bmse000755 1 28 T. Suzek T. O. bmse000755 1 29 R. Tatusov R. ? bmse000755 1 30 T. Tatusova T. A. bmse000755 1 31 L. Bagner L. ? bmse000755 1 32 E. Yaschenko E. ? bmse000755 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000755 _Assembly.ID 1 _Assembly.Name Procyclidine _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 Procyclidine 1 $Procyclidine yes native no no bmse000755 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Procyclidine _Entity.Sf_category entity _Entity.Sf_framecode Procyclidine _Entity.Entry_ID bmse000755 _Entity.ID 1 _Entity.Name Procyclidine _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 bmse000755 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 bmse000755 _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 $Procyclidine n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000755 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 bmse000755 _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 $Procyclidine 'chemical synthesis' bmse000755 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 bmse000755 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Procyclidine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000755 _Chem_comp.InChI_code InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2/t19-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C19 H29 N O' _Chem_comp.Formula_weight 287.43966 _Chem_comp.Formula_mono_iso_wt_nat 287.2249145582 _Chem_comp.Formula_mono_iso_wt_13C 306.2886564764 _Chem_comp.Formula_mono_iso_wt_15N 288.2219494514 _Chem_comp.Formula_mono_iso_wt_13C_15N 307.2856913696 _Chem_comp.Image_file_name bmse000755.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000755.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 Procidlidina synonym bmse000755 1 Tricoloid synonym bmse000755 1 Procyclidinum synonym bmse000755 1 Spamol synonym bmse000755 1 Procyklidin synonym bmse000755 1 Osnervan synonym bmse000755 1 Procyclidine synonym bmse000755 1 Elorine synonym bmse000755 1 Prociclidina synonym bmse000755 1 Vagosin synonym bmse000755 1 Kemadrine synonym bmse000755 1 Arpicolin synonym bmse000755 1 '1-Pyrrolidinepropanol, .alpha.-cyclohexyl-.alpha.-phenyl-' synonym bmse000755 1 Metanin synonym bmse000755 1 Tricyclamol synonym bmse000755 1 1-Cyclohexyl-1-phenyl-3-pyrrolidino-1-propanol synonym bmse000755 1 Triciclidina synonym bmse000755 1 Lergine synonym bmse000755 1 1-Cyclohexyl-1-phenyl-3-(1-pyrrolidinyl)-1-propanol synonym bmse000755 1 '1-Pyrrolidinepropanol, alpha-cyclohexyl-alpha-phenyl-' synonym bmse000755 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/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2 ; INCHI na na bmse000755 1 InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2/t19-/m1/s1 INCHI ALATIS 3.003 bmse000755 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 1-cyclohexyl-1-phenyl-3-pyrrolidin-1-ylpropan-1-ol PUBCHEM_IUPAC_NAME bmse000755 1 1-cyclohexyl-1-phenyl-3-pyrrolidino-propan-1-ol PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000755 1 1-cyclohexyl-1-phenyl-3-pyrrolidin-1-yl-propan-1-ol PUBCHEM_IUPAC_OPENEYE_NAME bmse000755 1 1-cyclohexyl-1-phenyl-3-(1-pyrrolidinyl)-1-propanol PUBCHEM_IUPAC_CAS_NAME bmse000755 1 1-cyclohexyl-1-phenyl-3-pyrrolidin-1-yl-propan-1-ol PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000755 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1CCC(CC1)C(CCN2CCCC2)(C3=CC=CC=C3)O bmse000755 1 isomeric C1CCC(CC1)C(CCN2CCCC2)(C3=CC=CC=C3)O bmse000755 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 O21 O 2.3100 0.0000 1 bmse000755 1 N20 N 5.8100 -0.8660 2 bmse000755 1 C18 C 3.3100 -1.0000 3 bmse000755 1 C19 C 3.3100 0.0000 4 bmse000755 1 C11 C 2.4440 -1.5000 5 bmse000755 1 C12 C 4.1760 -1.5000 6 bmse000755 1 C13 C 4.3100 0.0000 7 bmse000755 1 C5 C 2.4440 -2.5000 8 bmse000755 1 C6 C 4.1760 -2.5000 9 bmse000755 1 C2 C 3.3100 -3.0000 10 bmse000755 1 C16 C 4.8100 -0.8660 11 bmse000755 1 C17 C 3.3100 1.0000 12 bmse000755 1 C14 C 6.3978 -1.6750 13 bmse000755 1 C15 C 6.3978 -0.0570 14 bmse000755 1 C7 C 7.3488 -1.3660 15 bmse000755 1 C8 C 7.3488 -0.3660 16 bmse000755 1 C9 C 2.4440 1.5000 17 bmse000755 1 C10 C 4.1760 1.5000 18 bmse000755 1 C3 C 2.4440 2.5000 19 bmse000755 1 C4 C 4.1760 2.5000 20 bmse000755 1 C1 C 3.3100 3.0000 21 bmse000755 1 H49 H 3.8469 -0.6900 22 bmse000755 1 H37 H 2.2319 -0.9174 23 bmse000755 1 H38 H 1.8334 -1.6077 24 bmse000755 1 H39 H 4.7866 -1.6077 25 bmse000755 1 H40 H 4.3881 -0.9174 26 bmse000755 1 H41 H 4.8926 0.2121 27 bmse000755 1 H42 H 4.2023 0.6106 28 bmse000755 1 H27 H 1.8334 -2.3923 29 bmse000755 1 H28 H 2.2319 -3.0826 30 bmse000755 1 H29 H 4.3881 -3.0826 31 bmse000755 1 H30 H 4.7866 -2.3923 32 bmse000755 1 H23 H 2.9115 -3.4750 33 bmse000755 1 H24 H 3.7085 -3.4750 34 bmse000755 1 H47 H 4.2274 -1.0781 35 bmse000755 1 H48 H 4.9177 -1.4766 36 bmse000755 1 H43 H 5.8608 -1.9850 37 bmse000755 1 H44 H 6.6500 -2.2414 38 bmse000755 1 H45 H 6.6500 0.5094 39 bmse000755 1 H46 H 5.8608 0.2530 40 bmse000755 1 H31 H 7.4778 -1.9725 41 bmse000755 1 H32 H 7.9654 -1.3012 42 bmse000755 1 H33 H 7.9654 -0.4308 43 bmse000755 1 H34 H 7.4778 0.2404 44 bmse000755 1 H50 H 2.0000 0.5369 45 bmse000755 1 H35 H 1.9070 1.1900 46 bmse000755 1 H36 H 4.7130 1.1900 47 bmse000755 1 H25 H 1.9070 2.8100 48 bmse000755 1 H26 H 4.7130 2.8100 49 bmse000755 1 H22 H 3.3100 3.6200 50 bmse000755 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O21 O1 BMRB bmse000755 1 N20 N2 BMRB bmse000755 1 C18 C3 BMRB bmse000755 1 C19 C4 BMRB bmse000755 1 C11 C5 BMRB bmse000755 1 C12 C6 BMRB bmse000755 1 C13 C7 BMRB bmse000755 1 C5 C8 BMRB bmse000755 1 C6 C9 BMRB bmse000755 1 C2 C10 BMRB bmse000755 1 C16 C11 BMRB bmse000755 1 C17 C12 BMRB bmse000755 1 C14 C13 BMRB bmse000755 1 C15 C14 BMRB bmse000755 1 C7 C15 BMRB bmse000755 1 C8 C16 BMRB bmse000755 1 C9 C17 BMRB bmse000755 1 C10 C18 BMRB bmse000755 1 C3 C19 BMRB bmse000755 1 C4 C20 BMRB bmse000755 1 C1 C21 BMRB bmse000755 1 H49 H22 BMRB bmse000755 1 H37 H23 BMRB bmse000755 1 H38 H24 BMRB bmse000755 1 H39 H25 BMRB bmse000755 1 H40 H26 BMRB bmse000755 1 H41 H27 BMRB bmse000755 1 H42 H28 BMRB bmse000755 1 H27 H29 BMRB bmse000755 1 H28 H30 BMRB bmse000755 1 H29 H31 BMRB bmse000755 1 H30 H32 BMRB bmse000755 1 H23 H33 BMRB bmse000755 1 H24 H34 BMRB bmse000755 1 H47 H35 BMRB bmse000755 1 H48 H36 BMRB bmse000755 1 H43 H37 BMRB bmse000755 1 H44 H38 BMRB bmse000755 1 H45 H39 BMRB bmse000755 1 H46 H40 BMRB bmse000755 1 H31 H41 BMRB bmse000755 1 H32 H42 BMRB bmse000755 1 H33 H43 BMRB bmse000755 1 H34 H44 BMRB bmse000755 1 H50 H45 BMRB bmse000755 1 H35 H46 BMRB bmse000755 1 H36 H47 BMRB bmse000755 1 H25 H48 BMRB bmse000755 1 H26 H49 BMRB bmse000755 1 H22 H50 BMRB bmse000755 1 O21 O21 ALATIS bmse000755 1 N20 N20 ALATIS bmse000755 1 C18 C18 ALATIS bmse000755 1 C19 C19 ALATIS bmse000755 1 C11 C11 ALATIS bmse000755 1 C12 C12 ALATIS bmse000755 1 C13 C13 ALATIS bmse000755 1 C5 C5 ALATIS bmse000755 1 C6 C6 ALATIS bmse000755 1 C2 C2 ALATIS bmse000755 1 C16 C16 ALATIS bmse000755 1 C17 C17 ALATIS bmse000755 1 C14 C14 ALATIS bmse000755 1 C15 C15 ALATIS bmse000755 1 C7 C7 ALATIS bmse000755 1 C8 C8 ALATIS bmse000755 1 C9 C9 ALATIS bmse000755 1 C10 C10 ALATIS bmse000755 1 C3 C3 ALATIS bmse000755 1 C4 C4 ALATIS bmse000755 1 C1 C1 ALATIS bmse000755 1 H49 H49 ALATIS bmse000755 1 H37 H37 ALATIS bmse000755 1 H38 H38 ALATIS bmse000755 1 H39 H39 ALATIS bmse000755 1 H40 H40 ALATIS bmse000755 1 H41 H41 ALATIS bmse000755 1 H42 H42 ALATIS bmse000755 1 H27 H27 ALATIS bmse000755 1 H28 H28 ALATIS bmse000755 1 H29 H29 ALATIS bmse000755 1 H30 H30 ALATIS bmse000755 1 H23 H23 ALATIS bmse000755 1 H24 H24 ALATIS bmse000755 1 H47 H47 ALATIS bmse000755 1 H48 H48 ALATIS bmse000755 1 H43 H43 ALATIS bmse000755 1 H44 H44 ALATIS bmse000755 1 H45 H45 ALATIS bmse000755 1 H46 H46 ALATIS bmse000755 1 H31 H31 ALATIS bmse000755 1 H32 H32 ALATIS bmse000755 1 H33 H33 ALATIS bmse000755 1 H34 H34 ALATIS bmse000755 1 H50 H50 ALATIS bmse000755 1 H35 H35 ALATIS bmse000755 1 H36 H36 ALATIS bmse000755 1 H25 H25 ALATIS bmse000755 1 H26 H26 ALATIS bmse000755 1 H22 H22 ALATIS bmse000755 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 O21 C19 bmse000755 1 2 covalent SING O21 H50 bmse000755 1 3 covalent SING N20 C16 bmse000755 1 4 covalent SING N20 C14 bmse000755 1 5 covalent SING N20 C15 bmse000755 1 6 covalent SING C18 C19 bmse000755 1 7 covalent SING C18 C11 bmse000755 1 8 covalent SING C18 C12 bmse000755 1 9 covalent SING C18 H49 bmse000755 1 10 covalent SING C19 C13 bmse000755 1 11 covalent SING C19 C17 bmse000755 1 12 covalent SING C11 C5 bmse000755 1 13 covalent SING C11 H37 bmse000755 1 14 covalent SING C11 H38 bmse000755 1 15 covalent SING C12 C6 bmse000755 1 16 covalent SING C12 H39 bmse000755 1 17 covalent SING C12 H40 bmse000755 1 18 covalent SING C13 C16 bmse000755 1 19 covalent SING C13 H41 bmse000755 1 20 covalent SING C13 H42 bmse000755 1 21 covalent SING C5 C2 bmse000755 1 22 covalent SING C5 H27 bmse000755 1 23 covalent SING C5 H28 bmse000755 1 24 covalent SING C6 C2 bmse000755 1 25 covalent SING C6 H29 bmse000755 1 26 covalent SING C6 H30 bmse000755 1 27 covalent SING C2 H23 bmse000755 1 28 covalent SING C2 H24 bmse000755 1 29 covalent SING C16 H47 bmse000755 1 30 covalent SING C16 H48 bmse000755 1 31 covalent DOUB C17 C9 bmse000755 1 32 covalent SING C17 C10 bmse000755 1 33 covalent SING C14 C7 bmse000755 1 34 covalent SING C14 H43 bmse000755 1 35 covalent SING C14 H44 bmse000755 1 36 covalent SING C15 C8 bmse000755 1 37 covalent SING C15 H45 bmse000755 1 38 covalent SING C15 H46 bmse000755 1 39 covalent SING C7 C8 bmse000755 1 40 covalent SING C7 H31 bmse000755 1 41 covalent SING C7 H32 bmse000755 1 42 covalent SING C8 H33 bmse000755 1 43 covalent SING C8 H34 bmse000755 1 44 covalent SING C9 C3 bmse000755 1 45 covalent SING C9 H35 bmse000755 1 46 covalent DOUB C10 C4 bmse000755 1 47 covalent SING C10 H36 bmse000755 1 48 covalent DOUB C3 C1 bmse000755 1 49 covalent SING C3 H25 bmse000755 1 50 covalent SING C4 C1 bmse000755 1 51 covalent SING C4 H26 bmse000755 1 52 covalent SING C1 H22 bmse000755 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 yes PubChem 4919 cid Procyclidine 'matching entry' bmse000755 1 yes CAS 77-37-2 ? Procyclidine 'matching entry' bmse000755 1 yes PubChem 149436 sid Procyclidine 'matching entry' bmse000755 1 yes MMCD cq_04370 ? Procyclidine 'matching entry' bmse000755 1 no PubChem 9582 sid Procyclidine 'matching entry' bmse000755 1 no PubChem 10365753 sid Procyclidine 'matching entry' bmse000755 1 no PubChem 10535550 sid Procyclidine 'matching entry' bmse000755 1 no 'CAS Registry' 56172-67-9 'registry number' Procyclidine 'matching entry' bmse000755 1 no 'CAS Registry' 77-37-2 'registry number' Procyclidine 'matching entry' bmse000755 1 no 'CAS Registry' 107661-03-0 'registry number' Procyclidine 'matching entry' bmse000755 1 no EINECS 201-023-0 ? Procyclidine 'matching entry' bmse000755 1 no KEGG C07378 'compound ID' Procyclidine 'matching entry' bmse000755 1 no 'Beilstein Handbook Reference' 5-20-01-00250 ? Procyclidine 'matching entry' bmse000755 1 no ChemIDplus 000077372 ? Procyclidine 'matching entry' bmse000755 1 no 'NIST Chemistry WebBook' 264206997 ? Procyclidine 'matching entry' bmse000755 1 no NIST 264206997 ? Procyclidine 'matching entry' bmse000755 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 bmse000755 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000755 _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 Procyclidine 'natural abundance' 1 $Procyclidine Solute 100 mM sigma 'Procyclidine hydrochloride' bmse000755 1 2 CDCl3 ? ? ? Solvent 100 % ? ? bmse000755 1 3 TMS ? ? ? Reference 1 % ? ? bmse000755 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 bmse000755 _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 bmse000755 1 temperature 298 K bmse000755 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000755 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000755 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000755 1 Processing bmse000755 1 'Data analysis' bmse000755 1 'Peak picking' bmse000755 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000755 _Software.ID 2 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000755 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000755 2 'Peak picking' bmse000755 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 bmse000755 _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 bmse000755 _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 bmse000755 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000755 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000755 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000755 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000755 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000755 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000755 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000755 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' bmse000755 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000755 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000755 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000755 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000755 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000755 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000755 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000755 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000755 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000755 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000755 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000755 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000755 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000755 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000755 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000755 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 bmse000755 _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 bmse000755 1 C 13 TMS 'methyl carbon' ppm 0.00 internal direct 1.000000000 bmse000755 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 bmse000755 _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 bmse000755 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000755 1 3 '1D 13C' 1 $sample_1 bmse000755 1 4 '1D DEPT90' 1 $sample_1 bmse000755 1 5 '1D DEPT135' 1 $sample_1 bmse000755 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000755 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000755 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000755 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 bmse000755 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 C18 C 13 49.154 1 C3 bmse000755 1 2 1 1 1 C19 C 13 77.613 1 C4 bmse000755 1 3 1 1 1 C11 C 13 27.100 4 C5 bmse000755 1 4 1 1 1 C11 C 13 26.718 4 C5 bmse000755 1 5 1 1 1 C11 C 13 26.479 4 C5 bmse000755 1 6 1 1 1 C11 C 13 26.392 4 C5 bmse000755 1 7 1 1 1 C11 C 13 26.226 4 C5 bmse000755 1 8 1 1 1 C11 C 13 23.337 4 C5 bmse000755 1 9 1 1 1 C11 C 13 23.303 4 C5 bmse000755 1 10 1 1 1 C12 C 13 27.100 4 C6 bmse000755 1 11 1 1 1 C12 C 13 26.718 4 C6 bmse000755 1 12 1 1 1 C12 C 13 26.479 4 C6 bmse000755 1 13 1 1 1 C12 C 13 26.392 4 C6 bmse000755 1 14 1 1 1 C12 C 13 26.226 4 C6 bmse000755 1 15 1 1 1 C12 C 13 23.337 4 C6 bmse000755 1 16 1 1 1 C12 C 13 23.303 4 C6 bmse000755 1 17 1 1 1 C13 C 13 34.788 1 C7 bmse000755 1 18 1 1 1 C5 C 13 27.100 4 C8 bmse000755 1 19 1 1 1 C5 C 13 26.718 4 C8 bmse000755 1 20 1 1 1 C5 C 13 26.479 4 C8 bmse000755 1 21 1 1 1 C5 C 13 26.392 4 C8 bmse000755 1 22 1 1 1 C5 C 13 26.226 4 C8 bmse000755 1 23 1 1 1 C5 C 13 23.337 4 C8 bmse000755 1 24 1 1 1 C5 C 13 23.303 4 C8 bmse000755 1 25 1 1 1 C6 C 13 27.100 4 C9 bmse000755 1 26 1 1 1 C6 C 13 26.718 4 C9 bmse000755 1 27 1 1 1 C6 C 13 26.479 4 C9 bmse000755 1 28 1 1 1 C6 C 13 26.392 4 C9 bmse000755 1 29 1 1 1 C6 C 13 26.226 4 C9 bmse000755 1 30 1 1 1 C6 C 13 23.337 4 C9 bmse000755 1 31 1 1 1 C6 C 13 23.303 4 C9 bmse000755 1 32 1 1 1 C2 C 13 27.100 4 C10 bmse000755 1 33 1 1 1 C2 C 13 26.718 4 C10 bmse000755 1 34 1 1 1 C2 C 13 26.479 4 C10 bmse000755 1 35 1 1 1 C2 C 13 26.392 4 C10 bmse000755 1 36 1 1 1 C2 C 13 26.226 4 C10 bmse000755 1 37 1 1 1 C2 C 13 23.337 4 C10 bmse000755 1 38 1 1 1 C2 C 13 23.303 4 C10 bmse000755 1 39 1 1 1 C16 C 13 52.141 1 C11 bmse000755 1 40 1 1 1 C17 C 13 143.28 1 C12 bmse000755 1 41 1 1 1 C14 C 13 53.841 4 C13 bmse000755 1 42 1 1 1 C14 C 13 53.736 4 C13 bmse000755 1 43 1 1 1 C15 C 13 53.841 4 C14 bmse000755 1 44 1 1 1 C15 C 13 53.737 4 C14 bmse000755 1 45 1 1 1 C7 C 13 27.100 4 C15 bmse000755 1 46 1 1 1 C7 C 13 26.718 4 C15 bmse000755 1 47 1 1 1 C7 C 13 26.479 4 C15 bmse000755 1 48 1 1 1 C7 C 13 26.392 4 C15 bmse000755 1 49 1 1 1 C7 C 13 26.226 4 C15 bmse000755 1 50 1 1 1 C7 C 13 23.337 4 C15 bmse000755 1 51 1 1 1 C7 C 13 23.303 4 C15 bmse000755 1 52 1 1 1 C8 C 13 27.100 4 C16 bmse000755 1 53 1 1 1 C8 C 13 26.718 4 C16 bmse000755 1 54 1 1 1 C8 C 13 26.479 4 C16 bmse000755 1 55 1 1 1 C8 C 13 26.392 4 C16 bmse000755 1 56 1 1 1 C8 C 13 26.226 4 C16 bmse000755 1 57 1 1 1 C8 C 13 23.337 4 C16 bmse000755 1 58 1 1 1 C8 C 13 23.303 4 C16 bmse000755 1 59 1 1 1 C9 C 13 128.159 4 C17 bmse000755 1 60 1 1 1 C9 C 13 126.673 4 C17 bmse000755 1 61 1 1 1 C9 C 13 125.743 4 C17 bmse000755 1 62 1 1 1 C10 C 13 128.159 4 C18 bmse000755 1 63 1 1 1 C10 C 13 126.673 4 C18 bmse000755 1 64 1 1 1 C10 C 13 125.743 4 C18 bmse000755 1 65 1 1 1 C3 C 13 128.159 4 C19 bmse000755 1 66 1 1 1 C3 C 13 126.673 4 C19 bmse000755 1 67 1 1 1 C3 C 13 125.743 4 C19 bmse000755 1 68 1 1 1 C4 C 13 128.159 4 C20 bmse000755 1 69 1 1 1 C4 C 13 126.673 4 C20 bmse000755 1 70 1 1 1 C4 C 13 125.743 4 C20 bmse000755 1 71 1 1 1 C1 C 13 128.159 4 C21 bmse000755 1 72 1 1 1 C1 C 13 126.673 4 C21 bmse000755 1 73 1 1 1 C1 C 13 125.743 4 C21 bmse000755 1 74 1 1 1 H49 H 1 2.163 4 H22 bmse000755 1 75 1 1 1 H49 H 1 2.003 4 H22 bmse000755 1 76 1 1 1 H49 H 1 1.777 4 H22 bmse000755 1 77 1 1 1 H49 H 1 1.620 4 H22 bmse000755 1 78 1 1 1 H49 H 1 1.344 4 H22 bmse000755 1 79 1 1 1 H49 H 1 1.092 4 H22 bmse000755 1 80 1 1 1 H37 H 1 2.163 4 H23 bmse000755 1 81 1 1 1 H37 H 1 2.003 4 H23 bmse000755 1 82 1 1 1 H37 H 1 1.777 4 H23 bmse000755 1 83 1 1 1 H37 H 1 1.620 4 H23 bmse000755 1 84 1 1 1 H37 H 1 1.344 4 H23 bmse000755 1 85 1 1 1 H37 H 1 1.092 4 H23 bmse000755 1 86 1 1 1 H38 H 1 2.163 4 H24 bmse000755 1 87 1 1 1 H38 H 1 2.003 4 H24 bmse000755 1 88 1 1 1 H38 H 1 1.777 4 H24 bmse000755 1 89 1 1 1 H38 H 1 1.620 4 H24 bmse000755 1 90 1 1 1 H38 H 1 1.344 4 H24 bmse000755 1 91 1 1 1 H38 H 1 1.092 4 H24 bmse000755 1 92 1 1 1 H39 H 1 2.163 4 H25 bmse000755 1 93 1 1 1 H39 H 1 2.003 4 H25 bmse000755 1 94 1 1 1 H39 H 1 1.777 4 H25 bmse000755 1 95 1 1 1 H39 H 1 1.620 4 H25 bmse000755 1 96 1 1 1 H39 H 1 1.344 4 H25 bmse000755 1 97 1 1 1 H39 H 1 1.092 4 H25 bmse000755 1 98 1 1 1 H40 H 1 2.163 4 H26 bmse000755 1 99 1 1 1 H40 H 1 2.003 4 H26 bmse000755 1 100 1 1 1 H40 H 1 1.777 4 H26 bmse000755 1 101 1 1 1 H40 H 1 1.620 4 H26 bmse000755 1 102 1 1 1 H40 H 1 1.344 4 H26 bmse000755 1 103 1 1 1 H40 H 1 1.092 4 H26 bmse000755 1 104 1 1 1 H41 H 1 2.611 4 H27 bmse000755 1 105 1 1 1 H41 H 1 2.481 4 H27 bmse000755 1 106 1 1 1 H42 H 1 2.611 4 H28 bmse000755 1 107 1 1 1 H42 H 1 2.481 4 H28 bmse000755 1 108 1 1 1 H27 H 1 2.163 4 H29 bmse000755 1 109 1 1 1 H27 H 1 2.003 4 H29 bmse000755 1 110 1 1 1 H27 H 1 1.777 4 H29 bmse000755 1 111 1 1 1 H27 H 1 1.620 4 H29 bmse000755 1 112 1 1 1 H27 H 1 1.344 4 H29 bmse000755 1 113 1 1 1 H27 H 1 1.092 4 H29 bmse000755 1 114 1 1 1 H28 H 1 2.163 4 H30 bmse000755 1 115 1 1 1 H28 H 1 2.003 4 H30 bmse000755 1 116 1 1 1 H28 H 1 1.777 4 H30 bmse000755 1 117 1 1 1 H28 H 1 1.620 4 H30 bmse000755 1 118 1 1 1 H28 H 1 1.344 4 H30 bmse000755 1 119 1 1 1 H28 H 1 1.092 4 H30 bmse000755 1 120 1 1 1 H29 H 1 2.163 4 H31 bmse000755 1 121 1 1 1 H29 H 1 2.003 4 H31 bmse000755 1 122 1 1 1 H29 H 1 1.777 4 H31 bmse000755 1 123 1 1 1 H29 H 1 1.620 4 H31 bmse000755 1 124 1 1 1 H29 H 1 1.344 4 H31 bmse000755 1 125 1 1 1 H29 H 1 1.092 4 H31 bmse000755 1 126 1 1 1 H30 H 1 2.163 4 H32 bmse000755 1 127 1 1 1 H30 H 1 2.003 4 H32 bmse000755 1 128 1 1 1 H30 H 1 1.777 4 H32 bmse000755 1 129 1 1 1 H30 H 1 1.620 4 H32 bmse000755 1 130 1 1 1 H30 H 1 1.344 4 H32 bmse000755 1 131 1 1 1 H30 H 1 1.092 4 H32 bmse000755 1 132 1 1 1 H23 H 1 2.163 4 H33 bmse000755 1 133 1 1 1 H23 H 1 2.003 4 H33 bmse000755 1 134 1 1 1 H23 H 1 1.777 4 H33 bmse000755 1 135 1 1 1 H23 H 1 1.620 4 H33 bmse000755 1 136 1 1 1 H23 H 1 1.344 4 H33 bmse000755 1 137 1 1 1 H23 H 1 1.092 4 H33 bmse000755 1 138 1 1 1 H24 H 1 2.163 4 H34 bmse000755 1 139 1 1 1 H24 H 1 2.003 4 H34 bmse000755 1 140 1 1 1 H24 H 1 1.777 4 H34 bmse000755 1 141 1 1 1 H24 H 1 1.620 4 H34 bmse000755 1 142 1 1 1 H24 H 1 1.344 4 H34 bmse000755 1 143 1 1 1 H24 H 1 1.092 4 H34 bmse000755 1 144 1 1 1 H47 H 1 3.203 4 H35 bmse000755 1 145 1 1 1 H47 H 1 2.611 4 H35 bmse000755 1 146 1 1 1 H48 H 1 3.203 4 H36 bmse000755 1 147 1 1 1 H48 H 1 2.611 4 H36 bmse000755 1 148 1 1 1 H43 H 1 3.727 4 H37 bmse000755 1 149 1 1 1 H43 H 1 2.790 4 H37 bmse000755 1 150 1 1 1 H43 H 1 2.611 4 H37 bmse000755 1 151 1 1 1 H44 H 1 3.727 4 H38 bmse000755 1 152 1 1 1 H44 H 1 2.790 4 H38 bmse000755 1 153 1 1 1 H44 H 1 2.611 4 H38 bmse000755 1 154 1 1 1 H45 H 1 3.727 4 H39 bmse000755 1 155 1 1 1 H45 H 1 2.790 4 H39 bmse000755 1 156 1 1 1 H45 H 1 2.611 4 H39 bmse000755 1 157 1 1 1 H46 H 1 3.727 4 H40 bmse000755 1 158 1 1 1 H46 H 1 2.790 4 H40 bmse000755 1 159 1 1 1 H46 H 1 2.611 4 H40 bmse000755 1 160 1 1 1 H31 H 1 2.163 4 H41 bmse000755 1 161 1 1 1 H31 H 1 2.003 4 H41 bmse000755 1 162 1 1 1 H31 H 1 1.777 4 H41 bmse000755 1 163 1 1 1 H31 H 1 1.620 4 H41 bmse000755 1 164 1 1 1 H31 H 1 1.344 4 H41 bmse000755 1 165 1 1 1 H31 H 1 1.092 4 H41 bmse000755 1 166 1 1 1 H32 H 1 2.163 4 H42 bmse000755 1 167 1 1 1 H32 H 1 2.003 4 H42 bmse000755 1 168 1 1 1 H32 H 1 1.777 4 H42 bmse000755 1 169 1 1 1 H32 H 1 1.620 4 H42 bmse000755 1 170 1 1 1 H32 H 1 1.344 4 H42 bmse000755 1 171 1 1 1 H32 H 1 1.092 4 H42 bmse000755 1 172 1 1 1 H33 H 1 2.163 4 H43 bmse000755 1 173 1 1 1 H33 H 1 2.003 4 H43 bmse000755 1 174 1 1 1 H33 H 1 1.777 4 H43 bmse000755 1 175 1 1 1 H33 H 1 1.620 4 H43 bmse000755 1 176 1 1 1 H33 H 1 1.344 4 H43 bmse000755 1 177 1 1 1 H33 H 1 1.092 4 H43 bmse000755 1 178 1 1 1 H34 H 1 2.163 4 H44 bmse000755 1 179 1 1 1 H34 H 1 2.003 4 H44 bmse000755 1 180 1 1 1 H34 H 1 1.777 4 H44 bmse000755 1 181 1 1 1 H34 H 1 1.620 4 H44 bmse000755 1 182 1 1 1 H34 H 1 1.344 4 H44 bmse000755 1 183 1 1 1 H34 H 1 1.092 4 H44 bmse000755 1 184 1 1 1 H35 H 1 7.353 4 H46 bmse000755 1 185 1 1 1 H35 H 1 7.241 4 H46 bmse000755 1 186 1 1 1 H36 H 1 7.353 4 H47 bmse000755 1 187 1 1 1 H36 H 1 7.241 4 H47 bmse000755 1 188 1 1 1 H25 H 1 7.353 4 H48 bmse000755 1 189 1 1 1 H25 H 1 7.241 4 H48 bmse000755 1 190 1 1 1 H26 H 1 7.353 4 H49 bmse000755 1 191 1 1 1 H26 H 1 7.241 4 H49 bmse000755 1 192 1 1 1 H22 H 1 7.353 4 H50 bmse000755 1 193 1 1 1 H22 H 1 7.241 4 H50 bmse000755 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 3 bmse000755 1 1 10 bmse000755 1 1 18 bmse000755 1 1 25 bmse000755 1 1 32 bmse000755 1 1 45 bmse000755 1 1 52 bmse000755 1 2 4 bmse000755 1 2 11 bmse000755 1 2 19 bmse000755 1 2 26 bmse000755 1 2 33 bmse000755 1 2 46 bmse000755 1 2 53 bmse000755 1 3 5 bmse000755 1 3 12 bmse000755 1 3 20 bmse000755 1 3 27 bmse000755 1 3 34 bmse000755 1 3 47 bmse000755 1 3 54 bmse000755 1 4 6 bmse000755 1 4 13 bmse000755 1 4 21 bmse000755 1 4 28 bmse000755 1 4 35 bmse000755 1 4 48 bmse000755 1 4 55 bmse000755 1 5 7 bmse000755 1 5 14 bmse000755 1 5 22 bmse000755 1 5 29 bmse000755 1 5 36 bmse000755 1 5 49 bmse000755 1 5 56 bmse000755 1 6 8 bmse000755 1 6 15 bmse000755 1 6 23 bmse000755 1 6 30 bmse000755 1 6 37 bmse000755 1 6 50 bmse000755 1 6 57 bmse000755 1 7 9 bmse000755 1 7 16 bmse000755 1 7 24 bmse000755 1 7 31 bmse000755 1 7 38 bmse000755 1 7 51 bmse000755 1 7 58 bmse000755 1 8 41 bmse000755 1 8 43 bmse000755 1 9 42 bmse000755 1 10 44 bmse000755 1 11 59 bmse000755 1 11 62 bmse000755 1 11 65 bmse000755 1 11 68 bmse000755 1 11 71 bmse000755 1 12 60 bmse000755 1 12 63 bmse000755 1 12 66 bmse000755 1 12 69 bmse000755 1 12 72 bmse000755 1 13 61 bmse000755 1 13 64 bmse000755 1 13 67 bmse000755 1 13 70 bmse000755 1 13 73 bmse000755 1 14 74 bmse000755 1 14 80 bmse000755 1 14 86 bmse000755 1 14 92 bmse000755 1 14 98 bmse000755 1 14 108 bmse000755 1 14 114 bmse000755 1 14 120 bmse000755 1 14 126 bmse000755 1 14 132 bmse000755 1 14 138 bmse000755 1 14 160 bmse000755 1 14 166 bmse000755 1 14 172 bmse000755 1 14 178 bmse000755 1 15 75 bmse000755 1 15 81 bmse000755 1 15 87 bmse000755 1 15 93 bmse000755 1 15 99 bmse000755 1 15 109 bmse000755 1 15 115 bmse000755 1 15 121 bmse000755 1 15 127 bmse000755 1 15 133 bmse000755 1 15 139 bmse000755 1 15 161 bmse000755 1 15 167 bmse000755 1 15 173 bmse000755 1 15 179 bmse000755 1 16 76 bmse000755 1 16 82 bmse000755 1 16 88 bmse000755 1 16 94 bmse000755 1 16 100 bmse000755 1 16 110 bmse000755 1 16 116 bmse000755 1 16 122 bmse000755 1 16 128 bmse000755 1 16 134 bmse000755 1 16 140 bmse000755 1 16 162 bmse000755 1 16 168 bmse000755 1 16 174 bmse000755 1 16 180 bmse000755 1 17 77 bmse000755 1 17 83 bmse000755 1 17 89 bmse000755 1 17 95 bmse000755 1 17 101 bmse000755 1 17 111 bmse000755 1 17 117 bmse000755 1 17 123 bmse000755 1 17 129 bmse000755 1 17 135 bmse000755 1 17 141 bmse000755 1 17 163 bmse000755 1 17 169 bmse000755 1 17 175 bmse000755 1 17 181 bmse000755 1 18 78 bmse000755 1 18 84 bmse000755 1 18 90 bmse000755 1 18 96 bmse000755 1 18 102 bmse000755 1 18 112 bmse000755 1 18 118 bmse000755 1 18 124 bmse000755 1 18 130 bmse000755 1 18 136 bmse000755 1 18 142 bmse000755 1 18 164 bmse000755 1 18 170 bmse000755 1 18 176 bmse000755 1 18 182 bmse000755 1 19 79 bmse000755 1 19 85 bmse000755 1 19 91 bmse000755 1 19 97 bmse000755 1 19 103 bmse000755 1 19 113 bmse000755 1 19 119 bmse000755 1 19 125 bmse000755 1 19 131 bmse000755 1 19 137 bmse000755 1 19 143 bmse000755 1 19 165 bmse000755 1 19 171 bmse000755 1 19 177 bmse000755 1 19 183 bmse000755 1 20 104 bmse000755 1 20 106 bmse000755 1 20 145 bmse000755 1 20 147 bmse000755 1 20 150 bmse000755 1 20 153 bmse000755 1 20 156 bmse000755 1 20 159 bmse000755 1 21 105 bmse000755 1 21 107 bmse000755 1 22 144 bmse000755 1 22 146 bmse000755 1 23 148 bmse000755 1 23 151 bmse000755 1 23 154 bmse000755 1 23 157 bmse000755 1 24 149 bmse000755 1 24 152 bmse000755 1 24 155 bmse000755 1 24 158 bmse000755 1 25 184 bmse000755 1 25 186 bmse000755 1 25 188 bmse000755 1 25 190 bmse000755 1 25 192 bmse000755 1 26 185 bmse000755 1 26 187 bmse000755 1 26 189 bmse000755 1 26 191 bmse000755 1 26 193 bmse000755 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 bmse000755 _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 bmse000755 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 bmse000755 1 2 $software_2 bmse000755 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000755 1 2 bmse000755 1 3 bmse000755 1 4 bmse000755 1 5 bmse000755 1 6 bmse000755 1 7 bmse000755 1 8 bmse000755 1 9 bmse000755 1 10 bmse000755 1 11 bmse000755 1 12 bmse000755 1 13 bmse000755 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 4 0.5 integration bmse000755 1 2 1 0.5 integration bmse000755 1 3 2 0.5 integration bmse000755 1 4 1 0.5 integration bmse000755 1 5 1 0.5 integration bmse000755 1 6 3 0.5 integration bmse000755 1 7 1 0.5 integration bmse000755 1 8 2 0.5 integration bmse000755 1 9 3 0.5 integration bmse000755 1 10 1 0.5 integration bmse000755 1 11 3 0.5 integration bmse000755 1 12 1 0.5 integration bmse000755 1 13 5 0.5 integration bmse000755 1 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 7.353 bmse000755 1 2 1 7.241 bmse000755 1 3 1 3.727 bmse000755 1 4 1 3.203 bmse000755 1 5 1 2.79 bmse000755 1 6 1 2.611 bmse000755 1 7 1 2.481 bmse000755 1 8 1 2.163 bmse000755 1 9 1 2.003 bmse000755 1 10 1 1.777 bmse000755 1 11 1 1.62 bmse000755 1 12 1 1.344 bmse000755 1 13 1 1.092 bmse000755 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 7.353 1 1 1 1 H35 bmse000755 1 1 1 7.353 1 1 1 1 H36 bmse000755 1 1 1 7.353 1 1 1 1 H25 bmse000755 1 1 1 7.353 1 1 1 1 H26 bmse000755 1 1 1 7.353 1 1 1 1 H22 bmse000755 1 2 1 7.241 1 1 1 1 H35 bmse000755 1 2 1 7.241 1 1 1 1 H36 bmse000755 1 2 1 7.241 1 1 1 1 H25 bmse000755 1 2 1 7.241 1 1 1 1 H26 bmse000755 1 2 1 7.241 1 1 1 1 H22 bmse000755 1 3 1 3.727 1 1 1 1 H43 bmse000755 1 3 1 3.727 1 1 1 1 H44 bmse000755 1 3 1 3.727 1 1 1 1 H45 bmse000755 1 3 1 3.727 1 1 1 1 H46 bmse000755 1 4 1 3.203 1 1 1 1 H47 bmse000755 1 4 1 3.203 1 1 1 1 H48 bmse000755 1 5 1 2.79 1 1 1 1 H43 bmse000755 1 5 1 2.79 1 1 1 1 H44 bmse000755 1 5 1 2.79 1 1 1 1 H45 bmse000755 1 5 1 2.79 1 1 1 1 H46 bmse000755 1 6 1 2.611 1 1 1 1 H41 bmse000755 1 6 1 2.611 1 1 1 1 H42 bmse000755 1 6 1 2.611 1 1 1 1 H47 bmse000755 1 6 1 2.611 1 1 1 1 H48 bmse000755 1 6 1 2.611 1 1 1 1 H43 bmse000755 1 6 1 2.611 1 1 1 1 H44 bmse000755 1 6 1 2.611 1 1 1 1 H45 bmse000755 1 6 1 2.611 1 1 1 1 H46 bmse000755 1 7 1 2.481 1 1 1 1 H41 bmse000755 1 7 1 2.481 1 1 1 1 H42 bmse000755 1 8 1 2.163 1 1 1 1 H49 bmse000755 1 8 1 2.163 1 1 1 1 H37 bmse000755 1 8 1 2.163 1 1 1 1 H38 bmse000755 1 8 1 2.163 1 1 1 1 H39 bmse000755 1 8 1 2.163 1 1 1 1 H40 bmse000755 1 8 1 2.163 1 1 1 1 H27 bmse000755 1 8 1 2.163 1 1 1 1 H28 bmse000755 1 8 1 2.163 1 1 1 1 H29 bmse000755 1 8 1 2.163 1 1 1 1 H30 bmse000755 1 8 1 2.163 1 1 1 1 H23 bmse000755 1 8 1 2.163 1 1 1 1 H24 bmse000755 1 8 1 2.163 1 1 1 1 H31 bmse000755 1 8 1 2.163 1 1 1 1 H32 bmse000755 1 8 1 2.163 1 1 1 1 H33 bmse000755 1 8 1 2.163 1 1 1 1 H34 bmse000755 1 9 1 2.003 1 1 1 1 H49 bmse000755 1 9 1 2.003 1 1 1 1 H37 bmse000755 1 9 1 2.003 1 1 1 1 H38 bmse000755 1 9 1 2.003 1 1 1 1 H39 bmse000755 1 9 1 2.003 1 1 1 1 H40 bmse000755 1 9 1 2.003 1 1 1 1 H27 bmse000755 1 9 1 2.003 1 1 1 1 H28 bmse000755 1 9 1 2.003 1 1 1 1 H29 bmse000755 1 9 1 2.003 1 1 1 1 H30 bmse000755 1 9 1 2.003 1 1 1 1 H23 bmse000755 1 9 1 2.003 1 1 1 1 H24 bmse000755 1 9 1 2.003 1 1 1 1 H31 bmse000755 1 9 1 2.003 1 1 1 1 H32 bmse000755 1 9 1 2.003 1 1 1 1 H33 bmse000755 1 9 1 2.003 1 1 1 1 H34 bmse000755 1 10 1 1.777 1 1 1 1 H49 bmse000755 1 10 1 1.777 1 1 1 1 H37 bmse000755 1 10 1 1.777 1 1 1 1 H38 bmse000755 1 10 1 1.777 1 1 1 1 H39 bmse000755 1 10 1 1.777 1 1 1 1 H40 bmse000755 1 10 1 1.777 1 1 1 1 H27 bmse000755 1 10 1 1.777 1 1 1 1 H28 bmse000755 1 10 1 1.777 1 1 1 1 H29 bmse000755 1 10 1 1.777 1 1 1 1 H30 bmse000755 1 10 1 1.777 1 1 1 1 H23 bmse000755 1 10 1 1.777 1 1 1 1 H24 bmse000755 1 10 1 1.777 1 1 1 1 H31 bmse000755 1 10 1 1.777 1 1 1 1 H32 bmse000755 1 10 1 1.777 1 1 1 1 H33 bmse000755 1 10 1 1.777 1 1 1 1 H34 bmse000755 1 11 1 1.62 1 1 1 1 H49 bmse000755 1 11 1 1.62 1 1 1 1 H37 bmse000755 1 11 1 1.62 1 1 1 1 H38 bmse000755 1 11 1 1.62 1 1 1 1 H39 bmse000755 1 11 1 1.62 1 1 1 1 H40 bmse000755 1 11 1 1.62 1 1 1 1 H27 bmse000755 1 11 1 1.62 1 1 1 1 H28 bmse000755 1 11 1 1.62 1 1 1 1 H29 bmse000755 1 11 1 1.62 1 1 1 1 H30 bmse000755 1 11 1 1.62 1 1 1 1 H23 bmse000755 1 11 1 1.62 1 1 1 1 H24 bmse000755 1 11 1 1.62 1 1 1 1 H31 bmse000755 1 11 1 1.62 1 1 1 1 H32 bmse000755 1 11 1 1.62 1 1 1 1 H33 bmse000755 1 11 1 1.62 1 1 1 1 H34 bmse000755 1 12 1 1.344 1 1 1 1 H49 bmse000755 1 12 1 1.344 1 1 1 1 H37 bmse000755 1 12 1 1.344 1 1 1 1 H38 bmse000755 1 12 1 1.344 1 1 1 1 H39 bmse000755 1 12 1 1.344 1 1 1 1 H40 bmse000755 1 12 1 1.344 1 1 1 1 H27 bmse000755 1 12 1 1.344 1 1 1 1 H28 bmse000755 1 12 1 1.344 1 1 1 1 H29 bmse000755 1 12 1 1.344 1 1 1 1 H30 bmse000755 1 12 1 1.344 1 1 1 1 H23 bmse000755 1 12 1 1.344 1 1 1 1 H24 bmse000755 1 12 1 1.344 1 1 1 1 H31 bmse000755 1 12 1 1.344 1 1 1 1 H32 bmse000755 1 12 1 1.344 1 1 1 1 H33 bmse000755 1 12 1 1.344 1 1 1 1 H34 bmse000755 1 13 1 1.092 1 1 1 1 H49 bmse000755 1 13 1 1.092 1 1 1 1 H37 bmse000755 1 13 1 1.092 1 1 1 1 H38 bmse000755 1 13 1 1.092 1 1 1 1 H39 bmse000755 1 13 1 1.092 1 1 1 1 H40 bmse000755 1 13 1 1.092 1 1 1 1 H27 bmse000755 1 13 1 1.092 1 1 1 1 H28 bmse000755 1 13 1 1.092 1 1 1 1 H29 bmse000755 1 13 1 1.092 1 1 1 1 H30 bmse000755 1 13 1 1.092 1 1 1 1 H23 bmse000755 1 13 1 1.092 1 1 1 1 H24 bmse000755 1 13 1 1.092 1 1 1 1 H31 bmse000755 1 13 1 1.092 1 1 1 1 H32 bmse000755 1 13 1 1.092 1 1 1 1 H33 bmse000755 1 13 1 1.092 1 1 1 1 H34 bmse000755 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000755 1 2 bmse000755 1 3 bmse000755 1 4 bmse000755 1 5 bmse000755 1 6 bmse000755 1 7 bmse000755 1 8 bmse000755 1 9 bmse000755 1 10 bmse000755 1 11 bmse000755 1 12 bmse000755 1 13 bmse000755 1 14 bmse000755 1 15 bmse000755 1 16 bmse000755 1 17 bmse000755 1 18 bmse000755 1 19 bmse000755 1 20 bmse000755 1 21 bmse000755 1 22 bmse000755 1 23 bmse000755 1 24 bmse000755 1 25 bmse000755 1 26 bmse000755 1 27 bmse000755 1 28 bmse000755 1 29 bmse000755 1 30 bmse000755 1 31 bmse000755 1 32 bmse000755 1 33 bmse000755 1 34 bmse000755 1 35 bmse000755 1 36 bmse000755 1 37 bmse000755 1 38 bmse000755 1 39 bmse000755 1 40 bmse000755 1 41 bmse000755 1 42 bmse000755 1 43 bmse000755 1 44 bmse000755 1 45 bmse000755 1 46 bmse000755 1 47 bmse000755 1 48 bmse000755 1 49 bmse000755 1 50 bmse000755 1 51 bmse000755 1 52 bmse000755 1 53 bmse000755 1 54 bmse000755 1 55 bmse000755 1 56 bmse000755 1 57 bmse000755 1 58 bmse000755 1 59 bmse000755 1 60 bmse000755 1 61 bmse000755 1 62 bmse000755 1 63 bmse000755 1 64 bmse000755 1 65 bmse000755 1 66 bmse000755 1 67 bmse000755 1 68 bmse000755 1 69 bmse000755 1 70 bmse000755 1 71 bmse000755 1 72 bmse000755 1 73 bmse000755 1 74 bmse000755 1 75 bmse000755 1 76 bmse000755 1 77 bmse000755 1 78 bmse000755 1 79 bmse000755 1 80 bmse000755 1 81 bmse000755 1 82 bmse000755 1 83 bmse000755 1 84 bmse000755 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 15.221 Height bmse000755 1 2 32.658 Height bmse000755 1 3 20.350 Height bmse000755 1 4 25.555 Height bmse000755 1 5 10.620 Height bmse000755 1 6 7.656 Height bmse000755 1 7 11.259 Height bmse000755 1 8 4.302 Height bmse000755 1 9 6.589 Height bmse000755 1 10 8.605 Height bmse000755 1 11 8.590 Height bmse000755 1 12 6.731 Height bmse000755 1 13 3.107 Height bmse000755 1 14 4.240 Height bmse000755 1 15 5.873 Height bmse000755 1 16 3.455 Height bmse000755 1 17 1.291 Height bmse000755 1 18 3.987 Height bmse000755 1 19 5.082 Height bmse000755 1 20 5.019 Height bmse000755 1 21 3.456 Height bmse000755 1 22 3.835 Height bmse000755 1 23 1.193 Height bmse000755 1 24 5.356 Height bmse000755 1 25 8.032 Height bmse000755 1 26 8.846 Height bmse000755 1 27 9.178 Height bmse000755 1 28 6.816 Height bmse000755 1 29 6.158 Height bmse000755 1 30 8.905 Height bmse000755 1 31 7.445 Height bmse000755 1 32 5.745 Height bmse000755 1 33 3.672 Height bmse000755 1 34 3.176 Height bmse000755 1 35 4.267 Height bmse000755 1 36 4.923 Height bmse000755 1 37 5.355 Height bmse000755 1 38 4.948 Height bmse000755 1 39 5.381 Height bmse000755 1 40 3.096 Height bmse000755 1 41 4.479 Height bmse000755 1 42 9.422 Height bmse000755 1 43 9.990 Height bmse000755 1 44 9.270 Height bmse000755 1 45 8.471 Height bmse000755 1 46 4.981 Height bmse000755 1 47 7.831 Height bmse000755 1 48 9.729 Height bmse000755 1 49 11.805 Height bmse000755 1 50 12.369 Height bmse000755 1 51 6.714 Height bmse000755 1 52 5.135 Height bmse000755 1 53 5.704 Height bmse000755 1 54 8.830 Height bmse000755 1 55 14.257 Height bmse000755 1 56 10.209 Height bmse000755 1 57 5.653 Height bmse000755 1 58 5.499 Height bmse000755 1 59 6.074 Height bmse000755 1 60 1.525 Height bmse000755 1 61 3.121 Height bmse000755 1 62 4.964 Height bmse000755 1 63 3.066 Height bmse000755 1 64 3.862 Height bmse000755 1 65 5.784 Height bmse000755 1 66 2.225 Height bmse000755 1 67 3.030 Height bmse000755 1 68 4.529 Height bmse000755 1 69 4.224 Height bmse000755 1 70 6.184 Height bmse000755 1 71 4.324 Height bmse000755 1 72 4.189 Height bmse000755 1 73 6.528 Height bmse000755 1 74 7.350 Height bmse000755 1 75 5.331 Height bmse000755 1 76 7.694 Height bmse000755 1 77 9.297 Height bmse000755 1 78 7.777 Height bmse000755 1 79 7.921 Height bmse000755 1 80 7.016 Height bmse000755 1 81 7.601 Height bmse000755 1 82 7.604 Height bmse000755 1 83 5.154 Height bmse000755 1 84 4.857 Height bmse000755 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 7.382 bmse000755 1 2 1 7.367 bmse000755 1 3 1 7.352 bmse000755 1 4 1 7.337 bmse000755 1 5 1 7.322 bmse000755 1 6 1 7.254 bmse000755 1 7 1 7.239 bmse000755 1 8 1 7.225 bmse000755 1 9 1 3.742 bmse000755 1 10 1 3.732 bmse000755 1 11 1 3.720 bmse000755 1 12 1 3.710 bmse000755 1 13 1 3.226 bmse000755 1 14 1 3.211 bmse000755 1 15 1 3.200 bmse000755 1 16 1 3.180 bmse000755 1 17 1 2.824 bmse000755 1 18 1 2.808 bmse000755 1 19 1 2.793 bmse000755 1 20 1 2.787 bmse000755 1 21 1 2.778 bmse000755 1 22 1 2.772 bmse000755 1 23 1 2.756 bmse000755 1 24 1 2.673 bmse000755 1 25 1 2.660 bmse000755 1 26 1 2.652 bmse000755 1 27 1 2.641 bmse000755 1 28 1 2.629 bmse000755 1 29 1 2.618 bmse000755 1 30 1 2.607 bmse000755 1 31 1 2.582 bmse000755 1 32 1 2.575 bmse000755 1 33 1 2.563 bmse000755 1 34 1 2.555 bmse000755 1 35 1 2.500 bmse000755 1 36 1 2.492 bmse000755 1 37 1 2.481 bmse000755 1 38 1 2.476 bmse000755 1 39 1 2.471 bmse000755 1 40 1 2.455 bmse000755 1 41 1 2.182 bmse000755 1 42 1 2.167 bmse000755 1 43 1 2.160 bmse000755 1 44 1 2.154 bmse000755 1 45 1 2.148 bmse000755 1 46 1 2.138 bmse000755 1 47 1 2.021 bmse000755 1 48 1 2.013 bmse000755 1 49 1 2.006 bmse000755 1 50 1 2.000 bmse000755 1 51 1 1.963 bmse000755 1 52 1 1.788 bmse000755 1 53 1 1.763 bmse000755 1 54 1 1.654 bmse000755 1 55 1 1.629 bmse000755 1 56 1 1.605 bmse000755 1 57 1 1.581 bmse000755 1 58 1 1.352 bmse000755 1 59 1 1.328 bmse000755 1 60 1 1.247 bmse000755 1 61 1 1.227 bmse000755 1 62 1 1.221 bmse000755 1 63 1 1.215 bmse000755 1 64 1 1.202 bmse000755 1 65 1 1.195 bmse000755 1 66 1 1.170 bmse000755 1 67 1 1.120 bmse000755 1 68 1 1.113 bmse000755 1 69 1 1.094 bmse000755 1 70 1 1.088 bmse000755 1 71 1 1.062 bmse000755 1 72 1 1.054 bmse000755 1 73 1 1.033 bmse000755 1 74 1 1.029 bmse000755 1 75 1 1.020 bmse000755 1 76 1 1.015 bmse000755 1 77 1 1.008 bmse000755 1 78 1 1.002 bmse000755 1 79 1 0.990 bmse000755 1 80 1 0.982 bmse000755 1 81 1 0.975 bmse000755 1 82 1 0.969 bmse000755 1 83 1 0.950 bmse000755 1 84 1 0.944 bmse000755 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 bmse000755 _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 bmse000755 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 bmse000755 2 2 $software_2 bmse000755 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000755 2 2 bmse000755 2 3 bmse000755 2 4 bmse000755 2 5 bmse000755 2 6 bmse000755 2 7 bmse000755 2 8 bmse000755 2 9 bmse000755 2 10 bmse000755 2 11 bmse000755 2 12 bmse000755 2 13 bmse000755 2 14 bmse000755 2 15 bmse000755 2 16 bmse000755 2 17 bmse000755 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 1 143.28 bmse000755 2 2 1 128.159 bmse000755 2 3 1 126.673 bmse000755 2 4 1 125.743 bmse000755 2 5 1 77.613 bmse000755 2 6 1 53.841 bmse000755 2 7 1 53.736 bmse000755 2 8 1 52.141 bmse000755 2 9 1 49.154 bmse000755 2 10 1 34.788 bmse000755 2 11 1 27.1 bmse000755 2 12 1 26.718 bmse000755 2 13 1 26.479 bmse000755 2 14 1 26.392 bmse000755 2 15 1 26.226 bmse000755 2 16 1 23.337 bmse000755 2 17 1 23.303 bmse000755 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 1 143.28 1 1 1 1 C17 bmse000755 2 2 1 128.159 1 1 1 1 C9 bmse000755 2 2 1 128.159 1 1 1 1 C10 bmse000755 2 2 1 128.159 1 1 1 1 C3 bmse000755 2 2 1 128.159 1 1 1 1 C4 bmse000755 2 2 1 128.159 1 1 1 1 C1 bmse000755 2 3 1 126.673 1 1 1 1 C9 bmse000755 2 3 1 126.673 1 1 1 1 C10 bmse000755 2 3 1 126.673 1 1 1 1 C3 bmse000755 2 3 1 126.673 1 1 1 1 C4 bmse000755 2 3 1 126.673 1 1 1 1 C1 bmse000755 2 4 1 125.743 1 1 1 1 C9 bmse000755 2 4 1 125.743 1 1 1 1 C10 bmse000755 2 4 1 125.743 1 1 1 1 C3 bmse000755 2 4 1 125.743 1 1 1 1 C4 bmse000755 2 4 1 125.743 1 1 1 1 C1 bmse000755 2 5 1 77.613 1 1 1 1 C19 bmse000755 2 6 1 53.841 1 1 1 1 C14 bmse000755 2 6 1 53.841 1 1 1 1 C15 bmse000755 2 7 1 53.736 1 1 1 1 C14 bmse000755 2 7 1 53.736 1 1 1 1 C15 bmse000755 2 8 1 52.141 1 1 1 1 C16 bmse000755 2 9 1 49.154 1 1 1 1 C18 bmse000755 2 10 1 34.788 1 1 1 1 C13 bmse000755 2 11 1 27.1 1 1 1 1 C2 bmse000755 2 11 1 27.1 1 1 1 1 C7 bmse000755 2 11 1 27.1 1 1 1 1 C8 bmse000755 2 11 1 27.1 1 1 1 1 C11 bmse000755 2 11 1 27.1 1 1 1 1 C12 bmse000755 2 11 1 27.1 1 1 1 1 C5 bmse000755 2 11 1 27.1 1 1 1 1 C6 bmse000755 2 12 1 26.718 1 1 1 1 C2 bmse000755 2 12 1 26.718 1 1 1 1 C7 bmse000755 2 12 1 26.718 1 1 1 1 C8 bmse000755 2 12 1 26.718 1 1 1 1 C11 bmse000755 2 12 1 26.718 1 1 1 1 C12 bmse000755 2 12 1 26.718 1 1 1 1 C5 bmse000755 2 12 1 26.718 1 1 1 1 C6 bmse000755 2 13 1 26.479 1 1 1 1 C2 bmse000755 2 13 1 26.479 1 1 1 1 C7 bmse000755 2 13 1 26.479 1 1 1 1 C8 bmse000755 2 13 1 26.479 1 1 1 1 C11 bmse000755 2 13 1 26.479 1 1 1 1 C12 bmse000755 2 13 1 26.479 1 1 1 1 C5 bmse000755 2 13 1 26.479 1 1 1 1 C6 bmse000755 2 14 1 26.392 1 1 1 1 C2 bmse000755 2 14 1 26.392 1 1 1 1 C7 bmse000755 2 14 1 26.392 1 1 1 1 C8 bmse000755 2 14 1 26.392 1 1 1 1 C11 bmse000755 2 14 1 26.392 1 1 1 1 C12 bmse000755 2 14 1 26.392 1 1 1 1 C5 bmse000755 2 14 1 26.392 1 1 1 1 C6 bmse000755 2 15 1 26.226 1 1 1 1 C2 bmse000755 2 15 1 26.226 1 1 1 1 C7 bmse000755 2 15 1 26.226 1 1 1 1 C8 bmse000755 2 15 1 26.226 1 1 1 1 C11 bmse000755 2 15 1 26.226 1 1 1 1 C12 bmse000755 2 15 1 26.226 1 1 1 1 C5 bmse000755 2 15 1 26.226 1 1 1 1 C6 bmse000755 2 16 1 23.337 1 1 1 1 C2 bmse000755 2 16 1 23.337 1 1 1 1 C7 bmse000755 2 16 1 23.337 1 1 1 1 C8 bmse000755 2 16 1 23.337 1 1 1 1 C11 bmse000755 2 16 1 23.337 1 1 1 1 C12 bmse000755 2 16 1 23.337 1 1 1 1 C5 bmse000755 2 16 1 23.337 1 1 1 1 C6 bmse000755 2 17 1 23.303 1 1 1 1 C2 bmse000755 2 17 1 23.303 1 1 1 1 C7 bmse000755 2 17 1 23.303 1 1 1 1 C8 bmse000755 2 17 1 23.303 1 1 1 1 C11 bmse000755 2 17 1 23.303 1 1 1 1 C12 bmse000755 2 17 1 23.303 1 1 1 1 C5 bmse000755 2 17 1 23.303 1 1 1 1 C6 bmse000755 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000755 2 2 bmse000755 2 3 bmse000755 2 4 bmse000755 2 5 bmse000755 2 6 bmse000755 2 7 bmse000755 2 8 bmse000755 2 9 bmse000755 2 10 bmse000755 2 11 bmse000755 2 12 bmse000755 2 13 bmse000755 2 14 bmse000755 2 15 bmse000755 2 16 bmse000755 2 17 bmse000755 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 13.000 Height bmse000755 2 2 32.264 Height bmse000755 2 3 19.319 Height bmse000755 2 4 33.803 Height bmse000755 2 5 22.327 Height bmse000755 2 6 14.783 Height bmse000755 2 7 18.597 Height bmse000755 2 8 16.588 Height bmse000755 2 9 22.743 Height bmse000755 2 10 18.304 Height bmse000755 2 11 17.753 Height bmse000755 2 12 19.014 Height bmse000755 2 13 19.445 Height bmse000755 2 14 19.380 Height bmse000755 2 15 19.258 Height bmse000755 2 16 19.948 Height bmse000755 2 17 18.851 Height bmse000755 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 1 143.302 bmse000755 2 2 1 128.179 bmse000755 2 3 1 126.694 bmse000755 2 4 1 125.759 bmse000755 2 5 1 77.634 bmse000755 2 6 1 53.851 bmse000755 2 7 1 53.756 bmse000755 2 8 1 52.155 bmse000755 2 9 1 49.173 bmse000755 2 10 1 34.807 bmse000755 2 11 1 27.119 bmse000755 2 12 1 26.733 bmse000755 2 13 1 26.495 bmse000755 2 14 1 26.410 bmse000755 2 15 1 26.243 bmse000755 2 16 1 23.348 bmse000755 2 17 1 23.319 bmse000755 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 bmse000755 _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 bmse000755 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 bmse000755 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000755 3 2 bmse000755 3 3 bmse000755 3 4 bmse000755 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 1 128.158 bmse000755 3 2 1 126.671 bmse000755 3 3 1 125.743 bmse000755 3 4 1 49.154 bmse000755 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 1 128.158 1 1 1 1 C9 bmse000755 3 1 1 128.158 1 1 1 1 C10 bmse000755 3 1 1 128.158 1 1 1 1 C3 bmse000755 3 1 1 128.158 1 1 1 1 C4 bmse000755 3 1 1 128.158 1 1 1 1 C1 bmse000755 3 2 1 126.671 1 1 1 1 C9 bmse000755 3 2 1 126.671 1 1 1 1 C10 bmse000755 3 2 1 126.671 1 1 1 1 C3 bmse000755 3 2 1 126.671 1 1 1 1 C4 bmse000755 3 2 1 126.671 1 1 1 1 C1 bmse000755 3 3 1 125.743 1 1 1 1 C9 bmse000755 3 3 1 125.743 1 1 1 1 C10 bmse000755 3 3 1 125.743 1 1 1 1 C3 bmse000755 3 3 1 125.743 1 1 1 1 C4 bmse000755 3 3 1 125.743 1 1 1 1 C1 bmse000755 3 4 1 49.154 1 1 1 1 C18 bmse000755 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 bmse000755 _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 bmse000755 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 bmse000755 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000755 4 2 bmse000755 4 3 bmse000755 4 4 bmse000755 4 5 bmse000755 4 6 bmse000755 4 7 bmse000755 4 8 bmse000755 4 9 bmse000755 4 10 bmse000755 4 11 bmse000755 4 12 bmse000755 4 13 bmse000755 4 14 bmse000755 4 15 bmse000755 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 1 128.153 positive bmse000755 4 2 1 126.666 positive bmse000755 4 3 1 125.738 positive bmse000755 4 4 1 53.836 negative bmse000755 4 5 1 53.731 negative bmse000755 4 6 1 52.136 negative bmse000755 4 7 1 49.148 positive bmse000755 4 8 1 34.782 negative bmse000755 4 9 1 27.096 negative bmse000755 4 10 1 26.711 negative bmse000755 4 11 1 26.473 negative bmse000755 4 12 1 26.387 negative bmse000755 4 13 1 26.222 negative bmse000755 4 14 1 23.329 negative bmse000755 4 15 1 23.298 negative bmse000755 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 1 128.153 1 1 1 1 C9 bmse000755 4 1 1 128.153 1 1 1 1 C10 bmse000755 4 1 1 128.153 1 1 1 1 C3 bmse000755 4 1 1 128.153 1 1 1 1 C4 bmse000755 4 1 1 128.153 1 1 1 1 C1 bmse000755 4 2 1 126.666 1 1 1 1 C9 bmse000755 4 2 1 126.666 1 1 1 1 C10 bmse000755 4 2 1 126.666 1 1 1 1 C3 bmse000755 4 2 1 126.666 1 1 1 1 C4 bmse000755 4 2 1 126.666 1 1 1 1 C1 bmse000755 4 3 1 125.738 1 1 1 1 C9 bmse000755 4 3 1 125.738 1 1 1 1 C10 bmse000755 4 3 1 125.738 1 1 1 1 C3 bmse000755 4 3 1 125.738 1 1 1 1 C4 bmse000755 4 3 1 125.738 1 1 1 1 C1 bmse000755 4 4 1 53.836 1 1 1 1 C14 bmse000755 4 4 1 53.836 1 1 1 1 C15 bmse000755 4 5 1 53.731 1 1 1 1 C14 bmse000755 4 5 1 53.731 1 1 1 1 C15 bmse000755 4 6 1 52.136 1 1 1 1 C16 bmse000755 4 7 1 49.148 1 1 1 1 C18 bmse000755 4 8 1 34.782 1 1 1 1 C13 bmse000755 4 9 1 27.096 1 1 1 1 C2 bmse000755 4 9 1 27.096 1 1 1 1 C7 bmse000755 4 9 1 27.096 1 1 1 1 C8 bmse000755 4 9 1 27.096 1 1 1 1 C11 bmse000755 4 9 1 27.096 1 1 1 1 C12 bmse000755 4 9 1 27.096 1 1 1 1 C5 bmse000755 4 9 1 27.096 1 1 1 1 C6 bmse000755 4 10 1 26.711 1 1 1 1 C2 bmse000755 4 10 1 26.711 1 1 1 1 C7 bmse000755 4 10 1 26.711 1 1 1 1 C8 bmse000755 4 10 1 26.711 1 1 1 1 C11 bmse000755 4 10 1 26.711 1 1 1 1 C12 bmse000755 4 10 1 26.711 1 1 1 1 C5 bmse000755 4 10 1 26.711 1 1 1 1 C6 bmse000755 4 11 1 26.473 1 1 1 1 C2 bmse000755 4 11 1 26.473 1 1 1 1 C7 bmse000755 4 11 1 26.473 1 1 1 1 C8 bmse000755 4 11 1 26.473 1 1 1 1 C11 bmse000755 4 11 1 26.473 1 1 1 1 C12 bmse000755 4 11 1 26.473 1 1 1 1 C5 bmse000755 4 11 1 26.473 1 1 1 1 C6 bmse000755 4 12 1 26.387 1 1 1 1 C2 bmse000755 4 12 1 26.387 1 1 1 1 C7 bmse000755 4 12 1 26.387 1 1 1 1 C8 bmse000755 4 12 1 26.387 1 1 1 1 C11 bmse000755 4 12 1 26.387 1 1 1 1 C12 bmse000755 4 12 1 26.387 1 1 1 1 C5 bmse000755 4 12 1 26.387 1 1 1 1 C6 bmse000755 4 13 1 26.222 1 1 1 1 C2 bmse000755 4 13 1 26.222 1 1 1 1 C7 bmse000755 4 13 1 26.222 1 1 1 1 C8 bmse000755 4 13 1 26.222 1 1 1 1 C11 bmse000755 4 13 1 26.222 1 1 1 1 C12 bmse000755 4 13 1 26.222 1 1 1 1 C5 bmse000755 4 13 1 26.222 1 1 1 1 C6 bmse000755 4 14 1 23.329 1 1 1 1 C2 bmse000755 4 14 1 23.329 1 1 1 1 C7 bmse000755 4 14 1 23.329 1 1 1 1 C8 bmse000755 4 14 1 23.329 1 1 1 1 C11 bmse000755 4 14 1 23.329 1 1 1 1 C12 bmse000755 4 14 1 23.329 1 1 1 1 C5 bmse000755 4 14 1 23.329 1 1 1 1 C6 bmse000755 4 15 1 23.298 1 1 1 1 C2 bmse000755 4 15 1 23.298 1 1 1 1 C7 bmse000755 4 15 1 23.298 1 1 1 1 C8 bmse000755 4 15 1 23.298 1 1 1 1 C11 bmse000755 4 15 1 23.298 1 1 1 1 C12 bmse000755 4 15 1 23.298 1 1 1 1 C5 bmse000755 4 15 1 23.298 1 1 1 1 C6 bmse000755 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 bmse000755 _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 bmse000755 5 2 C 13 'Full C' 18854.049891114 bmse000755 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 bmse000755 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000755 5 2 bmse000755 5 3 bmse000755 5 4 bmse000755 5 5 bmse000755 5 6 bmse000755 5 7 bmse000755 5 8 bmse000755 5 9 bmse000755 5 10 bmse000755 5 11 bmse000755 5 12 bmse000755 5 13 bmse000755 5 14 bmse000755 5 15 bmse000755 5 16 bmse000755 5 17 bmse000755 5 18 bmse000755 5 19 bmse000755 5 20 bmse000755 5 21 bmse000755 5 22 bmse000755 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 7.338 1JCH bmse000755 5 1 2 128.043 1JCH bmse000755 5 2 1 7.238 1JCH bmse000755 5 2 2 126.579 1JCH bmse000755 5 3 1 7.361 1JCH bmse000755 5 3 2 125.624 1JCH bmse000755 5 4 1 2.767 1JCH bmse000755 5 4 2 53.868 1JCH bmse000755 5 5 1 3.729 1JCH bmse000755 5 5 2 53.737 1JCH bmse000755 5 6 1 2.646 1JCH bmse000755 5 6 2 53.657 1JCH bmse000755 5 7 1 2.616 1JCH bmse000755 5 7 2 52.185 1JCH bmse000755 5 8 1 3.194 1JCH bmse000755 5 8 2 52.14 1JCH bmse000755 5 9 1 1.624 1JCH bmse000755 5 9 2 49.072 1JCH bmse000755 5 10 1 2.581 1JCH bmse000755 5 10 2 34.783 1JCH bmse000755 5 11 1 2.461 1JCH bmse000755 5 11 2 34.832 1JCH bmse000755 5 12 1 1.338 1JCH bmse000755 5 12 2 27.107 1JCH bmse000755 5 13 1 1.977 1JCH bmse000755 5 13 2 26.655 1JCH bmse000755 5 14 1 1.028 1JCH bmse000755 5 14 2 26.487 1JCH bmse000755 5 15 1 1.779 1JCH bmse000755 5 15 2 26.378 1JCH bmse000755 5 16 1 1.641 1JCH bmse000755 5 16 2 26.436 1JCH bmse000755 5 17 1 1.211 1JCH bmse000755 5 17 2 26.366 1JCH bmse000755 5 18 1 1.59 1JCH bmse000755 5 18 2 26.167 1JCH bmse000755 5 19 1 2.16 1JCH bmse000755 5 19 2 23.313 1JCH bmse000755 5 20 1 1.999 1JCH bmse000755 5 20 2 23.313 1JCH bmse000755 5 21 1 7.247 1JCH bmse000755 5 21 2 128.046 1JCH bmse000755 5 22 1 7.335 1JCH bmse000755 5 22 2 126.6 1JCH bmse000755 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 7.338 1 1 1 1 H35 bmse000755 5 1 1 7.338 1 1 1 1 H36 bmse000755 5 1 1 7.338 1 1 1 1 H25 bmse000755 5 1 1 7.338 1 1 1 1 H26 bmse000755 5 1 1 7.338 1 1 1 1 H22 bmse000755 5 1 2 128.043 1 1 1 1 C9 bmse000755 5 1 2 128.043 1 1 1 1 C10 bmse000755 5 1 2 128.043 1 1 1 1 C3 bmse000755 5 1 2 128.043 1 1 1 1 C4 bmse000755 5 1 2 128.043 1 1 1 1 C1 bmse000755 5 2 1 7.238 1 1 1 1 H35 bmse000755 5 2 1 7.238 1 1 1 1 H36 bmse000755 5 2 1 7.238 1 1 1 1 H25 bmse000755 5 2 1 7.238 1 1 1 1 H26 bmse000755 5 2 1 7.238 1 1 1 1 H22 bmse000755 5 2 2 126.579 1 1 1 1 C9 bmse000755 5 2 2 126.579 1 1 1 1 C10 bmse000755 5 2 2 126.579 1 1 1 1 C3 bmse000755 5 2 2 126.579 1 1 1 1 C4 bmse000755 5 2 2 126.579 1 1 1 1 C1 bmse000755 5 3 1 7.361 1 1 1 1 H35 bmse000755 5 3 1 7.361 1 1 1 1 H36 bmse000755 5 3 1 7.361 1 1 1 1 H25 bmse000755 5 3 1 7.361 1 1 1 1 H26 bmse000755 5 3 1 7.361 1 1 1 1 H22 bmse000755 5 3 2 125.624 1 1 1 1 C9 bmse000755 5 3 2 125.624 1 1 1 1 C10 bmse000755 5 3 2 125.624 1 1 1 1 C3 bmse000755 5 3 2 125.624 1 1 1 1 C4 bmse000755 5 3 2 125.624 1 1 1 1 C1 bmse000755 5 4 1 2.767 1 1 1 1 H43 bmse000755 5 4 1 2.767 1 1 1 1 H44 bmse000755 5 4 1 2.767 1 1 1 1 H45 bmse000755 5 4 1 2.767 1 1 1 1 H46 bmse000755 5 4 2 53.868 1 1 1 1 C14 bmse000755 5 4 2 53.868 1 1 1 1 C15 bmse000755 5 5 1 3.729 1 1 1 1 H43 bmse000755 5 5 1 3.729 1 1 1 1 H44 bmse000755 5 5 1 3.729 1 1 1 1 H45 bmse000755 5 5 1 3.729 1 1 1 1 H46 bmse000755 5 5 2 53.737 1 1 1 1 C14 bmse000755 5 5 2 53.737 1 1 1 1 C15 bmse000755 5 6 1 2.646 1 1 1 1 H43 bmse000755 5 6 1 2.646 1 1 1 1 H44 bmse000755 5 6 1 2.646 1 1 1 1 H45 bmse000755 5 6 1 2.646 1 1 1 1 H46 bmse000755 5 6 2 53.657 1 1 1 1 C14 bmse000755 5 6 2 53.657 1 1 1 1 C15 bmse000755 5 7 1 2.616 1 1 1 1 H47 bmse000755 5 7 1 2.616 1 1 1 1 H48 bmse000755 5 7 2 52.185 1 1 1 1 C16 bmse000755 5 8 1 3.194 1 1 1 1 H47 bmse000755 5 8 1 3.194 1 1 1 1 H48 bmse000755 5 8 2 52.14 1 1 1 1 C16 bmse000755 5 9 1 1.624 1 1 1 1 H49 bmse000755 5 9 2 49.072 1 1 1 1 C18 bmse000755 5 10 1 2.581 1 1 1 1 H41 bmse000755 5 10 1 2.581 1 1 1 1 H42 bmse000755 5 10 2 34.783 1 1 1 1 C13 bmse000755 5 11 1 2.461 1 1 1 1 H41 bmse000755 5 11 1 2.461 1 1 1 1 H42 bmse000755 5 11 2 34.832 1 1 1 1 C13 bmse000755 5 12 1 1.338 1 1 1 1 H37 bmse000755 5 12 1 1.338 1 1 1 1 H38 bmse000755 5 12 1 1.338 1 1 1 1 H39 bmse000755 5 12 1 1.338 1 1 1 1 H40 bmse000755 5 12 1 1.338 1 1 1 1 H27 bmse000755 5 12 1 1.338 1 1 1 1 H28 bmse000755 5 12 1 1.338 1 1 1 1 H29 bmse000755 5 12 1 1.338 1 1 1 1 H30 bmse000755 5 12 1 1.338 1 1 1 1 H23 bmse000755 5 12 1 1.338 1 1 1 1 H24 bmse000755 5 12 1 1.338 1 1 1 1 H31 bmse000755 5 12 1 1.338 1 1 1 1 H32 bmse000755 5 12 1 1.338 1 1 1 1 H33 bmse000755 5 12 1 1.338 1 1 1 1 H34 bmse000755 5 12 2 27.107 1 1 1 1 C2 bmse000755 5 12 2 27.107 1 1 1 1 C7 bmse000755 5 12 2 27.107 1 1 1 1 C8 bmse000755 5 12 2 27.107 1 1 1 1 C11 bmse000755 5 12 2 27.107 1 1 1 1 C12 bmse000755 5 12 2 27.107 1 1 1 1 C5 bmse000755 5 12 2 27.107 1 1 1 1 C6 bmse000755 5 13 1 1.977 1 1 1 1 H37 bmse000755 5 13 1 1.977 1 1 1 1 H38 bmse000755 5 13 1 1.977 1 1 1 1 H39 bmse000755 5 13 1 1.977 1 1 1 1 H40 bmse000755 5 13 1 1.977 1 1 1 1 H27 bmse000755 5 13 1 1.977 1 1 1 1 H28 bmse000755 5 13 1 1.977 1 1 1 1 H29 bmse000755 5 13 1 1.977 1 1 1 1 H30 bmse000755 5 13 1 1.977 1 1 1 1 H23 bmse000755 5 13 1 1.977 1 1 1 1 H24 bmse000755 5 13 1 1.977 1 1 1 1 H31 bmse000755 5 13 1 1.977 1 1 1 1 H32 bmse000755 5 13 1 1.977 1 1 1 1 H33 bmse000755 5 13 1 1.977 1 1 1 1 H34 bmse000755 5 13 2 26.655 1 1 1 1 C2 bmse000755 5 13 2 26.655 1 1 1 1 C7 bmse000755 5 13 2 26.655 1 1 1 1 C8 bmse000755 5 13 2 26.655 1 1 1 1 C11 bmse000755 5 13 2 26.655 1 1 1 1 C12 bmse000755 5 13 2 26.655 1 1 1 1 C5 bmse000755 5 13 2 26.655 1 1 1 1 C6 bmse000755 5 14 1 1.028 1 1 1 1 H37 bmse000755 5 14 1 1.028 1 1 1 1 H38 bmse000755 5 14 1 1.028 1 1 1 1 H39 bmse000755 5 14 1 1.028 1 1 1 1 H40 bmse000755 5 14 1 1.028 1 1 1 1 H27 bmse000755 5 14 1 1.028 1 1 1 1 H28 bmse000755 5 14 1 1.028 1 1 1 1 H29 bmse000755 5 14 1 1.028 1 1 1 1 H30 bmse000755 5 14 1 1.028 1 1 1 1 H23 bmse000755 5 14 1 1.028 1 1 1 1 H24 bmse000755 5 14 1 1.028 1 1 1 1 H31 bmse000755 5 14 1 1.028 1 1 1 1 H32 bmse000755 5 14 1 1.028 1 1 1 1 H33 bmse000755 5 14 1 1.028 1 1 1 1 H34 bmse000755 5 14 2 26.487 1 1 1 1 C2 bmse000755 5 14 2 26.487 1 1 1 1 C7 bmse000755 5 14 2 26.487 1 1 1 1 C8 bmse000755 5 14 2 26.487 1 1 1 1 C11 bmse000755 5 14 2 26.487 1 1 1 1 C12 bmse000755 5 14 2 26.487 1 1 1 1 C5 bmse000755 5 14 2 26.487 1 1 1 1 C6 bmse000755 5 15 1 1.779 1 1 1 1 H37 bmse000755 5 15 1 1.779 1 1 1 1 H38 bmse000755 5 15 1 1.779 1 1 1 1 H39 bmse000755 5 15 1 1.779 1 1 1 1 H40 bmse000755 5 15 1 1.779 1 1 1 1 H27 bmse000755 5 15 1 1.779 1 1 1 1 H28 bmse000755 5 15 1 1.779 1 1 1 1 H29 bmse000755 5 15 1 1.779 1 1 1 1 H30 bmse000755 5 15 1 1.779 1 1 1 1 H23 bmse000755 5 15 1 1.779 1 1 1 1 H24 bmse000755 5 15 1 1.779 1 1 1 1 H31 bmse000755 5 15 1 1.779 1 1 1 1 H32 bmse000755 5 15 1 1.779 1 1 1 1 H33 bmse000755 5 15 1 1.779 1 1 1 1 H34 bmse000755 5 15 2 26.378 1 1 1 1 C2 bmse000755 5 15 2 26.378 1 1 1 1 C7 bmse000755 5 15 2 26.378 1 1 1 1 C8 bmse000755 5 15 2 26.378 1 1 1 1 C11 bmse000755 5 15 2 26.378 1 1 1 1 C12 bmse000755 5 15 2 26.378 1 1 1 1 C5 bmse000755 5 15 2 26.378 1 1 1 1 C6 bmse000755 5 16 1 1.641 1 1 1 1 H37 bmse000755 5 16 1 1.641 1 1 1 1 H38 bmse000755 5 16 1 1.641 1 1 1 1 H39 bmse000755 5 16 1 1.641 1 1 1 1 H40 bmse000755 5 16 1 1.641 1 1 1 1 H27 bmse000755 5 16 1 1.641 1 1 1 1 H28 bmse000755 5 16 1 1.641 1 1 1 1 H29 bmse000755 5 16 1 1.641 1 1 1 1 H30 bmse000755 5 16 1 1.641 1 1 1 1 H23 bmse000755 5 16 1 1.641 1 1 1 1 H24 bmse000755 5 16 1 1.641 1 1 1 1 H31 bmse000755 5 16 1 1.641 1 1 1 1 H32 bmse000755 5 16 1 1.641 1 1 1 1 H33 bmse000755 5 16 1 1.641 1 1 1 1 H34 bmse000755 5 16 2 26.436 1 1 1 1 C2 bmse000755 5 16 2 26.436 1 1 1 1 C7 bmse000755 5 16 2 26.436 1 1 1 1 C8 bmse000755 5 16 2 26.436 1 1 1 1 C11 bmse000755 5 16 2 26.436 1 1 1 1 C12 bmse000755 5 16 2 26.436 1 1 1 1 C5 bmse000755 5 16 2 26.436 1 1 1 1 C6 bmse000755 5 17 1 1.211 1 1 1 1 H37 bmse000755 5 17 1 1.211 1 1 1 1 H38 bmse000755 5 17 1 1.211 1 1 1 1 H39 bmse000755 5 17 1 1.211 1 1 1 1 H40 bmse000755 5 17 1 1.211 1 1 1 1 H27 bmse000755 5 17 1 1.211 1 1 1 1 H28 bmse000755 5 17 1 1.211 1 1 1 1 H29 bmse000755 5 17 1 1.211 1 1 1 1 H30 bmse000755 5 17 1 1.211 1 1 1 1 H23 bmse000755 5 17 1 1.211 1 1 1 1 H24 bmse000755 5 17 1 1.211 1 1 1 1 H31 bmse000755 5 17 1 1.211 1 1 1 1 H32 bmse000755 5 17 1 1.211 1 1 1 1 H33 bmse000755 5 17 1 1.211 1 1 1 1 H34 bmse000755 5 17 2 26.366 1 1 1 1 C2 bmse000755 5 17 2 26.366 1 1 1 1 C7 bmse000755 5 17 2 26.366 1 1 1 1 C8 bmse000755 5 17 2 26.366 1 1 1 1 C11 bmse000755 5 17 2 26.366 1 1 1 1 C12 bmse000755 5 17 2 26.366 1 1 1 1 C5 bmse000755 5 17 2 26.366 1 1 1 1 C6 bmse000755 5 18 1 1.59 1 1 1 1 H37 bmse000755 5 18 1 1.59 1 1 1 1 H38 bmse000755 5 18 1 1.59 1 1 1 1 H39 bmse000755 5 18 1 1.59 1 1 1 1 H40 bmse000755 5 18 1 1.59 1 1 1 1 H27 bmse000755 5 18 1 1.59 1 1 1 1 H28 bmse000755 5 18 1 1.59 1 1 1 1 H29 bmse000755 5 18 1 1.59 1 1 1 1 H30 bmse000755 5 18 1 1.59 1 1 1 1 H23 bmse000755 5 18 1 1.59 1 1 1 1 H24 bmse000755 5 18 1 1.59 1 1 1 1 H31 bmse000755 5 18 1 1.59 1 1 1 1 H32 bmse000755 5 18 1 1.59 1 1 1 1 H33 bmse000755 5 18 1 1.59 1 1 1 1 H34 bmse000755 5 18 2 26.167 1 1 1 1 C2 bmse000755 5 18 2 26.167 1 1 1 1 C7 bmse000755 5 18 2 26.167 1 1 1 1 C8 bmse000755 5 18 2 26.167 1 1 1 1 C11 bmse000755 5 18 2 26.167 1 1 1 1 C12 bmse000755 5 18 2 26.167 1 1 1 1 C5 bmse000755 5 18 2 26.167 1 1 1 1 C6 bmse000755 5 19 1 2.16 1 1 1 1 H37 bmse000755 5 19 1 2.16 1 1 1 1 H38 bmse000755 5 19 1 2.16 1 1 1 1 H39 bmse000755 5 19 1 2.16 1 1 1 1 H40 bmse000755 5 19 1 2.16 1 1 1 1 H27 bmse000755 5 19 1 2.16 1 1 1 1 H28 bmse000755 5 19 1 2.16 1 1 1 1 H29 bmse000755 5 19 1 2.16 1 1 1 1 H30 bmse000755 5 19 1 2.16 1 1 1 1 H23 bmse000755 5 19 1 2.16 1 1 1 1 H24 bmse000755 5 19 1 2.16 1 1 1 1 H31 bmse000755 5 19 1 2.16 1 1 1 1 H32 bmse000755 5 19 1 2.16 1 1 1 1 H33 bmse000755 5 19 1 2.16 1 1 1 1 H34 bmse000755 5 19 2 23.313 1 1 1 1 C2 bmse000755 5 19 2 23.313 1 1 1 1 C7 bmse000755 5 19 2 23.313 1 1 1 1 C8 bmse000755 5 19 2 23.313 1 1 1 1 C11 bmse000755 5 19 2 23.313 1 1 1 1 C12 bmse000755 5 19 2 23.313 1 1 1 1 C5 bmse000755 5 19 2 23.313 1 1 1 1 C6 bmse000755 5 20 1 1.999 1 1 1 1 H37 bmse000755 5 20 1 1.999 1 1 1 1 H38 bmse000755 5 20 1 1.999 1 1 1 1 H39 bmse000755 5 20 1 1.999 1 1 1 1 H40 bmse000755 5 20 1 1.999 1 1 1 1 H27 bmse000755 5 20 1 1.999 1 1 1 1 H28 bmse000755 5 20 1 1.999 1 1 1 1 H29 bmse000755 5 20 1 1.999 1 1 1 1 H30 bmse000755 5 20 1 1.999 1 1 1 1 H23 bmse000755 5 20 1 1.999 1 1 1 1 H24 bmse000755 5 20 1 1.999 1 1 1 1 H31 bmse000755 5 20 1 1.999 1 1 1 1 H32 bmse000755 5 20 1 1.999 1 1 1 1 H33 bmse000755 5 20 1 1.999 1 1 1 1 H34 bmse000755 5 20 2 23.313 1 1 1 1 C2 bmse000755 5 20 2 23.313 1 1 1 1 C7 bmse000755 5 20 2 23.313 1 1 1 1 C8 bmse000755 5 20 2 23.313 1 1 1 1 C11 bmse000755 5 20 2 23.313 1 1 1 1 C12 bmse000755 5 20 2 23.313 1 1 1 1 C5 bmse000755 5 20 2 23.313 1 1 1 1 C6 bmse000755 5 21 1 7.247 1 1 1 1 H37 bmse000755 5 21 1 7.247 1 1 1 1 H38 bmse000755 5 21 1 7.247 1 1 1 1 H39 bmse000755 5 21 1 7.247 1 1 1 1 H40 bmse000755 5 21 1 7.247 1 1 1 1 H27 bmse000755 5 21 1 7.247 1 1 1 1 H28 bmse000755 5 21 1 7.247 1 1 1 1 H29 bmse000755 5 21 1 7.247 1 1 1 1 H30 bmse000755 5 21 1 7.247 1 1 1 1 H23 bmse000755 5 21 1 7.247 1 1 1 1 H24 bmse000755 5 21 1 7.247 1 1 1 1 H31 bmse000755 5 21 1 7.247 1 1 1 1 H32 bmse000755 5 21 1 7.247 1 1 1 1 H33 bmse000755 5 21 1 7.247 1 1 1 1 H34 bmse000755 5 21 2 128.046 1 1 1 1 C2 bmse000755 5 21 2 128.046 1 1 1 1 C7 bmse000755 5 21 2 128.046 1 1 1 1 C8 bmse000755 5 21 2 128.046 1 1 1 1 C11 bmse000755 5 21 2 128.046 1 1 1 1 C12 bmse000755 5 21 2 128.046 1 1 1 1 C5 bmse000755 5 21 2 128.046 1 1 1 1 C6 bmse000755 5 22 1 7.335 1 1 1 1 H37 bmse000755 5 22 1 7.335 1 1 1 1 H38 bmse000755 5 22 1 7.335 1 1 1 1 H39 bmse000755 5 22 1 7.335 1 1 1 1 H40 bmse000755 5 22 1 7.335 1 1 1 1 H27 bmse000755 5 22 1 7.335 1 1 1 1 H28 bmse000755 5 22 1 7.335 1 1 1 1 H29 bmse000755 5 22 1 7.335 1 1 1 1 H30 bmse000755 5 22 1 7.335 1 1 1 1 H23 bmse000755 5 22 1 7.335 1 1 1 1 H24 bmse000755 5 22 1 7.335 1 1 1 1 H31 bmse000755 5 22 1 7.335 1 1 1 1 H32 bmse000755 5 22 1 7.335 1 1 1 1 H33 bmse000755 5 22 1 7.335 1 1 1 1 H34 bmse000755 5 22 2 126.6 1 1 1 1 C2 bmse000755 5 22 2 126.6 1 1 1 1 C7 bmse000755 5 22 2 126.6 1 1 1 1 C8 bmse000755 5 22 2 126.6 1 1 1 1 C11 bmse000755 5 22 2 126.6 1 1 1 1 C12 bmse000755 5 22 2 126.6 1 1 1 1 C5 bmse000755 5 22 2 126.6 1 1 1 1 C6 bmse000755 5 stop_ save_