data_bmst000039
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID bmst000039
_Entry.Title betaine
_Entry.Version_type update
_Entry.Submission_date 2007-01-05
_Entry.Accession_date 2007-01-05
_Entry.Last_release_date 2011-09-14
_Entry.Original_release_date 2007-01-05
_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 betaine
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. ? bmst000039
2 John Markley L. ? bmst000039
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 bmst000039
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
other_data_list 1 bmst000039
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'theoretical chemical shifts' 1 bmst000039
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 . . 2007-01-05 2007-01-05 original BMRB 'Original theoretical calculations from NMRFAM' bmst000039
2 . . 2008-11-18 2008-11-18 update BMRB 'updated the file to match latest NMR STAR dictionary' bmst000039
3 . . 2008-11-25 2008-11-25 update BMRB 'fixed enumerations: N should be no' bmst000039
4 . . 2010-09-16 2010-09-16 update BMRB 'Removed Shielding_tensor_list_ID and Shielding_tensor_list_label from theoretical_chem_shifts' bmst000039
5 . . 2011-09-14 2011-09-14 update BMRB 'Partially brought up to date with latest Dictionary' bmst000039
6 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmst000039
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 . . betaine_3985_opt.pdb x-chemical/x-pdb 'Name of the file containing the atomic coordinates' bmst000039
2 . . betaine_3985.g03.shifts text/plain 'Name of the file containing theoretical chemical shift data' bmst000039
stop_
save_
###############
# Citations #
###############
save_citations
_Citation.Sf_category citations
_Citation.Sf_framecode citations
_Citation.Entry_ID bmst000039
_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. ? bmst000039 1
2 T. Barrett T. ? ? bmst000039 1
3 D. Benson D. A. ? bmst000039 1
4 S. Bryant S. H. ? bmst000039 1
5 K. Canese K. ? ? bmst000039 1
6 V. Chetvenin V. ? ? bmst000039 1
7 D. Church D. M. ? bmst000039 1
8 M. DiCuccio M. ? ? bmst000039 1
9 R. Edgar R. ? ? bmst000039 1
10 S. Federhen S. ? ? bmst000039 1
11 L. Geer L. Y. ? bmst000039 1
12 W. Helmberg W. ? ? bmst000039 1
13 Y. Kapustin Y. ? ? bmst000039 1
14 D. Kenton D. L. ? bmst000039 1
15 O. Khovayko O. ? ? bmst000039 1
16 D. Lipman D. J. ? bmst000039 1
17 T. Madden T. L. ? bmst000039 1
18 D. Maglott D. R. ? bmst000039 1
19 J. Ostell J. ? ? bmst000039 1
20 K. Pruitt K. D. ? bmst000039 1
21 G. Schuler G. D. ? bmst000039 1
22 L. Schriml L. M. ? bmst000039 1
23 E. Sequeira E. ? ? bmst000039 1
24 S. Sherry S. T. ? bmst000039 1
25 K. Sirotkin K. ? ? bmst000039 1
26 A. Souvorov A. ? ? bmst000039 1
27 G. Starchenko G. ? ? bmst000039 1
28 T. Suzek T. O. ? bmst000039 1
29 R. Tatusov R. ? ? bmst000039 1
30 T. Tatusova T. A. ? bmst000039 1
31 L. Bagner L. ? ? bmst000039 1
32 E. Yaschenko E. ? ? bmst000039 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID bmst000039
_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 $betaine yes native no no ? ? ? bmst000039 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_betaine
_Entity.Sf_category entity
_Entity.Sf_framecode betaine
_Entity.Entry_ID bmst000039
_Entity.ID 1
_Entity.BMRB_code ?
_Entity.Name betaine
_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 bmst000039 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 bmst000039
_Chem_comp.ID 1
_Chem_comp.Provenance PubChem
_Chem_comp.Name betaine
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code ?
_Chem_comp.PDB_code ?
_Chem_comp.InChI_code InChI=1/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3
_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 no
_Chem_comp.Formula 'C5 H11 N O2'
_Chem_comp.Formula_weight 117.1463400000
_Chem_comp.Formula_mono_iso_wt_nat 117.078978603
_Chem_comp.Formula_mono_iso_wt_13C 122.095752792
_Chem_comp.Formula_mono_iso_wt_15N 118.076013496
_Chem_comp.Formula_mono_iso_wt_13C_15N 122.095752792
_Chem_comp.Image_file_name bmst000039.png
_Chem_comp.Image_file_format png
_Chem_comp.Topo_file_name ?
_Chem_comp.Topo_file_format ?
_Chem_comp.Struct_file_name bmst000039.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
'BRN 3537113' synonym bmst000039 1
'Trimethylaminoacetic acid' synonym bmst000039 1
Oxyneurine synonym bmst000039 1
Betaine synonym bmst000039 1
Trimethylglycocoll synonym bmst000039 1
Trimethylaminoacetate synonym bmst000039 1
'(Carboxymethyl)trimethylammonium hydroxide, inner salt' synonym bmst000039 1
'Rubrine C' synonym bmst000039 1
'Loramine AMB 13' synonym bmst000039 1
Glycylbetaine synonym bmst000039 1
'Glycine, trimethylbetaine' synonym bmst000039 1
BETAINE synonym bmst000039 1
Lycine synonym bmst000039 1
Jortaine synonym bmst000039 1
'Glycocoll betaine' synonym bmst000039 1
AI3-52598 synonym bmst000039 1
Trimethylglycine synonym bmst000039 1
'Methanaminium, 1-carboxy-N,N,N-trimethyl-, hydroxide, inner salt' synonym bmst000039 1
alpha-Earleine synonym bmst000039 1
'Methanaminium, 1-carboxy-N,N,N-trimethyl-, inner salt' synonym bmst000039 1
'Glycine betaine' synonym bmst000039 1
'2-(Trimethylammonio)ethanoic acid, hydroxide, inner salt' synonym bmst000039 1
Abromine synonym bmst000039 1
AI3-24187 synonym bmst000039 1
'Glykokollbetain [German]' synonym bmst000039 1
'1-Carboxy-N,N,N-trimethylmethanaminium hydroxide, inner salt' synonym bmst000039 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
2-trimethylammonioacetate IUPAC bmst000039 1
2-trimethylammonioacetate IUPAC_TRADITIONAL bmst000039 1
2-trimethylammonioacetate IUPAC_CAS bmst000039 1
2-trimethylammonioacetate IUPAC_OPENEYE bmst000039 1
2-trimethylammonioethanoate IUPAC_SYSTEMATIC bmst000039 1
stop_
loop_
_Chem_comp_SMILES.Type
_Chem_comp_SMILES.String
_Chem_comp_SMILES.Entry_ID
_Chem_comp_SMILES.Comp_ID
Isomeric C[N+](C)(C)CC(=O)[O-] bmst000039 1
Canonical C[N+](C)(C)CC(=O)[O-] bmst000039 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
C1 C ? ? ? ? 2.0000 -0.4330 1.229 -2.046 0.000 1 bmst000039 1
N2 N ? ? ? ? 2.8660 0.0670 0.786 -0.619 0.000 2 bmst000039 1
C3 C ? ? ? ? 3.7321 0.5670 -0.754 -0.549 0.000 3 bmst000039 1
C4 C ? ? ? ? 4.5981 0.0670 -1.405 0.901 0.000 4 bmst000039 1
O5 O ? ? ? ? 4.5981 -0.9330 -2.635 0.811 0.000 5 bmst000039 1
O6 O ? ? ? ? 5.4641 0.5670 -0.618 1.882 0.000 6 bmst000039 1
C7 C ? ? ? ? 2.3660 0.9330 1.311 0.077 1.228 7 bmst000039 1
C8 C ? ? ? ? 3.3660 -0.7990 1.311 0.077 -1.228 8 bmst000039 1
H9 H ? ? ? ? 1.6900 0.1039 0.839 -2.540 -0.892 9 bmst000039 1
H10 H ? ? ? ? 1.4631 -0.7430 0.839 -2.540 0.892 10 bmst000039 1
H11 H ? ? ? ? 2.3100 -0.9699 2.322 -2.087 0.000 11 bmst000039 1
H12 H ? ? ? ? 4.1306 1.0419 -1.080 -1.096 -0.889 12 bmst000039 1
H13 H ? ? ? ? 3.3335 1.0419 -1.080 -1.096 0.889 13 bmst000039 1
H14 H ? ? ? ? 2.9030 1.2430 0.943 -0.456 2.107 14 bmst000039 1
H15 H ? ? ? ? 2.0560 1.4699 2.403 0.054 1.205 15 bmst000039 1
H16 H ? ? ? ? 1.8291 0.6230 0.915 1.094 1.193 16 bmst000039 1
H17 H ? ? ? ? 2.8291 -1.1090 2.403 0.054 -1.205 17 bmst000039 1
H18 H ? ? ? ? 3.6760 -1.3360 0.943 -0.456 -2.107 18 bmst000039 1
H19 H ? ? ? ? 3.9030 -0.4890 0.915 1.094 -1.193 19 bmst000039 1
stop_
loop_
_Atom_nomenclature.Atom_ID
_Atom_nomenclature.Atom_name
_Atom_nomenclature.Naming_system
_Atom_nomenclature.Entry_ID
_Atom_nomenclature.Comp_ID
C1 C1 ? bmst000039 1
N2 N2 ? bmst000039 1
C3 C3 ? bmst000039 1
C4 C4 ? bmst000039 1
O5 O5 ? bmst000039 1
O6 O6 ? bmst000039 1
C7 C7 ? bmst000039 1
C8 C8 ? bmst000039 1
H9 H9 ? bmst000039 1
H10 H10 ? bmst000039 1
H11 H11 ? bmst000039 1
H12 H12 ? bmst000039 1
H13 H13 ? bmst000039 1
H14 H14 ? bmst000039 1
H15 H15 ? bmst000039 1
H16 H16 ? bmst000039 1
H17 H17 ? bmst000039 1
H18 H18 ? bmst000039 1
H19 H19 ? bmst000039 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 C1 N2 ? bmst000039 1
2 covalent SING C1 H9 ? bmst000039 1
3 covalent SING C1 H10 ? bmst000039 1
4 covalent SING C1 H11 ? bmst000039 1
5 covalent SING N2 C3 ? bmst000039 1
6 covalent SING N2 C7 ? bmst000039 1
7 covalent SING N2 C8 ? bmst000039 1
8 covalent SING C3 C4 ? bmst000039 1
9 covalent SING C3 H12 ? bmst000039 1
10 covalent SING C3 H13 ? bmst000039 1
11 covalent DOUB C4 O5 ? bmst000039 1
12 covalent SING C4 O6 ? bmst000039 1
13 covalent SING C7 H14 ? bmst000039 1
14 covalent SING C7 H15 ? bmst000039 1
15 covalent SING C7 H16 ? bmst000039 1
16 covalent SING C8 H17 ? bmst000039 1
17 covalent SING C8 H18 ? bmst000039 1
18 covalent SING C8 H19 ? bmst000039 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 150977 sid ? betaine ? 'matching entry' ? bmst000039 1
no PubChem 247 cid ? betaine ? 'matching entry' ? bmst000039 1
no PubChem 3985 sid ? betaine ? 'matching entry' ? bmst000039 1
no KEGG C00719 'compound ID' ? betaine ? 'matching entry' ? bmst000039 1
no 'CAS Registry' 107-43-7 'registry number' ? betaine ? 'matching entry' ? bmst000039 1
no 'CAS Registry' 11042-12-9 'registry number' ? betaine ? 'matching entry' ? bmst000039 1
no 'CAS Registry' 24980-93-6 'registry number' ? betaine ? 'matching entry' ? bmst000039 1
no 'CAS Registry' 45631-77-4 'registry number' ? betaine ? 'matching entry' ? bmst000039 1
no 'CAS Registry' 590-30-7 'registry number' ? betaine ? 'matching entry' ? bmst000039 1
no 'CAS Registry' 590-46-5 'registry number' ? betaine ? 'matching entry' ? bmst000039 1
no CHEBI 17750 ? ? betaine ? 'matching entry' ? bmst000039 1
no EINECS 203-490-6 ? ? betaine ? 'matching entry' ? bmst000039 1
no NSC 166511 ? ? betaine ? 'matching entry' ? bmst000039 1
no 'Beilstein Handbook Reference' 4-04-00-02369 ? ? betaine ? 'matching entry' ? bmst000039 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 bmst000039 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID bmst000039
_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 bmst000039 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'geometry optimization' bmst000039 1
'chemical shift calculation' bmst000039 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 bmst000039
_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 ? bmst000039 1
C 13 TMS 'methyl carbons' ppm 0.00 na direct ? bmst000039 1
N 15 'ammonia pentamer' nitrogen ppm 0.00 na direct ? bmst000039 1
P 31 'phosphoric acid' phosphorus ppm 0.00 na direct ? bmst000039 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 bmst000039
_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
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 bmst000039 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 bmst000039
_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 C1 C ? 53.320 ? betaine ? ? bmst000039 1
2 1 1 1 1 N2 N ? 56.963 ? betaine ? ? bmst000039 1
3 1 1 1 1 C3 C ? 62.658 ? betaine ? ? bmst000039 1
4 1 1 1 1 C4 C ? 158.787 ? betaine ? ? bmst000039 1
5 1 1 1 1 C7 C ? 48.067 ? betaine ? ? bmst000039 1
6 1 1 1 1 C8 C ? 48.067 ? betaine ? ? bmst000039 1
7 1 1 1 1 H9 H ? 3.729 ? betaine ? ? bmst000039 1
8 1 1 1 1 H10 H ? 3.729 ? betaine ? ? bmst000039 1
9 1 1 1 1 H11 H ? 3.798 ? betaine ? ? bmst000039 1
10 1 1 1 1 H12 H ? 3.872 ? betaine ? ? bmst000039 1
11 1 1 1 1 H13 H ? 3.872 ? betaine ? ? bmst000039 1
12 1 1 1 1 H14 H ? 3.107 ? betaine ? ? bmst000039 1
13 1 1 1 1 H15 H ? 3.006 ? betaine ? ? bmst000039 1
14 1 1 1 1 H16 H ? 7.846 ? betaine ? ? bmst000039 1
15 1 1 1 1 H17 H ? 3.006 ? betaine ? ? bmst000039 1
16 1 1 1 1 H18 H ? 3.107 ? betaine ? ? bmst000039 1
17 1 1 1 1 H19 H ? 7.846 ? betaine ? ? bmst000039 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 bmst000039
_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 bmst000039 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 C1 1 1 C1 C 1.229 -2.046 0.000 bmst000039 1
1 2 1 1 1 1 N2 1 1 N2 N 0.786 -0.619 0.000 bmst000039 1
1 3 1 1 1 1 C3 1 1 C3 C -0.754 -0.549 0.000 bmst000039 1
1 4 1 1 1 1 C4 1 1 C4 C -1.405 0.901 0.000 bmst000039 1
1 5 1 1 1 1 O5 1 1 O5 O -2.635 0.811 0.000 bmst000039 1
1 6 1 1 1 1 O6 1 1 O6 O -0.618 1.882 0.000 bmst000039 1
1 7 1 1 1 1 C7 1 1 C7 C 1.311 0.077 1.228 bmst000039 1
1 8 1 1 1 1 C8 1 1 C8 C 1.311 0.077 -1.228 bmst000039 1
1 9 1 1 1 1 H9 1 1 H9 H 0.839 -2.540 -0.892 bmst000039 1
1 10 1 1 1 1 H10 1 1 H10 H 0.839 -2.540 0.892 bmst000039 1
1 11 1 1 1 1 H11 1 1 H11 H 2.322 -2.087 0.000 bmst000039 1
1 12 1 1 1 1 H12 1 1 H12 H -1.080 -1.096 -0.889 bmst000039 1
1 13 1 1 1 1 H13 1 1 H13 H -1.080 -1.096 0.889 bmst000039 1
1 14 1 1 1 1 H14 1 1 H14 H 0.943 -0.456 2.107 bmst000039 1
1 15 1 1 1 1 H15 1 1 H15 H 2.403 0.054 1.205 bmst000039 1
1 16 1 1 1 1 H16 1 1 H16 H 0.915 1.094 1.193 bmst000039 1
1 17 1 1 1 1 H17 1 1 H17 H 2.403 0.054 -1.205 bmst000039 1
1 18 1 1 1 1 H18 1 1 H18 H 0.943 -0.456 -2.107 bmst000039 1
1 19 1 1 1 1 H19 1 1 H19 H 0.915 1.094 -1.193 bmst000039 1
stop_
save_