data_bmst000230
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID bmst000230
_Entry.Title UDPglucuronate
_Entry.Version_type update
_Entry.Submission_date 2006-04-13
_Entry.Accession_date 2006-04-13
_Entry.Last_release_date 2011-09-14
_Entry.Original_release_date 2006-04-13
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.7
_Entry.Original_NMR_STAR_version 'NMR STAR v3.1'
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype theoretical
_Entry.Details ?
_Entry.BMRB_internal_directory_name UDPglucuronate
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.Middle_initials
_Entry_author.Family_title
_Entry_author.Entry_ID
1 William Westler M. ? bmst000230
2 John Markley L. ? bmst000230
stop_
loop_
_Entry_src.ID
_Entry_src.Project_name
_Entry_src.Organization_full_name
_Entry_src.Organization_initials
_Entry_src.Entry_ID
1 metabolics 'Madison Metabolomics Consortium' MMC bmst000230
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
other_data_list 1 bmst000230
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'theoretical chemical shifts' 1 bmst000230
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 . . 2006-04-13 2006-04-13 original BMRB 'Original theoretical calculations from NMRFAM' bmst000230
2 . . 2008-11-18 2008-11-18 update BMRB 'updated the file to match latest NMR STAR dictionary' bmst000230
3 . . 2008-11-25 2008-11-25 update BMRB 'fixed enumerations: N should be no' bmst000230
4 . . 2010-09-16 2010-09-16 update BMRB 'Removed Shielding_tensor_list_ID and Shielding_tensor_list_label from theoretical_chem_shifts' bmst000230
5 . . 2011-09-14 2011-09-14 update BMRB 'Partially brought up to date with latest Dictionary' bmst000230
6 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmst000230
stop_
loop_
_Auxiliary_files.ID
_Auxiliary_files.URI
_Auxiliary_files.DOI
_Auxiliary_files.Path
_Auxiliary_files.Format
_Auxiliary_files.Details
_Auxiliary_files.Entry_ID
1 . . UDPglucuronate_3467_opt.pdb x-chemical/x-pdb 'Name of the file containing the atomic coordinates' bmst000230
2 . . UDPglucuronate_3467.g03.shifts text/plain 'Name of the file containing theoretical chemical shift data' bmst000230
stop_
save_
###############
# Citations #
###############
save_citations
_Citation.Sf_category citations
_Citation.Sf_framecode citations
_Citation.Entry_ID bmst000230
_Citation.ID 1
_Citation.Class 'reference citation'
_Citation.PubMed_ID 18940862
_Citation.Title 'Database resources of the National Center for Biotechnology Information.'
_Citation.Status published
_Citation.Type internet
_Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/
_Citation.Year 2006
_Citation.Details ?
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Middle_initials
_Citation_author.Family_title
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 D. Wheeler D. L. ? bmst000230 1
2 T. Barrett T. ? ? bmst000230 1
3 D. Benson D. A. ? bmst000230 1
4 S. Bryant S. H. ? bmst000230 1
5 K. Canese K. ? ? bmst000230 1
6 V. Chetvenin V. ? ? bmst000230 1
7 D. Church D. M. ? bmst000230 1
8 M. DiCuccio M. ? ? bmst000230 1
9 R. Edgar R. ? ? bmst000230 1
10 S. Federhen S. ? ? bmst000230 1
11 L. Geer L. Y. ? bmst000230 1
12 W. Helmberg W. ? ? bmst000230 1
13 Y. Kapustin Y. ? ? bmst000230 1
14 D. Kenton D. L. ? bmst000230 1
15 O. Khovayko O. ? ? bmst000230 1
16 D. Lipman D. J. ? bmst000230 1
17 T. Madden T. L. ? bmst000230 1
18 D. Maglott D. R. ? bmst000230 1
19 J. Ostell J. ? ? bmst000230 1
20 K. Pruitt K. D. ? bmst000230 1
21 G. Schuler G. D. ? bmst000230 1
22 L. Schriml L. M. ? bmst000230 1
23 E. Sequeira E. ? ? bmst000230 1
24 S. Sherry S. T. ? bmst000230 1
25 K. Sirotkin K. ? ? bmst000230 1
26 A. Souvorov A. ? ? bmst000230 1
27 G. Starchenko G. ? ? bmst000230 1
28 T. Suzek T. O. ? bmst000230 1
29 R. Tatusov R. ? ? bmst000230 1
30 T. Tatusova T. A. ? bmst000230 1
31 L. Bagner L. ? ? bmst000230 1
32 E. Yaschenko E. ? ? bmst000230 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID bmst000230
_Assembly.ID 1
_Assembly.Name ASSEMBLY_NAME
_Assembly.Number_of_components 1
_Assembly.Organic_ligands 0
_Assembly.Metal_ions ?
_Assembly.Non_standard_bonds no
_Assembly.Paramagnetic no
_Assembly.Thiol_state 'not reported'
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Experimental_data_reported
_Entity_assembly.Physical_state
_Entity_assembly.Conformational_isomer
_Entity_assembly.Chemical_exchange_state
_Entity_assembly.Magnetic_equivalence_group_code
_Entity_assembly.Role
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 ENT_NAME 1 $UDPglucuronate yes native no no ? ? ? bmst000230 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_UDPglucuronate
_Entity.Sf_category entity
_Entity.Sf_framecode UDPglucuronate
_Entity.Entry_ID bmst000230
_Entity.ID 1
_Entity.BMRB_code ?
_Entity.Name UDPglucuronate
_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 bmst000230 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 bmst000230
_Chem_comp.ID 1
_Chem_comp.Provenance PubChem
_Chem_comp.Name UDPglucuronate
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code ?
_Chem_comp.PDB_code ?
_Chem_comp.InChI_code
;
InChI=1/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1/f/h16,24,27,29H
;
_Chem_comp.Mon_nstd_flag ?
_Chem_comp.Std_deriv_one_letter_code ?
_Chem_comp.Std_deriv_three_letter_code ?
_Chem_comp.Std_deriv_BMRB_code ?
_Chem_comp.Std_deriv_PDB_code ?
_Chem_comp.Formal_charge ?
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic yes
_Chem_comp.Formula 'C15 H22 N2 O18 P2'
_Chem_comp.Formula_weight 580.2853020000
_Chem_comp.Formula_mono_iso_wt_nat 580.034284934
_Chem_comp.Formula_mono_iso_wt_13C 595.084607501
_Chem_comp.Formula_mono_iso_wt_15N 582.028354721
_Chem_comp.Formula_mono_iso_wt_13C_15N 595.084607501
_Chem_comp.Image_file_name bmst000230.png
_Chem_comp.Image_file_format png
_Chem_comp.Topo_file_name ?
_Chem_comp.Topo_file_format ?
_Chem_comp.Struct_file_name bmst000230.mol
_Chem_comp.Struct_file_format mol
_Chem_comp.Stereochem_param_file_name ?
_Chem_comp.Details ?
_Chem_comp.DB_query_date ?
_Chem_comp.DB_last_query_revised_last_date ?
loop_
_Chem_comp_common_name.Name
_Chem_comp_common_name.Type
_Chem_comp_common_name.Entry_ID
_Chem_comp_common_name.Comp_ID
UDPglucuronate synonym bmst000230 1
'URIDINE DIPHOSPHATE GLUCURONIC ACID' synonym bmst000230 1
UDP-glucuronate synonym bmst000230 1
UDP-D-glucuronate synonym bmst000230 1
UDPGA synonym bmst000230 1
'Udp glucuronic acid' synonym bmst000230 1
"alpha-D-Glucopyranuronic acid, 1-P'-ester with uridine 5'-(trihydrogen diphosphate)" synonym bmst000230 1
"Uridine 5'-diphospho-glucuronic acid" synonym bmst000230 1
'Uridine diphosphoglucuronic acid' synonym bmst000230 1
'Uridinediphosphoglucuronic acid' synonym bmst000230 1
'Udp-glucuronic acid' synonym bmst000230 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
;
(2S,3S,4R,5R,6R)-6-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-3,4,5-trihydroxy-oxane-2-carboxylic acid
;
IUPAC bmst000230 1
;
(2S,3S,4R,5R,6R)-6-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
;
IUPAC_TRADITIONAL bmst000230 1
;
(2S,3S,4R,5R,6R)-6-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
;
IUPAC_OPENEYE bmst000230 1
;
(2S,3S,4R,5R,6R)-6-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
;
IUPAC_CAS bmst000230 1
;
(2S,3S,4R,5R,6R)-6-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-3,4,5-trihydroxy-oxane-2-carboxylic acid
;
IUPAC_SYSTEMATIC bmst000230 1
stop_
loop_
_Chem_comp_SMILES.Type
_Chem_comp_SMILES.String
_Chem_comp_SMILES.Entry_ID
_Chem_comp_SMILES.Comp_ID
Canonical C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)C(=O)O)O)O)O)O)O bmst000230 1
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Model_Cartn_x
_Chem_comp_atom.Model_Cartn_y
_Chem_comp_atom.Model_Cartn_z
_Chem_comp_atom.PDBX_ordinal
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
P1 P ? ? ? ? 7.1962 -0.5233 0.021 -0.114 0.764 1 bmst000230 1
P2 P ? ? ? ? 6.3301 -2.0233 0.698 1.933 2.725 2 bmst000230 1
O3 O ? ? ? ? 6.3301 -1.0233 0.257 1.437 1.217 3 bmst000230 1
O4 O ? ? ? ? 8.0622 -0.0233 0.677 -0.053 -0.687 4 bmst000230 1
O5 O ? ? ? ? 6.3301 -3.0233 -0.491 1.434 3.689 5 bmst000230 1
O6 O ? ? ? ? 6.6962 0.3427 0.978 -0.959 1.722 6 bmst000230 1
O7 O ? ? ? ? 7.3301 -2.0233 0.583 3.502 2.612 7 bmst000230 1
O8 O ? ? ? ? 6.3301 -5.0233 -2.131 3.594 2.527 8 bmst000230 1
O9 O ? ? ? ? 11.5054 1.7086 0.951 0.039 -6.121 9 bmst000230 1
O10 O ? ? ? ? 10.0497 0.0918 -1.114 -0.702 -4.654 10 bmst000230 1
O11 O ? ? ? ? 4.5981 -6.0233 -4.152 0.553 1.913 11 bmst000230 1
O12 O ? ? ? ? 2.8660 -5.0233 -4.586 3.639 3.687 12 bmst000230 1
O13 O ? ? ? ? 2.8660 -2.0233 -3.364 -0.751 5.362 13 bmst000230 1
O14 O ? ? ? ? 9.0327 2.4712 2.106 -0.456 -3.178 14 bmst000230 1
O15 O ? ? ? ? 4.5981 -3.0233 -2.479 1.667 4.677 15 bmst000230 1
O16 O ? ? ? ? 7.6962 -1.3893 -1.405 -0.526 0.803 16 bmst000230 1
O17 O ? ? ? ? 5.3301 -2.0233 1.998 1.349 3.112 17 bmst000230 1
O18 O ? ? ? ? 2.0000 -3.5233 -5.497 -0.281 4.850 18 bmst000230 1
O19 O ? ? ? ? 11.9999 2.8882 2.063 -3.424 -3.742 19 bmst000230 1
O20 O ? ? ? ? 11.6378 6.3333 6.464 -4.602 -4.085 20 bmst000230 1
N21 N ? ? ? ? 10.4176 3.5927 3.542 -1.807 -4.465 21 bmst000230 1
N22 N ? ? ? ? 11.8189 4.6107 4.275 -3.959 -3.933 22 bmst000230 1
C23 C ? ? ? ? 8.0622 0.9767 0.266 -0.983 -1.721 23 bmst000230 1
C24 C ? ? ? ? 5.4641 -3.5233 -1.886 1.322 3.430 24 bmst000230 1
C25 C ? ? ? ? 10.0109 2.6791 2.505 -0.767 -4.500 25 bmst000230 1
C26 C ? ? ? ? 8.9282 1.4767 0.682 -0.424 -3.064 26 bmst000230 1
C27 C ? ? ? ? 5.4641 -4.5233 -2.434 2.217 2.312 27 bmst000230 1
C28 C ? ? ? ? 10.5109 1.8131 1.232 -1.091 -5.316 28 bmst000230 1
C29 C ? ? ? ? 9.8417 1.0700 0.135 -1.255 -4.236 29 bmst000230 1
C30 C ? ? ? ? 4.5981 -5.0233 -3.941 1.922 2.204 30 bmst000230 1
C31 C ? ? ? ? 3.7321 -4.5233 -4.631 2.210 3.547 31 bmst000230 1
C32 C ? ? ? ? 3.7321 -3.5233 -3.907 1.530 4.724 32 bmst000230 1
C33 C ? ? ? ? 2.8660 -3.0233 -4.348 0.068 4.950 33 bmst000230 1
C34 C ? ? ? ? 11.4121 3.6972 3.207 -3.091 -4.018 34 bmst000230 1
C35 C ? ? ? ? 11.2311 5.4198 5.640 -3.714 -4.213 35 bmst000230 1
C36 C ? ? ? ? 9.8298 4.4017 4.857 -1.474 -4.736 36 bmst000230 1
C37 C ? ? ? ? 10.2366 5.3152 5.883 -2.345 -4.642 37 bmst000230 1
H38 H ? ? ? ? 6.0762 0.3427 1.666 -0.413 2.175 38 bmst000230 1
H39 H ? ? ? ? 7.6401 -2.5602 -0.374 3.787 2.603 39 bmst000230 1
H40 H ? ? ? ? 6.8671 -4.7133 -2.772 3.939 3.183 40 bmst000230 1
H41 H ? ? ? ? 11.7576 1.1422 -0.012 0.180 -6.045 41 bmst000230 1
H42 H ? ? ? ? 10.6393 -0.0998 -1.651 -1.414 -5.034 42 bmst000230 1
H43 H ? ? ? ? 5.1350 -6.3333 -3.448 0.223 1.322 43 bmst000230 1
H44 H ? ? ? ? 2.8660 -5.6433 -5.091 3.897 4.474 44 bmst000230 1
H45 H ? ? ? ? 2.3291 -1.7133 -2.545 -0.222 5.444 45 bmst000230 1
H46 H ? ? ? ? 12.4355 4.6756 4.044 -4.895 -3.617 46 bmst000230 1
H47 H ? ? ? ? 7.8501 1.5593 -0.821 -1.102 -1.688 47 bmst000230 1
H48 H ? ? ? ? 7.4516 0.8690 0.759 -1.946 -1.553 48 bmst000230 1
H49 H ? ? ? ? 6.0010 -3.8333 -2.086 0.275 3.188 49 bmst000230 1
H50 H ? ? ? ? 10.6300 2.7116 2.979 0.102 -4.965 50 bmst000230 1
H51 H ? ? ? ? 8.4082 1.8144 0.320 0.609 -3.162 51 bmst000230 1
H52 H ? ? ? ? 5.4641 -5.1433 -1.967 1.946 1.367 52 bmst000230 1
H53 H ? ? ? ? 10.7331 1.2343 1.358 -1.992 -5.929 53 bmst000230 1
H54 H ? ? ? ? 9.3599 0.6798 0.035 -2.305 -3.959 54 bmst000230 1
H55 H ? ? ? ? 5.1350 -5.3333 -4.381 2.582 1.443 55 bmst000230 1
H56 H ? ? ? ? 3.7321 -5.1433 -5.662 1.842 3.518 56 bmst000230 1
H57 H ? ? ? ? 3.7321 -2.9033 -4.190 2.060 5.642 57 bmst000230 1
H58 H ? ? ? ? 9.2132 4.3369 5.007 -0.444 -5.042 58 bmst000230 1
H59 H ? ? ? ? 9.8721 5.8168 6.898 -2.051 -4.871 59 bmst000230 1
stop_
loop_
_Atom_nomenclature.Atom_ID
_Atom_nomenclature.Atom_name
_Atom_nomenclature.Naming_system
_Atom_nomenclature.Entry_ID
_Atom_nomenclature.Comp_ID
P1 P1 ? bmst000230 1
P2 P2 ? bmst000230 1
O3 O3 ? bmst000230 1
O4 O4 ? bmst000230 1
O5 O5 ? bmst000230 1
O6 O6 ? bmst000230 1
O7 O7 ? bmst000230 1
O8 O8 ? bmst000230 1
O9 O9 ? bmst000230 1
O10 O10 ? bmst000230 1
O11 O11 ? bmst000230 1
O12 O12 ? bmst000230 1
O13 O13 ? bmst000230 1
O14 O14 ? bmst000230 1
O15 O15 ? bmst000230 1
O16 O16 ? bmst000230 1
O17 O17 ? bmst000230 1
O18 O18 ? bmst000230 1
O19 O19 ? bmst000230 1
O20 O20 ? bmst000230 1
N21 N21 ? bmst000230 1
N22 N22 ? bmst000230 1
C23 C23 ? bmst000230 1
C24 C24 ? bmst000230 1
C25 C25 ? bmst000230 1
C26 C26 ? bmst000230 1
C27 C27 ? bmst000230 1
C28 C28 ? bmst000230 1
C29 C29 ? bmst000230 1
C30 C30 ? bmst000230 1
C31 C31 ? bmst000230 1
C32 C32 ? bmst000230 1
C33 C33 ? bmst000230 1
C34 C34 ? bmst000230 1
C35 C35 ? bmst000230 1
C36 C36 ? bmst000230 1
C37 C37 ? bmst000230 1
H38 H38 ? bmst000230 1
H39 H39 ? bmst000230 1
H40 H40 ? bmst000230 1
H41 H41 ? bmst000230 1
H42 H42 ? bmst000230 1
H43 H43 ? bmst000230 1
H44 H44 ? bmst000230 1
H45 H45 ? bmst000230 1
H46 H46 ? bmst000230 1
H47 H47 ? bmst000230 1
H48 H48 ? bmst000230 1
H49 H49 ? bmst000230 1
H50 H50 ? bmst000230 1
H51 H51 ? bmst000230 1
H52 H52 ? bmst000230 1
H53 H53 ? bmst000230 1
H54 H54 ? bmst000230 1
H55 H55 ? bmst000230 1
H56 H56 ? bmst000230 1
H57 H57 ? bmst000230 1
H58 H58 ? bmst000230 1
H59 H59 ? bmst000230 1
stop_
loop_
_Chem_comp_bond.ID
_Chem_comp_bond.Type
_Chem_comp_bond.Value_order
_Chem_comp_bond.Atom_ID_1
_Chem_comp_bond.Atom_ID_2
_Chem_comp_bond.Details
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 covalent SING P1 O3 ? bmst000230 1
2 covalent SING P1 O4 ? bmst000230 1
3 covalent SING P1 O6 ? bmst000230 1
4 covalent DOUB P1 O16 ? bmst000230 1
5 covalent SING P2 O3 ? bmst000230 1
6 covalent SING P2 O5 ? bmst000230 1
7 covalent SING P2 O7 ? bmst000230 1
8 covalent DOUB P2 O17 ? bmst000230 1
9 covalent SING O4 C23 ? bmst000230 1
10 covalent SING C24 O5 ? bmst000230 1
11 covalent SING O6 H38 ? bmst000230 1
12 covalent SING O7 H39 ? bmst000230 1
13 covalent SING C27 O8 ? bmst000230 1
14 covalent SING O8 H40 ? bmst000230 1
15 covalent SING C28 O9 ? bmst000230 1
16 covalent SING O9 H41 ? bmst000230 1
17 covalent SING C29 O10 ? bmst000230 1
18 covalent SING O10 H42 ? bmst000230 1
19 covalent SING C30 O11 ? bmst000230 1
20 covalent SING O11 H43 ? bmst000230 1
21 covalent SING C31 O12 ? bmst000230 1
22 covalent SING O12 H44 ? bmst000230 1
23 covalent SING O13 C33 ? bmst000230 1
24 covalent SING O13 H45 ? bmst000230 1
25 covalent SING O14 C25 ? bmst000230 1
26 covalent SING O14 C26 ? bmst000230 1
27 covalent SING O15 C24 ? bmst000230 1
28 covalent SING O15 C32 ? bmst000230 1
29 covalent DOUB O18 C33 ? bmst000230 1
30 covalent DOUB O19 C34 ? bmst000230 1
31 covalent DOUB O20 C35 ? bmst000230 1
32 covalent SING C25 N21 ? bmst000230 1
33 covalent SING N21 C34 ? bmst000230 1
34 covalent SING N21 C36 ? bmst000230 1
35 covalent SING N22 C34 ? bmst000230 1
36 covalent SING N22 C35 ? bmst000230 1
37 covalent SING N22 H46 ? bmst000230 1
38 covalent SING C26 C23 ? bmst000230 1
39 covalent SING C23 H47 ? bmst000230 1
40 covalent SING C23 H48 ? bmst000230 1
41 covalent SING C24 C27 ? bmst000230 1
42 covalent SING C24 H49 ? bmst000230 1
43 covalent SING C25 C28 ? bmst000230 1
44 covalent SING C25 H50 ? bmst000230 1
45 covalent SING C26 C29 ? bmst000230 1
46 covalent SING C26 H51 ? bmst000230 1
47 covalent SING C27 C30 ? bmst000230 1
48 covalent SING C27 H52 ? bmst000230 1
49 covalent SING C28 C29 ? bmst000230 1
50 covalent SING C28 H53 ? bmst000230 1
51 covalent SING C29 H54 ? bmst000230 1
52 covalent SING C30 C31 ? bmst000230 1
53 covalent SING C30 H55 ? bmst000230 1
54 covalent SING C31 C32 ? bmst000230 1
55 covalent SING C31 H56 ? bmst000230 1
56 covalent SING C32 C33 ? bmst000230 1
57 covalent SING C32 H57 ? bmst000230 1
58 covalent SING C35 C37 ? bmst000230 1
59 covalent DOUB C36 C37 ? bmst000230 1
60 covalent SING C36 H58 ? bmst000230 1
61 covalent SING C37 H59 ? bmst000230 1
stop_
loop_
_Chem_comp_db_link.Author_supplied
_Chem_comp_db_link.Database_code
_Chem_comp_db_link.Accession_code
_Chem_comp_db_link.Accession_code_type
_Chem_comp_db_link.Entry_mol_code
_Chem_comp_db_link.Entry_mol_name
_Chem_comp_db_link.Entry_experimental_method
_Chem_comp_db_link.Entry_relation_type
_Chem_comp_db_link.Entry_details
_Chem_comp_db_link.Entry_ID
_Chem_comp_db_link.Comp_ID
no PubChem 160632 sid ? UDPglucuronate ? 'matching entry' ? bmst000230 1
no PubChem 3467 sid ? UDPglucuronate ? 'matching entry' ? bmst000230 1
no PubChem 17473 cid ? UDPglucuronate ? 'matching entry' ? bmst000230 1
no KEGG C00167 'compound ID' ? UDPglucuronate ? 'matching entry' ? bmst000230 1
no ChemIDplus 002616640 ? ? UDPglucuronate ? 'matching entry' ? bmst000230 1
no 'CAS Registry' 2616-64-0 'registry number' ? UDPglucuronate ? 'matching entry' ? bmst000230 1
no 'CAS Registry' 3545-73-1 'registry number' ? UDPglucuronate ? 'matching entry' ? bmst000230 1
no 'CAS Registry' 5918-40-1 'registry number' ? UDPglucuronate ? 'matching entry' ? bmst000230 1
no 'CAS Registry' 14520-48-0 'registry number' ? UDPglucuronate ? 'matching entry' ? bmst000230 1
no 'CAS Registry' 30329-32-9 'registry number' ? UDPglucuronate ? 'matching entry' ? bmst000230 1
stop_
loop_
_Chem_comp_citation.Citation_ID
_Chem_comp_citation.Citation_label
_Chem_comp_citation.Entry_ID
_Chem_comp_citation.Comp_ID
1 $citations bmst000230 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID bmst000230
_Software.ID 1
_Software.Name Gaussian
_Software.Version ?
_Software.Details ?
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Gaussian, Inc.' ? http://www.gaussian.com/home.htm bmst000230 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'geometry optimization' bmst000230 1
'chemical shift calculation' bmst000230 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 bmst000230
_Chem_shift_reference.ID 1
_Chem_shift_reference.Details ?
loop_
_Chem_shift_ref.Atom_type
_Chem_shift_ref.Atom_isotope_number
_Chem_shift_ref.Mol_common_name
_Chem_shift_ref.Atom_group
_Chem_shift_ref.Chem_shift_units
_Chem_shift_ref.Chem_shift_val
_Chem_shift_ref.Ref_method
_Chem_shift_ref.Ref_type
_Chem_shift_ref.Indirect_shift_ratio
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
H 1 TMS 'methyl protons' ppm 0.00 na direct ? bmst000230 1
C 13 TMS 'methyl carbons' ppm 0.00 na direct ? bmst000230 1
N 15 'ammonia pentamer' nitrogen ppm 0.00 na direct ? bmst000230 1
P 31 'phosphoric acid' phosphorus ppm 0.00 na direct ? bmst000230 1
stop_
save_
save_chem_shifts_calc_type
_Chem_shifts_calc_type.Sf_category chem_shifts_calc_type
_Chem_shifts_calc_type.Sf_framecode chem_shifts_calc_type
_Chem_shifts_calc_type.Entry_ID bmst000230
_Chem_shifts_calc_type.ID 1
_Chem_shifts_calc_type.Calculation_level 'Density Functional Theory'
_Chem_shifts_calc_type.Quantum_mechanical_method GIAO
_Chem_shifts_calc_type.Quantum_mechanical_theory_level B3LYP
_Chem_shifts_calc_type.Quantum_mechanical_basis_set 3-21g**
_Chem_shifts_calc_type.Chem_shift_nucleus ?
_Chem_shifts_calc_type.Chem_shift_reference_ID 1
_Chem_shifts_calc_type.Chem_shift_reference_label $chem_shift_reference
_Chem_shifts_calc_type.Details
;
Theoretical Chemical shift referencing and correction:
1H chemical shifts
Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g*
level of theory.
The chemical shielding of TMS was calculated at the pbe1pbe/3-21g*
level of theory using the GIAO method.
The chemical shielding of TMS was used as the reference (0 ppm) to
obtain all other chemical shifts.
A series of small organic molecules were optimized and the chemical
shieldings were calculated in the same manner as that for TMS.
To correct for biases arising from the applied level of theory, especially
the bias from the small basis set size, a linear regression analysis was used.
The slope and intercept from this regression was used to correct the calculated
chemical shifts.
The chemical shift was calculated by subtracting the chemical shielding value
of the compound of interest from that of TMS and applying the slope and intercept
corrections obtained from the regression analysis.
corrected_shift=((TMS_shielding - uncorrected_shielding)+1.006)/0.963
13C chemical shifts:
Tetramethylsilane (TMS) was geometry optimized at the B3LYP/6-311+g*
level of theory.
The chemical shielding of TMS was calculated at the pbe1pbe/3-21g*
level of theory using the GIAO method.
The chemical shielding of TMS was used as the reference (0 ppm) to
obtain all other chemical shifts.
A series of small organic molecules were optimized and the chemical
shieldings were calculated in the same manner as that for TMS.
To correct for biases arising from the applied level of theory, especially the
bias from the small basis set size, a linear regression analysis of theoretical
versus experimental chemical shifts was used. The slope and intercept from this
regression was used to correct the calculated chemical shifts.
The chemical shift was calculated by subtracting the chemical shielding value
of the compound of interest from that of TMS and applying the slope and intercept
corrections obtained from the regression analysis.
Corrected_shift=((TMS_shielding - uncorrected shielding) -4.53)/0.85
15N chemical shifts:
A cyclic pentamer of ammonia (NH3_5) was geometry optimized at the B3LYP/6-311+g*
level of theory.
The chemical shielding of NH3_5 was calculated at the pbe1pbe/3-21g*
level of theory using the GIAO method.
The chemical shielding of NH3_5 was used as the reference (0 ppm) to
obtain all other chemical shifts.
A series of small organic molecules were optimized and the chemical
shieldings were calculated in the same manner as that for NH3_5.
To correct for biases arising from the applied level of theory, especially
the bias from the small basis set size, a linear regression analysis was used.
The slope and intercept from this regression was used to correct the calculated
chemical shifts.
The chemical shift was calculated by subtracting the chemical shielding value
of the compound of interest from that of NH3_5 and applying the slope and intercept
corrections obtained from the regression analysis.
Corrected_shift=((NH_3_5_shielding - uncorrected_shielding)+10.2)/0.9088
31P chemical shifts:
Phosphoric acid (H3PO4) was geometry optimized at the B3LYP/6-311+g*
level of theory.
The chemical shielding of H3PO4 was calculated at the pbe1pbe/3-21g*
level of theory using the GIAO method.
The chemical shielding of H3PO4 was used as the reference (0 ppm) to
obtain all other chemical shifts.
No correction for linear bias or offset was applied to calculated
31P chemical shifts.
The chemical shift was calculated by subtracting the chemical shielding value
of the compound of interest from that of H3PO4.
Shift=(H3PO4_shielding - shielding)
;
loop_
_Chem_shifts_calc_software.Software_ID
_Chem_shifts_calc_software.Software_label
_Chem_shifts_calc_software.Entry_ID
_Chem_shifts_calc_software.Chem_shifts_calc_type_ID
1 $software_1 bmst000230 1
stop_
save_
#################################
# Theoretical chemical shifts #
#################################
save_theoretical_chem_shifts
_Theoretical_chem_shift_list.Sf_category theoretical_chem_shifts
_Theoretical_chem_shift_list.Sf_framecode theoretical_chem_shifts
_Theoretical_chem_shift_list.Entry_ID bmst000230
_Theoretical_chem_shift_list.ID 1
_Theoretical_chem_shift_list.Chem_shifts_calc_type_ID 1
_Theoretical_chem_shift_list.Chem_shifts_calc_type_label $chem_shifts_calc_type
_Theoretical_chem_shift_list.Model_atomic_coordinates_ID 1
_Theoretical_chem_shift_list.Model_atomic_coordinates_label $conformer_family_coord_set_1
_Theoretical_chem_shift_list.Fermi_contact_spin_density_units ?
_Theoretical_chem_shift_list.Chem_shift_1H_err ?
_Theoretical_chem_shift_list.Chem_shift_2H_err ?
_Theoretical_chem_shift_list.Chem_shift_13C_err ?
_Theoretical_chem_shift_list.Chem_shift_15N_err ?
_Theoretical_chem_shift_list.Chem_shift_19F_err ?
_Theoretical_chem_shift_list.Chem_shift_31P_err ?
_Theoretical_chem_shift_list.Details ?
_Theoretical_chem_shift_list.Text_data_format ?
_Theoretical_chem_shift_list.Text_data ?
loop_
_Theoretical_chem_shift.ID
_Theoretical_chem_shift.Entity_assembly_ID
_Theoretical_chem_shift.Entity_ID
_Theoretical_chem_shift.Comp_index_ID
_Theoretical_chem_shift.Comp_ID
_Theoretical_chem_shift.Atom_ID
_Theoretical_chem_shift.Atom_type
_Theoretical_chem_shift.Fermi_contact_spin_density
_Theoretical_chem_shift.Val
_Theoretical_chem_shift.Val_err
_Theoretical_chem_shift.Auth_seq_ID
_Theoretical_chem_shift.Auth_comp_ID
_Theoretical_chem_shift.Auth_atom_ID
_Theoretical_chem_shift.Entry_ID
_Theoretical_chem_shift.Theoretical_chem_shift_list_ID
1 1 1 1 1 P1 P ? -11.455 ? UDPglucuronate ? ? bmst000230 1
2 1 1 1 1 P2 P ? -10.478 ? UDPglucuronate ? ? bmst000230 1
3 1 1 1 1 N21 N ? 156.765 ? UDPglucuronate ? ? bmst000230 1
4 1 1 1 1 N22 N ? 166.146 ? UDPglucuronate ? ? bmst000230 1
5 1 1 1 1 C23 C ? 74.143 ? UDPglucuronate ? ? bmst000230 1
6 1 1 1 1 C24 C ? 103.011 ? UDPglucuronate ? ? bmst000230 1
7 1 1 1 1 C25 C ? 110.130 ? UDPglucuronate ? ? bmst000230 1
8 1 1 1 1 C26 C ? 89.105 ? UDPglucuronate ? ? bmst000230 1
9 1 1 1 1 C27 C ? 69.865 ? UDPglucuronate ? ? bmst000230 1
10 1 1 1 1 C28 C ? 77.770 ? UDPglucuronate ? ? bmst000230 1
11 1 1 1 1 C29 C ? 77.951 ? UDPglucuronate ? ? bmst000230 1
12 1 1 1 1 C30 C ? 71.673 ? UDPglucuronate ? ? bmst000230 1
13 1 1 1 1 C31 C ? 73.766 ? UDPglucuronate ? ? bmst000230 1
14 1 1 1 1 C32 C ? 85.650 ? UDPglucuronate ? ? bmst000230 1
15 1 1 1 1 C33 C ? 174.834 ? UDPglucuronate ? ? bmst000230 1
16 1 1 1 1 C34 C ? 157.140 ? UDPglucuronate ? ? bmst000230 1
17 1 1 1 1 C35 C ? 166.920 ? UDPglucuronate ? ? bmst000230 1
18 1 1 1 1 C36 C ? 151.728 ? UDPglucuronate ? ? bmst000230 1
19 1 1 1 1 C37 C ? 108.878 ? UDPglucuronate ? ? bmst000230 1
20 1 1 1 1 H38 H ? 7.512 ? UDPglucuronate ? ? bmst000230 1
21 1 1 1 1 H39 H ? 9.282 ? UDPglucuronate ? ? bmst000230 1
22 1 1 1 1 H40 H ? 5.310 ? UDPglucuronate ? ? bmst000230 1
23 1 1 1 1 H41 H ? 3.515 ? UDPglucuronate ? ? bmst000230 1
24 1 1 1 1 H42 H ? 0.962 ? UDPglucuronate ? ? bmst000230 1
25 1 1 1 1 H43 H ? 2.338 ? UDPglucuronate ? ? bmst000230 1
26 1 1 1 1 H44 H ? 0.922 ? UDPglucuronate ? ? bmst000230 1
27 1 1 1 1 H45 H ? 9.632 ? UDPglucuronate ? ? bmst000230 1
28 1 1 1 1 H46 H ? 7.233 ? UDPglucuronate ? ? bmst000230 1
29 1 1 1 1 H47 H ? 5.543 ? UDPglucuronate ? ? bmst000230 1
30 1 1 1 1 H48 H ? 5.598 ? UDPglucuronate ? ? bmst000230 1
31 1 1 1 1 H49 H ? 6.786 ? UDPglucuronate ? ? bmst000230 1
32 1 1 1 1 H50 H ? 6.051 ? UDPglucuronate ? ? bmst000230 1
33 1 1 1 1 H51 H ? 5.492 ? UDPglucuronate ? ? bmst000230 1
34 1 1 1 1 H52 H ? 5.605 ? UDPglucuronate ? ? bmst000230 1
35 1 1 1 1 H53 H ? 4.923 ? UDPglucuronate ? ? bmst000230 1
36 1 1 1 1 H54 H ? 5.823 ? UDPglucuronate ? ? bmst000230 1
37 1 1 1 1 H55 H ? 5.292 ? UDPglucuronate ? ? bmst000230 1
38 1 1 1 1 H56 H ? 5.680 ? UDPglucuronate ? ? bmst000230 1
39 1 1 1 1 H57 H ? 5.171 ? UDPglucuronate ? ? bmst000230 1
40 1 1 1 1 H58 H ? 8.349 ? UDPglucuronate ? ? bmst000230 1
41 1 1 1 1 H59 H ? 6.825 ? UDPglucuronate ? ? bmst000230 1
stop_
save_
#####################################
# Conformer family coordinate set #
#####################################
save_conformer_family_coord_set_1
_Conformer_family_coord_set.Sf_category conformer_family_coord_set
_Conformer_family_coord_set.Sf_framecode conformer_family_coord_set_1
_Conformer_family_coord_set.Entry_ID bmst000230
_Conformer_family_coord_set.ID 1
_Conformer_family_coord_set.Details ?
loop_
_Conformer_family_software.Software_ID
_Conformer_family_software.Software_label
_Conformer_family_software.Entry_ID
_Conformer_family_software.Conformer_family_coord_set_ID
1 $software_1 bmst000230 1
stop_
loop_
_Atom_site.Model_ID
_Atom_site.ID
_Atom_site.Label_entity_assembly_ID
_Atom_site.Label_entity_ID
_Atom_site.Label_comp_index_ID
_Atom_site.Label_comp_ID
_Atom_site.Label_atom_ID
_Atom_site.Auth_seq_ID
_Atom_site.Auth_comp_ID
_Atom_site.Auth_atom_ID
_Atom_site.Type_symbol
_Atom_site.Cartn_x
_Atom_site.Cartn_y
_Atom_site.Cartn_z
_Atom_site.Entry_ID
_Atom_site.Conformer_family_coord_set_ID
1 1 1 1 1 1 P1 1 1 P1 P 0.021 -0.114 0.764 bmst000230 1
1 2 1 1 1 1 P2 1 1 P2 P 0.698 1.933 2.725 bmst000230 1
1 3 1 1 1 1 O3 1 1 O3 O 0.257 1.437 1.217 bmst000230 1
1 4 1 1 1 1 O4 1 1 O4 O 0.677 -0.053 -0.687 bmst000230 1
1 5 1 1 1 1 O5 1 1 O5 O -0.491 1.434 3.689 bmst000230 1
1 6 1 1 1 1 O6 1 1 O6 O 0.978 -0.959 1.722 bmst000230 1
1 7 1 1 1 1 O7 1 1 O7 O 0.583 3.502 2.612 bmst000230 1
1 8 1 1 1 1 O8 1 1 O8 O -2.131 3.594 2.527 bmst000230 1
1 9 1 1 1 1 O9 1 1 O9 O 0.951 0.039 -6.121 bmst000230 1
1 10 1 1 1 1 O10 1 1 O10 O -1.114 -0.702 -4.654 bmst000230 1
1 11 1 1 1 1 O11 1 1 O11 O -4.152 0.553 1.913 bmst000230 1
1 12 1 1 1 1 O12 1 1 O12 O -4.586 3.639 3.687 bmst000230 1
1 13 1 1 1 1 O13 1 1 O13 O -3.364 -0.751 5.362 bmst000230 1
1 14 1 1 1 1 O14 1 1 O14 O 2.106 -0.456 -3.178 bmst000230 1
1 15 1 1 1 1 O15 1 1 O15 O -2.479 1.667 4.677 bmst000230 1
1 16 1 1 1 1 O16 1 1 O16 O -1.405 -0.526 0.803 bmst000230 1
1 17 1 1 1 1 O17 1 1 O17 O 1.998 1.349 3.112 bmst000230 1
1 18 1 1 1 1 O18 1 1 O18 O -5.497 -0.281 4.850 bmst000230 1
1 19 1 1 1 1 O19 1 1 O19 O 2.063 -3.424 -3.742 bmst000230 1
1 20 1 1 1 1 O20 1 1 O20 O 6.464 -4.602 -4.085 bmst000230 1
1 21 1 1 1 1 N21 1 1 N21 N 3.542 -1.807 -4.465 bmst000230 1
1 22 1 1 1 1 N22 1 1 N22 N 4.275 -3.959 -3.933 bmst000230 1
1 23 1 1 1 1 C23 1 1 C23 C 0.266 -0.983 -1.721 bmst000230 1
1 24 1 1 1 1 C24 1 1 C24 C -1.886 1.322 3.430 bmst000230 1
1 25 1 1 1 1 C25 1 1 C25 C 2.505 -0.767 -4.500 bmst000230 1
1 26 1 1 1 1 C26 1 1 C26 C 0.682 -0.424 -3.064 bmst000230 1
1 27 1 1 1 1 C27 1 1 C27 C -2.434 2.217 2.312 bmst000230 1
1 28 1 1 1 1 C28 1 1 C28 C 1.232 -1.091 -5.316 bmst000230 1
1 29 1 1 1 1 C29 1 1 C29 C 0.135 -1.255 -4.236 bmst000230 1
1 30 1 1 1 1 C30 1 1 C30 C -3.941 1.922 2.204 bmst000230 1
1 31 1 1 1 1 C31 1 1 C31 C -4.631 2.210 3.547 bmst000230 1
1 32 1 1 1 1 C32 1 1 C32 C -3.907 1.530 4.724 bmst000230 1
1 33 1 1 1 1 C33 1 1 C33 C -4.348 0.068 4.950 bmst000230 1
1 34 1 1 1 1 C34 1 1 C34 C 3.207 -3.091 -4.018 bmst000230 1
1 35 1 1 1 1 C35 1 1 C35 C 5.640 -3.714 -4.213 bmst000230 1
1 36 1 1 1 1 C36 1 1 C36 C 4.857 -1.474 -4.736 bmst000230 1
1 37 1 1 1 1 C37 1 1 C37 C 5.883 -2.345 -4.642 bmst000230 1
1 38 1 1 1 1 H38 1 1 H38 H 1.666 -0.413 2.175 bmst000230 1
1 39 1 1 1 1 H39 1 1 H39 H -0.374 3.787 2.603 bmst000230 1
1 40 1 1 1 1 H40 1 1 H40 H -2.772 3.939 3.183 bmst000230 1
1 41 1 1 1 1 H41 1 1 H41 H -0.012 0.180 -6.045 bmst000230 1
1 42 1 1 1 1 H42 1 1 H42 H -1.651 -1.414 -5.034 bmst000230 1
1 43 1 1 1 1 H43 1 1 H43 H -3.448 0.223 1.322 bmst000230 1
1 44 1 1 1 1 H44 1 1 H44 H -5.091 3.897 4.474 bmst000230 1
1 45 1 1 1 1 H45 1 1 H45 H -2.545 -0.222 5.444 bmst000230 1
1 46 1 1 1 1 H46 1 1 H46 H 4.044 -4.895 -3.617 bmst000230 1
1 47 1 1 1 1 H47 1 1 H47 H -0.821 -1.102 -1.688 bmst000230 1
1 48 1 1 1 1 H48 1 1 H48 H 0.759 -1.946 -1.553 bmst000230 1
1 49 1 1 1 1 H49 1 1 H49 H -2.086 0.275 3.188 bmst000230 1
1 50 1 1 1 1 H50 1 1 H50 H 2.979 0.102 -4.965 bmst000230 1
1 51 1 1 1 1 H51 1 1 H51 H 0.320 0.609 -3.162 bmst000230 1
1 52 1 1 1 1 H52 1 1 H52 H -1.967 1.946 1.367 bmst000230 1
1 53 1 1 1 1 H53 1 1 H53 H 1.358 -1.992 -5.929 bmst000230 1
1 54 1 1 1 1 H54 1 1 H54 H 0.035 -2.305 -3.959 bmst000230 1
1 55 1 1 1 1 H55 1 1 H55 H -4.381 2.582 1.443 bmst000230 1
1 56 1 1 1 1 H56 1 1 H56 H -5.662 1.842 3.518 bmst000230 1
1 57 1 1 1 1 H57 1 1 H57 H -4.190 2.060 5.642 bmst000230 1
1 58 1 1 1 1 H58 1 1 H58 H 5.007 -0.444 -5.042 bmst000230 1
1 59 1 1 1 1 H59 1 1 H59 H 6.898 -2.051 -4.871 bmst000230 1
stop_
save_