data_bmse001172 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001172 _Entry.Title ; 13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one ; _Entry.Type 'metabolite/natural product' _Entry.Version_type original _Entry.Submission_date 2016-02-16 _Entry.Accession_date 2016-02-17 _Entry.Last_release_date 2016-02-17 _Entry.Original_release_date 2016-02-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.92 _Entry.Original_NMR_STAR_version 3.1.1.92 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE001172 loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Maria Nesterova M. . . bmse001172 2 Lawrence Clos L. J. II bmse001172 3 Christopher Stancic C. . . bmse001172 4 Mark Anderson M. E. . bmse001172 5 John Markley J. L. . bmse001172 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'National Magnetic Resonance Facility at Madison' NMRFAM bmse001172 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001172 spectral_peak_list 5 bmse001172 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 18 bmse001172 '1H chemical shifts' 22 bmse001172 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2016-02-17 . original BMRB . bmse001172 2 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001172 3 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001172 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001172 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.DOI 10.1093/nar/gkl1031 _Citation.PubMed_ID 17170002 _Citation.Title ; Database resources of the National Center for Biotechnology Information ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic Acids Research' _Citation.Journal_volume 35 _Citation.Journal_issue 'Database issue' _Citation.Journal_ISSN 0305-1048 _Citation.Page_first D1 _Citation.Page_last D2 _Citation.Year 2007 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 David Wheeler D. L. bmse001172 1 2 Tanya Barrett T. . bmse001172 1 3 Dennis Benson D. A. bmse001172 1 4 Stephen Bryant S. H. bmse001172 1 5 Kathi Canese K. . bmse001172 1 6 Vyacheslav Chetvenin V. . bmse001172 1 7 Deanna Church D. M. bmse001172 1 8 Michael DiCuccio M. . bmse001172 1 9 Ron Edgar R. . bmse001172 1 10 Scott Federhen S. . bmse001172 1 11 Lewis Geer L. Y. bmse001172 1 13 Yuri Kapustin Y. . bmse001172 1 14 Oleg Khovayko O. . bmse001172 1 15 David Landsman D. . bmse001172 1 16 David Lipman D. J. bmse001172 1 17 Thomas Madden T. L. bmse001172 1 18 Donna Maglott D. R. bmse001172 1 19 James Ostell J. . bmse001172 1 20 Vadim Miller V. . bmse001172 1 21 Kim Pruitt K. D. bmse001172 1 22 Gregory Schuler G. D. bmse001172 1 23 Edwin Sequeira E. . bmse001172 1 24 Steven Sherry S. T. bmse001172 1 25 Karl Sirotkin K. . bmse001172 1 26 Alexandre Souvorov A. . bmse001172 1 27 Grigory Starchenko G. . bmse001172 1 28 Roman Tatusov R. L. bmse001172 1 29 Tatiana Tatusova T. A. bmse001172 1 30 Lukas Wagner L. . bmse001172 1 31 Eugene Yaschenko E. . bmse001172 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001172 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.DOI 10.1007/s11306-012-0490-9 _Citation.PubMed_ID PMC3651530 _Citation.Title ; NMRbot: Python scripts enable high-throughput data collection on current Bruker BioSpin NMR spectrometers ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Metabolomics _Citation.Journal_name_full Metabolomics _Citation.Journal_volume 9 _Citation.Journal_issue 3 _Citation.Journal_ISSN 1573-3882 _Citation.Page_first 558 _Citation.Page_last 563 _Citation.Year 2013 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Lawrence Clos L. J. II bmse001172 2 2 M Jofre M. F. . bmse001172 2 3 James Ellinger J. J. . bmse001172 2 4 William Westler W. M. . bmse001172 2 5 John Markley J. L. . bmse001172 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001172 _Assembly.ID 1 _Assembly.Name 13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one _Assembly.Number_of_components 1 _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' 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 13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one 1 $entity_1 yes native no no bmse001172 1 stop_ loop_ _Atom.Assembly_atom_ID _Atom.Entity_assembly_ID _Atom.Entity_ID _Atom.Comp_index_ID _Atom.Seq_ID _Atom.Comp_ID _Atom.Atom_ID _Atom.Type_symbol _Atom.Entry_ID _Atom.Assembly_ID 1 1 1 1 1 BMET001172 O19 O bmse001172 1 2 1 1 1 1 BMET001172 C16 C bmse001172 1 3 1 1 1 1 BMET001172 C18 C bmse001172 1 4 1 1 1 1 BMET001172 C15 C bmse001172 1 5 1 1 1 1 BMET001172 C14 C bmse001172 1 6 1 1 1 1 BMET001172 C11 C bmse001172 1 7 1 1 1 1 BMET001172 C8 C bmse001172 1 8 1 1 1 1 BMET001172 C10 C bmse001172 1 9 1 1 1 1 BMET001172 C7 C bmse001172 1 10 1 1 1 1 BMET001172 C17 C bmse001172 1 11 1 1 1 1 BMET001172 C9 C bmse001172 1 12 1 1 1 1 BMET001172 C1 C bmse001172 1 13 1 1 1 1 BMET001172 C13 C bmse001172 1 14 1 1 1 1 BMET001172 C6 C bmse001172 1 15 1 1 1 1 BMET001172 C12 C bmse001172 1 16 1 1 1 1 BMET001172 C5 C bmse001172 1 17 1 1 1 1 BMET001172 C4 C bmse001172 1 18 1 1 1 1 BMET001172 C3 C bmse001172 1 19 1 1 1 1 BMET001172 C2 C bmse001172 1 20 1 1 1 1 BMET001172 H41 H bmse001172 1 21 1 1 1 1 BMET001172 H40 H bmse001172 1 22 1 1 1 1 BMET001172 H39 H bmse001172 1 23 1 1 1 1 BMET001172 H37 H bmse001172 1 24 1 1 1 1 BMET001172 H38 H bmse001172 1 25 1 1 1 1 BMET001172 H31 H bmse001172 1 26 1 1 1 1 BMET001172 H32 H bmse001172 1 27 1 1 1 1 BMET001172 H35 H bmse001172 1 28 1 1 1 1 BMET001172 H36 H bmse001172 1 29 1 1 1 1 BMET001172 H29 H bmse001172 1 30 1 1 1 1 BMET001172 H30 H bmse001172 1 31 1 1 1 1 BMET001172 H33 H bmse001172 1 32 1 1 1 1 BMET001172 H34 H bmse001172 1 33 1 1 1 1 BMET001172 H22 H bmse001172 1 34 1 1 1 1 BMET001172 H20 H bmse001172 1 35 1 1 1 1 BMET001172 H21 H bmse001172 1 36 1 1 1 1 BMET001172 H27 H bmse001172 1 37 1 1 1 1 BMET001172 H28 H bmse001172 1 38 1 1 1 1 BMET001172 H26 H bmse001172 1 39 1 1 1 1 BMET001172 H25 H bmse001172 1 40 1 1 1 1 BMET001172 H24 H bmse001172 1 41 1 1 1 1 BMET001172 H23 H bmse001172 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001172 _Entity.ID 1 _Entity.Name 13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one _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.Nonpolymer_comp_ID BMET001172 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 254.36668 loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 BMET001172 $chem_comp_1 bmse001172 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 bmse001172 _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.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 na 'multiple natural sources' yes na na na na na bmse001172 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 bmse001172 _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 $entity_1 'chemical synthesis' bmse001172 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 bmse001172 _Chem_comp.ID BMET001172 _Chem_comp.Provenance BMRB _Chem_comp.Name 13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001172 _Chem_comp.Initial_date 2016-02-16 _Chem_comp.Number_atoms_all 41 _Chem_comp.Number_atoms_nh 19 _Chem_comp.InChI_code InChI=1S/C18H22O/c1-18-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(18)8-9-17(18)19/h2-5,14-16H,6-11H2,1H3/t14-,15-,16+,18+/m1/s1 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula C18H22O _Chem_comp.Formula_weight 254.36668 _Chem_comp.Formula_mono_iso_wt_nat 254.167065324 _Chem_comp.Formula_mono_iso_wt_13C 272.227452408001 _Chem_comp.Formula_mono_iso_wt_15N 254.167065324 _Chem_comp.Formula_mono_iso_wt_13C_15N 272.227452408001 _Chem_comp.Image_file_name bmse001172.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001172.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 3-Deoxyestrone name bmse001172 BMET001172 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 CC12CCC3C(C1CCC2=O)CCC4=CC=CC=C34 SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001172 BMET001172 CC12CCC3c4ccccc4CCC3C1CCC2=O SMILES_CANONICAL RDKit 2015.09.2 bmse001172 BMET001172 C[C@]12CC[C@@H]3c4ccccc4CC[C@H]3[C@@H]1CCC2=O SMILES_ISOMERIC RDKit 2015.09.2 bmse001172 BMET001172 C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC=CC=C34 SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001172 BMET001172 InChI=1S/C18H22O/c1-18-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(18)8-9-17(18)19/h2-5,14-16H,6-11H2,1H3/t14-,15-,16+,18+/m1/s1 INCHI OpenBabel 2.3.2 bmse001172 BMET001172 InChI=1S/C18H22O/c1-18-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(18)8-9-17(18)19/h2-5,14-16H,6-11H2,1H3/t14-,15-,16+,18+/m1/s1 INCHI PUBCHEM_IUPAC na bmse001172 BMET001172 InChI=1S/C18H22O/c1-18-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(18)8-9-17(18)19/h2-5,14-16H,6-11H2,1H3/t14-,15-,16+,18+/m1/s1 INCHI RDKit 2015.09.2 bmse001172 BMET001172 LGHBWDKMGOIZKH-CBZIJGRNSA-N INCHI_KEY OpenBabel 2.3.2 bmse001172 BMET001172 LGHBWDKMGOIZKH-CBZIJGRNSA-N INCHI_KEY PUBCHEM_IUPAC na bmse001172 BMET001172 LGHBWDKMGOIZKH-CBZIJGRNSA-N INCHI_KEY RDKit 2015.09.2 bmse001172 BMET001172 O=C1C2(C)C(C3C(CC2)c2c(cccc2)CC3)CC1 SMILES RDKit 2015.09.2 bmse001172 BMET001172 O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1cccc2 SMILES OpenBabel 2.3.2 bmse001172 BMET001172 O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1cccc2 SMILES_CANONICAL OpenBabel 2.3.2 bmse001172 BMET001172 InChI=1S/C18H22O/c1-18-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(18)8-9-17(18)19/h2-5,14-16H,6-11H2,1H3/t14-,15-,16+,18+/m1/s1 INCHI ALATIS 1.0 bmse001172 BMET001172 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID (8R,9S,13S,14S)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one PUBCHEM_IUPAC_CAS_NAME na na bmse001172 BMET001172 (8R,9S,13S,14S)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one PUBCHEM_IUPAC_NAME na na bmse001172 BMET001172 (8R,9S,13S,14S)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one PUBCHEM_IUPAC_OPENEYE_NAME na na bmse001172 BMET001172 (8R,9S,13S,14S)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one PUBCHEM_IUPAC_SYSTEMATIC_NAME na na bmse001172 BMET001172 (8R,9S,13S,14S)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one PUBCHEM_IUPAC_TRADITIONAL_NAME na na bmse001172 BMET001172 (8R,9S,13S,14S)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001172 BMET001172 13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001172 BMET001172 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Aromatic_flag _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 O19 O N 0 no 7.782 2.1767 1 bmse001172 BMET001172 C16 C S 0 no 6.5251 -0.0785 2 bmse001172 BMET001172 C18 C S 0 no 6.5251 0.9215 3 bmse001172 BMET001172 C15 C R 0 no 5.6591 -0.5785 4 bmse001172 BMET001172 C14 C S 0 no 4.7931 -0.0785 5 bmse001172 BMET001172 C11 C N 0 no 5.6591 1.4215 6 bmse001172 BMET001172 C8 C N 0 no 7.4714 -0.3833 7 bmse001172 BMET001172 C10 C N 0 no 4.7931 0.9215 8 bmse001172 BMET001172 C7 C N 0 no 5.6752 -1.62 9 bmse001172 BMET001172 C17 C N 0 no 7.4714 1.2262 10 bmse001172 BMET001172 C9 C N 0 no 8.055 0.4215 11 bmse001172 BMET001172 C1 C N 0 no 6.5251 1.9215 12 bmse001172 BMET001172 C13 C N 0 yes 3.8831 -0.5854 13 bmse001172 BMET001172 C6 C N 0 no 4.7771 -2.1478 14 bmse001172 BMET001172 C12 C N 0 yes 3.8751 -1.627 15 bmse001172 BMET001172 C5 C N 0 yes 2.9562 -0.0213 16 bmse001172 BMET001172 C4 C N 0 yes 2.9396 -2.1767 17 bmse001172 BMET001172 C3 C N 0 yes 2.0084 -0.5493 18 bmse001172 BMET001172 C2 C N 0 yes 2.0 -1.6342 19 bmse001172 BMET001172 H41 H N 0 no 6.6151 -0.9238 20 bmse001172 BMET001172 H40 H N 0 no 6.3985 -0.9979 21 bmse001172 BMET001172 H39 H N 0 no 5.5292 0.3465 22 bmse001172 BMET001172 H37 H N 0 no 6.0576 1.8964 23 bmse001172 BMET001172 H38 H N 0 no 5.2606 1.8964 24 bmse001172 BMET001172 H31 H N 0 no 7.2203 -0.9502 25 bmse001172 BMET001172 H32 H N 0 no 8.0087 -0.6925 26 bmse001172 BMET001172 H35 H N 0 no 4.581 1.5041 27 bmse001172 BMET001172 H36 H N 0 no 4.1825 0.8138 28 bmse001172 BMET001172 H29 H N 0 no 5.8932 -2.2004 29 bmse001172 BMET001172 H30 H N 0 no 6.2843 -1.5046 30 bmse001172 BMET001172 H33 H N 0 no 8.5158 0.0067 31 bmse001172 BMET001172 H34 H N 0 no 8.5158 0.8362 32 bmse001172 BMET001172 H22 H N 0 no 7.1451 1.9215 33 bmse001172 BMET001172 H20 H N 0 no 6.5251 2.5415 34 bmse001172 BMET001172 H21 H N 0 no 5.9051 1.9215 35 bmse001172 BMET001172 H27 H N 0 no 4.3798 -2.6238 36 bmse001172 BMET001172 H28 H N 0 no 5.1781 -2.6207 37 bmse001172 BMET001172 H26 H N 0 no 2.9682 0.5986 38 bmse001172 BMET001172 H25 H N 0 no 2.942 -2.7967 39 bmse001172 BMET001172 H24 H N 0 no 1.475 -0.2331 40 bmse001172 BMET001172 H23 H N 0 no 1.4619 -1.9421 41 bmse001172 BMET001172 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.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 carbonyl DOUB O19 C17 no N 1 bmse001172 BMET001172 2 covalent SING C16 C18 no N 2 bmse001172 BMET001172 3 covalent SING C16 C15 no N 3 bmse001172 BMET001172 4 covalent SING C16 C8 no N 4 bmse001172 BMET001172 5 covalent SING C16 H41 no N 5 bmse001172 BMET001172 6 covalent SING C18 C11 no N 6 bmse001172 BMET001172 7 covalent SING C18 C17 no N 7 bmse001172 BMET001172 8 covalent SING C18 C1 no N 8 bmse001172 BMET001172 9 covalent SING C15 C14 no N 9 bmse001172 BMET001172 10 covalent SING C15 C7 no N 10 bmse001172 BMET001172 11 covalent SING C15 H40 no N 11 bmse001172 BMET001172 12 covalent SING C14 C10 no N 12 bmse001172 BMET001172 13 covalent SING C14 C13 no N 13 bmse001172 BMET001172 14 covalent SING C14 H39 no N 14 bmse001172 BMET001172 15 covalent SING C11 C10 no N 15 bmse001172 BMET001172 16 covalent SING C11 H37 no N 16 bmse001172 BMET001172 17 covalent SING C11 H38 no N 17 bmse001172 BMET001172 18 covalent SING C8 C9 no N 18 bmse001172 BMET001172 19 covalent SING C8 H31 no N 19 bmse001172 BMET001172 20 covalent SING C8 H32 no N 20 bmse001172 BMET001172 21 covalent SING C10 H35 no N 21 bmse001172 BMET001172 22 covalent SING C10 H36 no N 22 bmse001172 BMET001172 23 covalent SING C7 C6 no N 23 bmse001172 BMET001172 24 covalent SING C7 H29 no N 24 bmse001172 BMET001172 25 covalent SING C7 H30 no N 25 bmse001172 BMET001172 26 covalent SING C17 C9 no N 26 bmse001172 BMET001172 27 covalent SING C9 H33 no N 27 bmse001172 BMET001172 28 covalent SING C9 H34 no N 28 bmse001172 BMET001172 29 covalent SING C1 H22 no N 29 bmse001172 BMET001172 30 covalent SING C1 H20 no N 30 bmse001172 BMET001172 31 covalent SING C1 H21 no N 31 bmse001172 BMET001172 32 covalent AROM C13 C12 yes N 32 bmse001172 BMET001172 33 covalent AROM C13 C5 yes N 33 bmse001172 BMET001172 34 covalent SING C6 C12 no N 34 bmse001172 BMET001172 35 covalent SING C6 H27 no N 35 bmse001172 BMET001172 36 covalent SING C6 H28 no N 36 bmse001172 BMET001172 37 covalent AROM C12 C4 yes N 37 bmse001172 BMET001172 38 covalent AROM C5 C3 yes N 38 bmse001172 BMET001172 39 covalent SING C5 H26 no N 39 bmse001172 BMET001172 40 covalent AROM C4 C2 yes N 40 bmse001172 BMET001172 41 covalent SING C4 H25 no N 41 bmse001172 BMET001172 42 covalent AROM C3 C2 yes N 42 bmse001172 BMET001172 43 covalent SING C3 H24 no N 43 bmse001172 BMET001172 44 covalent SING C2 H23 no N 44 bmse001172 BMET001172 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_ID _Chem_comp_db_link.Comp_ID yes MMCD cq_16625 . bmse001172 BMET001172 yes PubChem 5882 cid bmse001172 BMET001172 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_pubchem bmse001172 BMET001172 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001172 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _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 13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM Sigma-Aldrich 3-Deoxyestrone D4758 bmse001172 1 2 Chloroform-d . . . . . solvent 100.0 % . . . bmse001172 1 3 TMS . . . . . reference 0.05 % . . . bmse001172 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 bmse001172 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pressure 1 . atm bmse001172 1 temperature 298 0.1 K bmse001172 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001172 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' http://www.bruker.com/products/mr/nmr/nmr-software/software/topspin/overview.html bmse001172 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001172 1 'data analysis' bmse001172 1 'peak picking' bmse001172 1 processing bmse001172 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001172 _Software.ID 2 _Software.Name NMRbot _Software.Version 20140226 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NMRFAM http://www.nmrfam.wisc.edu/software/nmrbot/ bmse001172 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001172 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001172 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_kerry _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode kerry _NMR_spectrometer.Entry_ID bmse001172 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equipped with SampleJet automated sample changer' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _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 bmse001172 _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 $kerry bmse001172 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001172 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001172 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001172 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001172 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001172 1 7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001172 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001172 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001172 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001172 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 1D_1H text/directory nmr/set01 'NMR experiment directory' bmse001172 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001172 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001172 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001172 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001172 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001172 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001172 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001172 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001172 1 4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001172 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001172 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001172 1 5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001172 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001172 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001172 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001172 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001172 1 7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001172 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001172 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001172 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001172 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001172 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001172 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001172 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_ref_set01 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_ref_set01 _Chem_shift_reference.Entry_ID bmse001172 _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 C 13 TMS 'methyl carbons' ppm 0.0 internal direct 1.0 bmse001172 1 H 1 TMS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001172 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_chem_shift_set01 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set01 _Assigned_chem_shift_list.Entry_ID bmse001172 _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_ref_set01 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 bmse001172 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001172 1 3 '1D 13C' 1 $sample_1 bmse001172 1 4 '1D DEPT90' 1 $sample_1 bmse001172 1 5 '1D DEPT135' 1 $sample_1 bmse001172 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001172 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001172 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001172 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001172 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_topspin bmse001172 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 2 1 1 1 BMET001172 C16 C 13 50.4817 1 bmse001172 1 2 3 1 1 1 BMET001172 C18 C 13 47.9925 1 bmse001172 1 3 4 1 1 1 BMET001172 C15 C 13 37.9914 1 bmse001172 1 4 5 1 1 1 BMET001172 C14 C 13 44.5835 1 bmse001172 1 5 6 1 1 1 BMET001172 C11 C 13 25.6745 1 bmse001172 1 6 7 1 1 1 BMET001172 C8 C 13 21.6846 1 bmse001172 1 7 8 1 1 1 BMET001172 C10 C 13 31.6595 1 bmse001172 1 8 9 1 1 1 BMET001172 C7 C 13 26.6287 1 bmse001172 1 9 10 1 1 1 BMET001172 C17 C 13 221.0841 1 bmse001172 1 10 11 1 1 1 BMET001172 C9 C 13 35.9964 1 bmse001172 1 11 12 1 1 1 BMET001172 C1 C 13 13.9649 1 bmse001172 1 12 13 1 1 1 BMET001172 C13 C 13 139.6783 1 bmse001172 1 13 14 1 1 1 BMET001172 C6 C 13 29.4043 1 bmse001172 1 14 15 1 1 1 BMET001172 C12 C 13 136.4665 1 bmse001172 1 15 16 1 1 1 BMET001172 C5 C 13 125.3512 1 bmse001172 1 16 17 1 1 1 BMET001172 C4 C 13 129.1776 1 bmse001172 1 17 18 1 1 1 BMET001172 C3 C 13 125.7526 4 bmse001172 1 18 19 1 1 1 BMET001172 C2 C 13 125.8132 4 bmse001172 1 19 20 1 1 1 BMET001172 H41 H 1 1.5253 1 bmse001172 1 20 21 1 1 1 BMET001172 H40 H 1 1.6387 1 bmse001172 1 21 22 1 1 1 BMET001172 H39 H 1 2.3249 1 bmse001172 1 22 23 1 1 1 BMET001172 H37 H 1 1.5423 2 bmse001172 1 23 24 1 1 1 BMET001172 H38 H 1 2.4383 2 bmse001172 1 24 25 1 1 1 BMET001172 H31 H 1 1.6387 2 bmse001172 1 25 26 1 1 1 BMET001172 H32 H 1 2.081 2 bmse001172 1 26 27 1 1 1 BMET001172 H35 H 1 1.5027 2 bmse001172 1 27 28 1 1 1 BMET001172 H36 H 1 1.9676 2 bmse001172 1 28 29 1 1 1 BMET001172 H29 H 1 1.4573 1 bmse001172 1 29 30 1 1 1 BMET001172 H30 H 1 1.4573 1 bmse001172 1 30 31 1 1 1 BMET001172 H33 H 1 2.1434 2 bmse001172 1 31 32 1 1 1 BMET001172 H34 H 1 2.5063 2 bmse001172 1 32 33 1 1 1 BMET001172 H22 H 1 0.9129 1 bmse001172 1 33 34 1 1 1 BMET001172 H20 H 1 0.9129 1 bmse001172 1 34 35 1 1 1 BMET001172 H21 H 1 0.9129 1 bmse001172 1 35 36 1 1 1 BMET001172 H27 H 1 2.0357 2 bmse001172 1 36 37 1 1 1 BMET001172 H28 H 1 2.9259 2 bmse001172 1 37 38 1 1 1 BMET001172 H26 H 1 7.3062 1 bmse001172 1 38 39 1 1 1 BMET001172 H25 H 1 7.116 1 bmse001172 1 39 40 1 1 1 BMET001172 H24 H 1 7.1535 1 bmse001172 1 40 41 1 1 1 BMET001172 H23 H 1 7.1535 1 bmse001172 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 17 bmse001172 1 1 18 bmse001172 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_1H_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_1H_set01 _Spectral_peak_list.Entry_ID bmse001172 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 16.03 ppm bmse001172 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_topspin bmse001172 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001172 1 2 bmse001172 1 3 bmse001172 1 4 bmse001172 1 5 bmse001172 1 6 bmse001172 1 7 bmse001172 1 8 bmse001172 1 9 bmse001172 1 10 bmse001172 1 11 bmse001172 1 12 bmse001172 1 13 bmse001172 1 14 bmse001172 1 15 bmse001172 1 16 bmse001172 1 17 bmse001172 1 18 bmse001172 1 19 bmse001172 1 20 bmse001172 1 21 bmse001172 1 22 bmse001172 1 23 bmse001172 1 24 bmse001172 1 25 bmse001172 1 26 bmse001172 1 27 bmse001172 1 28 bmse001172 1 29 bmse001172 1 30 bmse001172 1 31 bmse001172 1 32 bmse001172 1 33 bmse001172 1 34 bmse001172 1 35 bmse001172 1 36 bmse001172 1 37 bmse001172 1 38 bmse001172 1 39 bmse001172 1 40 bmse001172 1 41 bmse001172 1 42 bmse001172 1 43 bmse001172 1 44 bmse001172 1 45 bmse001172 1 46 bmse001172 1 47 bmse001172 1 48 bmse001172 1 49 bmse001172 1 50 bmse001172 1 51 bmse001172 1 52 bmse001172 1 53 bmse001172 1 54 bmse001172 1 55 bmse001172 1 56 bmse001172 1 57 bmse001172 1 58 bmse001172 1 59 bmse001172 1 60 bmse001172 1 61 bmse001172 1 62 bmse001172 1 63 bmse001172 1 64 bmse001172 1 65 bmse001172 1 66 bmse001172 1 67 bmse001172 1 68 bmse001172 1 69 bmse001172 1 70 bmse001172 1 71 bmse001172 1 72 bmse001172 1 73 bmse001172 1 74 bmse001172 1 75 bmse001172 1 76 bmse001172 1 77 bmse001172 1 78 bmse001172 1 79 bmse001172 1 80 bmse001172 1 81 bmse001172 1 82 bmse001172 1 83 bmse001172 1 84 bmse001172 1 85 bmse001172 1 86 bmse001172 1 87 bmse001172 1 88 bmse001172 1 89 bmse001172 1 90 bmse001172 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 1.63 'relative height' bmse001172 1 2 1.66 'relative height' bmse001172 1 3 1.77 'relative height' bmse001172 1 4 0.70 'relative height' bmse001172 1 5 1.51 'relative height' bmse001172 1 6 1.62 'relative height' bmse001172 1 7 1.99 'relative height' bmse001172 1 8 1.60 'relative height' bmse001172 1 9 1.72 'relative height' bmse001172 1 10 1.67 'relative height' bmse001172 1 11 1.14 'relative height' bmse001172 1 12 1.14 'relative height' bmse001172 1 13 1.95 'relative height' bmse001172 1 14 0.90 'relative height' bmse001172 1 15 2.09 'relative height' bmse001172 1 16 2.52 'relative height' bmse001172 1 17 2.51 'relative height' bmse001172 1 18 2.07 'relative height' bmse001172 1 19 0.95 'relative height' bmse001172 1 20 1.04 'relative height' bmse001172 1 21 1.19 'relative height' bmse001172 1 22 1.27 'relative height' bmse001172 1 23 0.55 'relative height' bmse001172 1 24 0.97 'relative height' bmse001172 1 25 0.81 'relative height' bmse001172 1 26 0.86 'relative height' bmse001172 1 27 0.74 'relative height' bmse001172 1 28 1.08 'relative height' bmse001172 1 29 1.00 'relative height' bmse001172 1 30 0.56 'relative height' bmse001172 1 31 0.97 'relative height' bmse001172 1 32 0.53 'relative height' bmse001172 1 33 0.44 'relative height' bmse001172 1 34 0.66 'relative height' bmse001172 1 35 0.73 'relative height' bmse001172 1 36 1.48 'relative height' bmse001172 1 37 1.13 'relative height' bmse001172 1 38 1.16 'relative height' bmse001172 1 39 0.92 'relative height' bmse001172 1 40 0.84 'relative height' bmse001172 1 41 0.93 'relative height' bmse001172 1 42 0.77 'relative height' bmse001172 1 43 1.01 'relative height' bmse001172 1 44 0.89 'relative height' bmse001172 1 45 1.03 'relative height' bmse001172 1 46 1.00 'relative height' bmse001172 1 47 1.48 'relative height' bmse001172 1 48 1.09 'relative height' bmse001172 1 49 0.79 'relative height' bmse001172 1 50 0.81 'relative height' bmse001172 1 51 0.99 'relative height' bmse001172 1 52 0.94 'relative height' bmse001172 1 53 0.84 'relative height' bmse001172 1 54 0.55 'relative height' bmse001172 1 55 1.48 'relative height' bmse001172 1 56 0.92 'relative height' bmse001172 1 57 1.21 'relative height' bmse001172 1 58 1.25 'relative height' bmse001172 1 59 0.72 'relative height' bmse001172 1 60 0.39 'relative height' bmse001172 1 61 1.04 'relative height' bmse001172 1 62 1.02 'relative height' bmse001172 1 63 1.83 'relative height' bmse001172 1 64 2.68 'relative height' bmse001172 1 65 5.10 'relative height' bmse001172 1 66 1.86 'relative height' bmse001172 1 67 1.88 'relative height' bmse001172 1 68 1.36 'relative height' bmse001172 1 69 1.05 'relative height' bmse001172 1 70 1.09 'relative height' bmse001172 1 71 1.03 'relative height' bmse001172 1 72 0.95 'relative height' bmse001172 1 73 1.46 'relative height' bmse001172 1 74 2.10 'relative height' bmse001172 1 75 1.53 'relative height' bmse001172 1 76 1.30 'relative height' bmse001172 1 77 1.33 'relative height' bmse001172 1 78 2.58 'relative height' bmse001172 1 79 0.93 'relative height' bmse001172 1 80 1.65 'relative height' bmse001172 1 81 1.32 'relative height' bmse001172 1 82 1.15 'relative height' bmse001172 1 83 0.93 'relative height' bmse001172 1 84 0.84 'relative height' bmse001172 1 85 1.19 'relative height' bmse001172 1 86 1.28 'relative height' bmse001172 1 87 0.65 'relative height' bmse001172 1 88 0.55 'relative height' bmse001172 1 89 0.40 'relative height' bmse001172 1 90 15.00 'relative height' bmse001172 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 7.3562 bmse001172 1 2 1 7.3422 bmse001172 1 3 1 7.3042 bmse001172 1 4 1 7.2202 bmse001172 1 5 1 7.2098 bmse001172 1 6 1 7.2062 bmse001172 1 7 1 7.1954 bmse001172 1 8 1 7.1915 bmse001172 1 9 1 7.1839 bmse001172 1 10 1 7.1819 bmse001172 1 11 1 7.1696 bmse001172 1 12 1 7.1673 bmse001172 1 13 1 7.1592 bmse001172 1 14 1 7.1453 bmse001172 1 15 1 2.9859 bmse001172 1 16 1 2.9791 bmse001172 1 17 1 2.9695 bmse001172 1 18 1 2.9615 bmse001172 1 19 1 2.5847 bmse001172 1 20 1 2.5671 bmse001172 1 21 1 2.5464 bmse001172 1 22 1 2.5292 bmse001172 1 23 1 2.5079 bmse001172 1 24 1 2.5004 bmse001172 1 25 1 2.4952 bmse001172 1 26 1 2.4912 bmse001172 1 27 1 2.4817 bmse001172 1 28 1 2.4735 bmse001172 1 29 1 2.4670 bmse001172 1 30 1 2.3918 bmse001172 1 31 1 2.3773 bmse001172 1 32 1 2.3569 bmse001172 1 33 1 2.3484 bmse001172 1 34 1 2.2338 bmse001172 1 35 1 2.2206 bmse001172 1 36 1 2.2161 bmse001172 1 37 1 2.1978 bmse001172 1 38 1 2.1779 bmse001172 1 39 1 2.1602 bmse001172 1 40 1 2.1401 bmse001172 1 41 1 2.1289 bmse001172 1 42 1 2.1213 bmse001172 1 43 1 2.1168 bmse001172 1 44 1 2.1114 bmse001172 1 45 1 2.1052 bmse001172 1 46 1 2.0965 bmse001172 1 47 1 2.0875 bmse001172 1 48 1 2.0821 bmse001172 1 49 1 2.0728 bmse001172 1 50 1 2.0706 bmse001172 1 51 1 2.0636 bmse001172 1 52 1 2.0585 bmse001172 1 53 1 2.0547 bmse001172 1 54 1 2.0480 bmse001172 1 55 1 2.0301 bmse001172 1 56 1 2.0237 bmse001172 1 57 1 2.0102 bmse001172 1 58 1 2.0053 bmse001172 1 59 1 1.9988 bmse001172 1 60 1 1.7222 bmse001172 1 61 1 1.7048 bmse001172 1 62 1 1.6974 bmse001172 1 63 1 1.6868 bmse001172 1 64 1 1.6798 bmse001172 1 65 1 1.6727 bmse001172 1 66 1 1.6655 bmse001172 1 67 1 1.6619 bmse001172 1 68 1 1.6562 bmse001172 1 69 1 1.6446 bmse001172 1 70 1 1.6385 bmse001172 1 71 1 1.6183 bmse001172 1 72 1 1.6109 bmse001172 1 73 1 1.6029 bmse001172 1 74 1 1.5920 bmse001172 1 75 1 1.5876 bmse001172 1 76 1 1.5812 bmse001172 1 77 1 1.5776 bmse001172 1 78 1 1.5667 bmse001172 1 79 1 1.5563 bmse001172 1 80 1 1.5450 bmse001172 1 81 1 1.5369 bmse001172 1 82 1 1.5296 bmse001172 1 83 1 1.5226 bmse001172 1 84 1 1.5176 bmse001172 1 85 1 1.5111 bmse001172 1 86 1 1.5062 bmse001172 1 87 1 1.4863 bmse001172 1 88 1 1.4827 bmse001172 1 89 1 1.4793 bmse001172 1 90 1 0.9599 bmse001172 1 stop_ save_ save_spectral_peaks_1D_13C_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_13C_set01 _Spectral_peak_list.Entry_ID bmse001172 _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 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 248.61 ppm bmse001172 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_topspin bmse001172 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001172 3 2 bmse001172 3 3 bmse001172 3 4 bmse001172 3 5 bmse001172 3 6 bmse001172 3 7 bmse001172 3 8 bmse001172 3 9 bmse001172 3 10 bmse001172 3 11 bmse001172 3 12 bmse001172 3 13 bmse001172 3 14 bmse001172 3 15 bmse001172 3 16 bmse001172 3 17 bmse001172 3 18 bmse001172 3 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 0.79 'relative height' bmse001172 3 2 0.71 'relative height' bmse001172 3 3 1.54 'relative height' bmse001172 3 4 1.77 'relative height' bmse001172 3 5 2.53 'relative height' bmse001172 3 6 2.79 'relative height' bmse001172 3 7 1.51 'relative height' bmse001172 3 8 1.90 'relative height' bmse001172 3 9 1.93 'relative height' bmse001172 3 10 1.70 'relative height' bmse001172 3 11 3.24 'relative height' bmse001172 3 12 2.52 'relative height' bmse001172 3 13 2.05 'relative height' bmse001172 3 14 2.77 'relative height' bmse001172 3 15 2.59 'relative height' bmse001172 3 16 2.84 'relative height' bmse001172 3 17 2.77 'relative height' bmse001172 3 18 2.76 'relative height' bmse001172 3 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 1 221.0841 bmse001172 3 2 1 139.6783 bmse001172 3 3 1 136.4665 bmse001172 3 4 1 129.0750 bmse001172 3 5 1 125.8132 bmse001172 3 6 1 125.7526 bmse001172 3 7 1 125.3229 bmse001172 3 8 1 50.5030 bmse001172 3 9 1 47.9925 bmse001172 3 10 1 44.4512 bmse001172 3 11 1 38.0600 bmse001172 3 12 1 35.8745 bmse001172 3 13 1 31.5735 bmse001172 3 14 1 29.3645 bmse001172 3 15 1 26.4809 bmse001172 3 16 1 25.6464 bmse001172 3 17 1 21.5794 bmse001172 3 18 1 13.8320 bmse001172 3 stop_ loop_ _Assigned_spectral_transition.Spectral_transition_ID _Assigned_spectral_transition.Spectral_dim_ID _Assigned_spectral_transition.Assembly_atom_ID _Assigned_spectral_transition.Val _Assigned_spectral_transition.Assigned_chem_shift_list_ID _Assigned_spectral_transition.Atom_chem_shift_ID _Assigned_spectral_transition.Entity_assembly_ID _Assigned_spectral_transition.Entity_ID _Assigned_spectral_transition.Comp_index_ID _Assigned_spectral_transition.Comp_ID _Assigned_spectral_transition.Atom_ID _Assigned_spectral_transition.Entry_ID _Assigned_spectral_transition.Spectral_peak_list_ID 1 1 10 221.0841 1 9 1 1 1 BMET001172 C17 bmse001172 3 10 1 5 44.4512 1 4 1 1 1 BMET001172 C14 bmse001172 3 11 1 4 38.0600 1 3 1 1 1 BMET001172 C15 bmse001172 3 12 1 11 35.8745 1 10 1 1 1 BMET001172 C9 bmse001172 3 13 1 8 31.5735 1 7 1 1 1 BMET001172 C10 bmse001172 3 14 1 14 29.3645 1 13 1 1 1 BMET001172 C6 bmse001172 3 15 1 9 26.4809 1 8 1 1 1 BMET001172 C7 bmse001172 3 16 1 6 25.6464 1 5 1 1 1 BMET001172 C11 bmse001172 3 17 1 7 21.5794 1 6 1 1 1 BMET001172 C8 bmse001172 3 18 1 12 13.8320 1 11 1 1 1 BMET001172 C1 bmse001172 3 2 1 13 139.6783 1 12 1 1 1 BMET001172 C13 bmse001172 3 3 1 15 136.4665 1 14 1 1 1 BMET001172 C12 bmse001172 3 4 1 17 129.0750 1 16 1 1 1 BMET001172 C4 bmse001172 3 7 1 16 125.3229 1 15 1 1 1 BMET001172 C5 bmse001172 3 8 1 2 50.5030 1 1 1 1 1 BMET001172 C16 bmse001172 3 9 1 3 47.9925 1 2 1 1 1 BMET001172 C18 bmse001172 3 stop_ save_ save_spectral_peaks_1D_DEPT90_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT90_set01 _Spectral_peak_list.Entry_ID bmse001172 _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 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.77 ppm bmse001172 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_topspin bmse001172 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001172 4 2 bmse001172 4 3 bmse001172 4 4 bmse001172 4 5 bmse001172 4 6 bmse001172 4 7 bmse001172 4 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 15.00 'relative height' bmse001172 4 2 13.45 'relative height' bmse001172 4 3 9.99 'relative height' bmse001172 4 4 13.33 'relative height' bmse001172 4 5 11.18 'relative height' bmse001172 4 6 12.15 'relative height' bmse001172 4 7 11.94 'relative height' bmse001172 4 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 1 129.0738 bmse001172 4 2 1 125.8146 bmse001172 4 3 1 125.7564 bmse001172 4 4 1 125.3234 bmse001172 4 5 1 50.5001 bmse001172 4 6 1 44.4517 bmse001172 4 7 1 38.0631 bmse001172 4 stop_ save_ save_spectral_peaks_1D_DEPT135_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT135_set01 _Spectral_peak_list.Entry_ID bmse001172 _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 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.77 ppm bmse001172 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_topspin bmse001172 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001172 5 2 bmse001172 5 3 bmse001172 5 4 bmse001172 5 5 bmse001172 5 6 bmse001172 5 7 bmse001172 5 8 bmse001172 5 9 bmse001172 5 10 bmse001172 5 11 bmse001172 5 12 bmse001172 5 13 bmse001172 5 14 bmse001172 5 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 14.81 'relative height' bmse001172 5 2 12.68 'relative height' bmse001172 5 3 8.82 'relative height' bmse001172 5 4 13.81 'relative height' bmse001172 5 5 11.61 'relative height' bmse001172 5 6 12.73 'relative height' bmse001172 5 7 10.86 'relative height' bmse001172 5 8 -14.88 'relative height' bmse001172 5 9 -11.61 'relative height' bmse001172 5 10 -10.82 'relative height' bmse001172 5 11 -13.19 'relative height' bmse001172 5 12 -15.00 'relative height' bmse001172 5 13 -13.54 'relative height' bmse001172 5 14 13.92 'relative height' bmse001172 5 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 1 129.0733 bmse001172 5 2 1 125.8141 bmse001172 5 3 1 125.7556 bmse001172 5 4 1 125.3229 bmse001172 5 5 1 50.4996 bmse001172 5 6 1 44.4512 bmse001172 5 7 1 38.0626 bmse001172 5 8 1 35.8733 bmse001172 5 9 1 31.5740 bmse001172 5 10 1 29.3642 bmse001172 5 11 1 26.4790 bmse001172 5 12 1 25.6477 bmse001172 5 13 1 21.5794 bmse001172 5 14 1 13.8325 bmse001172 5 stop_ save_ save_spectral_peaks_2D_1H_13C_HSQC_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_2D_1H_13C_HSQC_set01 _Spectral_peak_list.Entry_ID bmse001172 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details 'F1: 13C, F2: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 165.64 ppm bmse001172 6 2 H 1 'Full H' 12.99 ppm bmse001172 6 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_topspin bmse001172 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001172 6 2 bmse001172 6 3 bmse001172 6 4 bmse001172 6 5 bmse001172 6 6 bmse001172 6 7 bmse001172 6 8 bmse001172 6 9 bmse001172 6 10 bmse001172 6 11 bmse001172 6 12 bmse001172 6 13 bmse001172 6 14 bmse001172 6 15 bmse001172 6 16 bmse001172 6 17 bmse001172 6 18 bmse001172 6 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 81462.50 'absolute height' bmse001172 6 2 104021.16 'absolute height' bmse001172 6 3 88234.03 'absolute height' bmse001172 6 4 43465.48 'absolute height' bmse001172 6 5 60434.49 'absolute height' bmse001172 6 6 38910.86 'absolute height' bmse001172 6 7 44441.87 'absolute height' bmse001172 6 8 49511.39 'absolute height' bmse001172 6 9 158427.52 'absolute height' bmse001172 6 10 45638.64 'absolute height' bmse001172 6 11 81886.17 'absolute height' bmse001172 6 12 39762.37 'absolute height' bmse001172 6 13 52728.40 'absolute height' bmse001172 6 14 33890.40 'absolute height' bmse001172 6 15 60384.25 'absolute height' bmse001172 6 16 37176.74 'absolute height' bmse001172 6 17 48504.43 'absolute height' bmse001172 6 18 257796.78 'absolute height' bmse001172 6 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 1 125.3512 bmse001172 6 1 2 7.3062 bmse001172 6 2 1 125.8295 bmse001172 6 2 2 7.1535 bmse001172 6 3 1 129.1776 bmse001172 6 3 2 7.1160 bmse001172 6 4 1 50.4817 bmse001172 6 4 2 1.5253 bmse001172 6 5 1 44.5835 bmse001172 6 5 2 2.3249 bmse001172 6 6 1 37.9914 bmse001172 6 6 2 1.6387 bmse001172 6 7 1 35.9964 bmse001172 6 7 2 2.1434 bmse001172 6 8 1 35.9964 bmse001172 6 8 2 2.5063 bmse001172 6 9 1 29.4043 bmse001172 6 9 2 2.9259 bmse001172 6 10 1 31.5727 bmse001172 6 10 2 1.5027 bmse001172 6 11 1 31.6595 bmse001172 6 11 2 1.9676 bmse001172 6 12 1 26.6287 bmse001172 6 12 2 1.4573 bmse001172 6 13 1 26.7154 bmse001172 6 13 2 2.0357 bmse001172 6 14 1 25.6745 bmse001172 6 14 2 1.5423 bmse001172 6 15 1 25.6745 bmse001172 6 15 2 2.4383 bmse001172 6 16 1 21.5978 bmse001172 6 16 2 1.6387 bmse001172 6 17 1 21.6846 bmse001172 6 17 2 2.0810 bmse001172 6 18 1 13.9649 bmse001172 6 18 2 0.9129 bmse001172 6 stop_ save_