data_bmst000314 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmst000314 _Entry.Title glycogen _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 glycogen 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. ? bmst000314 2 John Markley L. ? bmst000314 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 bmst000314 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID other_data_list 1 bmst000314 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'theoretical chemical shifts' 1 bmst000314 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' bmst000314 2 . . 2008-11-18 2008-11-18 update BMRB 'updated the file to match latest NMR STAR dictionary' bmst000314 3 . . 2008-11-25 2008-11-25 update BMRB 'fixed enumerations: N should be no' bmst000314 4 . . 2010-09-16 2010-09-16 update BMRB 'Removed Shielding_tensor_list_ID and Shielding_tensor_list_label from theoretical_chem_shifts' bmst000314 5 . . 2011-09-14 2011-09-14 update BMRB 'Partially brought up to date with latest Dictionary' bmst000314 6 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmst000314 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 . . glycogen_3482_opt.pdb x-chemical/x-pdb 'Name of the file containing the atomic coordinates' bmst000314 2 . . glycogen_3482.g03.shifts text/plain 'Name of the file containing theoretical chemical shift data' bmst000314 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID bmst000314 _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. ? bmst000314 1 2 T. Barrett T. ? ? bmst000314 1 3 D. Benson D. A. ? bmst000314 1 4 S. Bryant S. H. ? bmst000314 1 5 K. Canese K. ? ? bmst000314 1 6 V. Chetvenin V. ? ? bmst000314 1 7 D. Church D. M. ? bmst000314 1 8 M. DiCuccio M. ? ? bmst000314 1 9 R. Edgar R. ? ? bmst000314 1 10 S. Federhen S. ? ? bmst000314 1 11 L. Geer L. Y. ? bmst000314 1 12 W. Helmberg W. ? ? bmst000314 1 13 Y. Kapustin Y. ? ? bmst000314 1 14 D. Kenton D. L. ? bmst000314 1 15 O. Khovayko O. ? ? bmst000314 1 16 D. Lipman D. J. ? bmst000314 1 17 T. Madden T. L. ? bmst000314 1 18 D. Maglott D. R. ? bmst000314 1 19 J. Ostell J. ? ? bmst000314 1 20 K. Pruitt K. D. ? bmst000314 1 21 G. Schuler G. D. ? bmst000314 1 22 L. Schriml L. M. ? bmst000314 1 23 E. Sequeira E. ? ? bmst000314 1 24 S. Sherry S. T. ? bmst000314 1 25 K. Sirotkin K. ? ? bmst000314 1 26 A. Souvorov A. ? ? bmst000314 1 27 G. Starchenko G. ? ? bmst000314 1 28 T. Suzek T. O. ? bmst000314 1 29 R. Tatusov R. ? ? bmst000314 1 30 T. Tatusova T. A. ? bmst000314 1 31 L. Bagner L. ? ? bmst000314 1 32 E. Yaschenko E. ? ? bmst000314 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmst000314 _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 $glycogen yes native no no ? ? ? bmst000314 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_glycogen _Entity.Sf_category entity _Entity.Sf_framecode glycogen _Entity.Entry_ID bmst000314 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name Glycogen _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 bmst000314 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 bmst000314 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Glycogen _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InChI_code ; InChI=1/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1 ; _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 'C24 H42 O21' _Chem_comp.Formula_weight 666.5776800000 _Chem_comp.Formula_mono_iso_wt_nat 666.221858412 _Chem_comp.Formula_mono_iso_wt_13C 690.302374519 _Chem_comp.Formula_mono_iso_wt_15N 666.221858412 _Chem_comp.Formula_mono_iso_wt_13C_15N 690.302374519 _Chem_comp.Image_file_name bmst000314.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name bmst000314.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 Glycogen synonym bmst000314 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 ; (2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-[(2R,3R,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol ; IUPAC bmst000314 1 ; (2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-[(2R,3R,4S,5R,6S)-4,5,6-trihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol ; IUPAC_TRADITIONAL bmst000314 1 ; (2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-[(2R,3R,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol ; IUPAC_CAS bmst000314 1 ; (2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-[(2R,3R,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol ; IUPAC_OPENEYE bmst000314 1 ; (2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-[(2R,3R,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol ; IUPAC_SYSTEMATIC bmst000314 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID Isomeric ; C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O ; bmst000314 1 Canonical C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(OC(C(C3O)O)O)CO)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O bmst000314 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 ? ? ? ? 6.0010 1.0000 -0.254 0.963 -1.417 1 bmst000314 1 C2 C ? ? ? ? 6.8671 0.5000 1.034 0.095 -1.413 2 bmst000314 1 O3 O ? ? ? ? 6.0010 2.0000 -1.057 0.392 -0.372 3 bmst000314 1 C4 C ? ? ? ? 5.1350 0.5000 0.011 2.457 -1.173 4 bmst000314 1 O5 O ? ? ? ? 6.8671 -0.5000 2.223 0.767 -1.869 5 bmst000314 1 C6 C ? ? ? ? 7.7331 1.0000 0.968 -1.092 -2.377 6 bmst000314 1 C7 C ? ? ? ? 5.1350 2.5000 -2.391 0.785 -0.270 7 bmst000314 1 C8 C ? ? ? ? 5.1350 -0.5000 1.310 2.970 -1.794 8 bmst000314 1 O9 O ? ? ? ? 4.2690 1.0000 -1.085 3.205 -1.711 9 bmst000314 1 C10 C ? ? ? ? 6.0010 -1.0000 2.472 2.067 -1.403 10 bmst000314 1 O11 O ? ? ? ? 8.5991 0.5000 -0.183 -1.895 -2.161 11 bmst000314 1 O12 O ? ? ? ? 4.2690 2.0000 -3.078 -0.379 0.193 12 bmst000314 1 C13 C ? ? ? ? 5.1350 3.5000 -2.610 1.981 0.700 13 bmst000314 1 O14 O ? ? ? ? 4.2690 -1.0000 1.511 4.329 -1.414 14 bmst000314 1 O15 O ? ? ? ? 6.0010 -2.0000 2.581 2.169 0.012 15 bmst000314 1 C16 C ? ? ? ? 9.4651 1.0000 0.030 -3.265 -1.975 16 bmst000314 1 C17 C ? ? ? ? 3.4030 2.5000 -4.509 -0.266 0.255 17 bmst000314 1 C18 C ? ? ? ? 4.2690 4.0000 -3.982 1.877 1.368 18 bmst000314 1 O19 O ? ? ? ? 6.0010 4.0000 -1.573 2.023 1.675 19 bmst000314 1 C20 C ? ? ? ? 6.8671 -2.5000 3.689 1.502 0.637 20 bmst000314 1 O21 O ? ? ? ? 9.4651 2.0000 0.257 -3.611 -0.618 21 bmst000314 1 C22 C ? ? ? ? 10.3312 0.5000 -1.202 -4.013 -2.509 22 bmst000314 1 C23 C ? ? ? ? 3.4030 3.5000 -4.978 1.190 0.441 23 bmst000314 1 C24 C ? ? ? ? 2.5369 2.0000 -5.157 -0.995 -0.920 24 bmst000314 1 O25 O ? ? ? ? 4.2690 5.0000 -4.402 3.183 1.730 25 bmst000314 1 C26 C ? ? ? ? 7.7331 -2.0000 3.230 1.153 2.067 26 bmst000314 1 C27 C ? ? ? ? 6.8671 -3.5000 4.929 2.412 0.664 27 bmst000314 1 C28 C ? ? ? ? 10.3312 2.5000 -0.835 -3.331 0.282 28 bmst000314 1 C29 C ? ? ? ? 11.1972 1.0000 -2.392 -3.657 -1.623 29 bmst000314 1 O30 O ? ? ? ? 10.3312 -0.5000 -1.421 -3.671 -3.862 30 bmst000314 1 O31 O ? ? ? ? 2.5369 4.0000 -6.250 1.243 1.091 31 bmst000314 1 O32 O ? ? ? ? 2.5369 1.0000 -5.088 -2.394 -0.667 32 bmst000314 1 O33 O ? ? ? ? 8.5991 -2.5000 4.326 0.612 2.829 33 bmst000314 1 C34 C ? ? ? ? 7.7331 -1.0000 2.107 0.126 2.120 34 bmst000314 1 C35 C ? ? ? ? 7.7331 -4.0000 6.028 1.789 1.541 35 bmst000314 1 O36 O ? ? ? ? 6.0010 -4.0000 5.405 2.722 -0.643 36 bmst000314 1 C37 C ? ? ? ? 11.1972 2.0000 -2.098 -4.093 -0.188 37 bmst000314 1 C38 C ? ? ? ? 10.3312 3.5000 -0.409 -3.787 1.663 38 bmst000314 1 O39 O ? ? ? ? 12.0632 0.5000 -3.609 -4.231 -2.153 39 bmst000314 1 C40 C ? ? ? ? 8.5991 -3.5000 5.462 1.428 2.919 40 bmst000314 1 O41 O ? ? ? ? 8.5991 -0.5000 2.474 -1.007 1.353 41 bmst000314 1 O42 O ? ? ? ? 7.7331 -5.0000 7.180 2.600 1.655 42 bmst000314 1 O43 O ? ? ? ? 12.0632 2.5000 -3.209 -3.960 0.675 43 bmst000314 1 O44 O ? ? ? ? 11.1972 4.0000 0.547 -2.863 2.197 44 bmst000314 1 O45 O ? ? ? ? 9.4651 -4.0000 5.210 2.667 3.570 45 bmst000314 1 H46 H ? ? ? ? 6.5380 1.3100 -0.780 0.865 -2.379 46 bmst000314 1 H47 H ? ? ? ? 7.4040 0.1900 1.195 -0.266 -0.396 47 bmst000314 1 H48 H ? ? ? ? 5.1350 1.1200 0.072 2.599 -0.087 48 bmst000314 1 H49 H ? ? ? ? 8.1316 1.4749 1.886 -1.677 -2.254 49 bmst000314 1 H50 H ? ? ? ? 7.3346 1.4749 0.939 -0.710 -3.407 50 bmst000314 1 H51 H ? ? ? ? 5.6719 2.8100 -2.776 1.076 -1.262 51 bmst000314 1 H52 H ? ? ? ? 5.1350 -1.1200 1.224 2.965 -2.885 52 bmst000314 1 H53 H ? ? ? ? 3.7321 0.6900 -0.813 4.136 -1.634 53 bmst000314 1 H54 H ? ? ? ? 5.4641 -1.3100 3.409 2.371 -1.873 54 bmst000314 1 H55 H ? ? ? ? 5.1350 4.1200 -2.596 2.893 0.091 55 bmst000314 1 H56 H ? ? ? ? 4.2690 -1.6200 1.863 4.294 -0.507 56 bmst000314 1 H57 H ? ? ? ? 9.4651 0.3800 0.933 -3.594 -2.501 57 bmst000314 1 H58 H ? ? ? ? 3.4030 1.8800 -4.809 -0.796 1.167 58 bmst000314 1 H59 H ? ? ? ? 4.8059 4.3100 -3.872 1.244 2.262 59 bmst000314 1 H60 H ? ? ? ? 6.0010 4.6200 -1.781 2.782 2.245 60 bmst000314 1 H61 H ? ? ? ? 6.3301 -2.8100 3.906 0.573 0.099 61 bmst000314 1 H62 H ? ? ? ? 10.8681 0.1900 -0.994 -5.092 -2.410 62 bmst000314 1 H63 H ? ? ? ? 3.4030 4.1200 -5.025 1.733 -0.515 63 bmst000314 1 H64 H ? ? ? ? 2.3249 2.5826 -4.647 -0.723 -1.854 64 bmst000314 1 H65 H ? ? ? ? 1.9264 1.8923 -6.213 -0.693 -1.010 65 bmst000314 1 H66 H ? ? ? ? 3.7321 5.3100 -5.324 3.089 2.026 66 bmst000314 1 H67 H ? ? ? ? 8.2700 -1.6900 2.875 2.076 2.548 67 bmst000314 1 H68 H ? ? ? ? 6.3301 -3.1900 4.632 3.375 1.094 68 bmst000314 1 H69 H ? ? ? ? 9.7942 2.8100 -1.044 -2.255 0.303 69 bmst000314 1 H70 H ? ? ? ? 11.1972 0.3800 -2.534 -2.572 -1.654 70 bmst000314 1 H71 H ? ? ? ? 10.8681 -0.8100 -2.300 -4.024 -4.081 71 bmst000314 1 H72 H ? ? ? ? 2.0000 3.6900 -6.947 1.149 0.425 72 bmst000314 1 H73 H ? ? ? ? 2.0000 0.6900 -4.813 -2.896 -1.461 73 bmst000314 1 H74 H ? ? ? ? 7.5210 -0.4174 1.953 -0.137 3.178 74 bmst000314 1 H75 H ? ? ? ? 7.1225 -1.1077 1.182 0.591 1.754 75 bmst000314 1 H76 H ? ? ? ? 8.2700 -4.3100 6.363 0.853 1.073 76 bmst000314 1 H77 H ? ? ? ? 6.0010 -4.6200 5.969 1.989 -0.940 77 bmst000314 1 H78 H ? ? ? ? 11.1972 2.6200 -1.850 -5.167 -0.192 78 bmst000314 1 H79 H ? ? ? ? 10.1191 4.0826 0.024 -4.795 1.588 79 bmst000314 1 H80 H ? ? ? ? 9.7206 3.3923 -1.301 -3.825 2.301 80 bmst000314 1 H81 H ? ? ? ? 12.6002 0.8100 -3.845 -4.989 -1.593 81 bmst000314 1 H82 H ? ? ? ? 8.5991 -4.1200 6.192 0.839 3.487 82 bmst000314 1 H83 H ? ? ? ? 9.1360 -0.8100 1.787 -1.693 1.477 83 bmst000314 1 H84 H ? ? ? ? 8.2700 -5.3100 6.927 3.344 2.228 84 bmst000314 1 H85 H ? ? ? ? 12.6002 2.1900 -3.734 -3.175 0.408 85 bmst000314 1 H86 H ? ? ? ? 11.1972 4.6200 0.908 -3.236 3.014 86 bmst000314 1 H87 H ? ? ? ? 10.0021 -3.6900 4.966 2.475 4.489 87 bmst000314 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 ? bmst000314 1 C2 C2 ? bmst000314 1 O3 O3 ? bmst000314 1 C4 C4 ? bmst000314 1 O5 O5 ? bmst000314 1 C6 C6 ? bmst000314 1 C7 C7 ? bmst000314 1 C8 C8 ? bmst000314 1 O9 O9 ? bmst000314 1 C10 C10 ? bmst000314 1 O11 O11 ? bmst000314 1 O12 O12 ? bmst000314 1 C13 C13 ? bmst000314 1 O14 O14 ? bmst000314 1 O15 O15 ? bmst000314 1 C16 C16 ? bmst000314 1 C17 C17 ? bmst000314 1 C18 C18 ? bmst000314 1 O19 O19 ? bmst000314 1 C20 C20 ? bmst000314 1 O21 O21 ? bmst000314 1 C22 C22 ? bmst000314 1 C23 C23 ? bmst000314 1 C24 C24 ? bmst000314 1 O25 O25 ? bmst000314 1 C26 C26 ? bmst000314 1 C27 C27 ? bmst000314 1 C28 C28 ? bmst000314 1 C29 C29 ? bmst000314 1 O30 O30 ? bmst000314 1 O31 O31 ? bmst000314 1 O32 O32 ? bmst000314 1 O33 O33 ? bmst000314 1 C34 C34 ? bmst000314 1 C35 C35 ? bmst000314 1 O36 O36 ? bmst000314 1 C37 C37 ? bmst000314 1 C38 C38 ? bmst000314 1 O39 O39 ? bmst000314 1 C40 C40 ? bmst000314 1 O41 O41 ? bmst000314 1 O42 O42 ? bmst000314 1 O43 O43 ? bmst000314 1 O44 O44 ? bmst000314 1 O45 O45 ? bmst000314 1 H46 H46 ? bmst000314 1 H47 H47 ? bmst000314 1 H48 H48 ? bmst000314 1 H49 H49 ? bmst000314 1 H50 H50 ? bmst000314 1 H51 H51 ? bmst000314 1 H52 H52 ? bmst000314 1 H53 H53 ? bmst000314 1 H54 H54 ? bmst000314 1 H55 H55 ? bmst000314 1 H56 H56 ? bmst000314 1 H57 H57 ? bmst000314 1 H58 H58 ? bmst000314 1 H59 H59 ? bmst000314 1 H60 H60 ? bmst000314 1 H61 H61 ? bmst000314 1 H62 H62 ? bmst000314 1 H63 H63 ? bmst000314 1 H64 H64 ? bmst000314 1 H65 H65 ? bmst000314 1 H66 H66 ? bmst000314 1 H67 H67 ? bmst000314 1 H68 H68 ? bmst000314 1 H69 H69 ? bmst000314 1 H70 H70 ? bmst000314 1 H71 H71 ? bmst000314 1 H72 H72 ? bmst000314 1 H73 H73 ? bmst000314 1 H74 H74 ? bmst000314 1 H75 H75 ? bmst000314 1 H76 H76 ? bmst000314 1 H77 H77 ? bmst000314 1 H78 H78 ? bmst000314 1 H79 H79 ? bmst000314 1 H80 H80 ? bmst000314 1 H81 H81 ? bmst000314 1 H82 H82 ? bmst000314 1 H83 H83 ? bmst000314 1 H84 H84 ? bmst000314 1 H85 H85 ? bmst000314 1 H86 H86 ? bmst000314 1 H87 H87 ? bmst000314 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 C2 ? bmst000314 1 2 covalent SING C1 O3 ? bmst000314 1 3 covalent SING C1 C4 ? bmst000314 1 4 covalent SING C1 H46 ? bmst000314 1 5 covalent SING C2 O5 ? bmst000314 1 6 covalent SING C2 C6 ? bmst000314 1 7 covalent SING C2 H47 ? bmst000314 1 8 covalent SING O3 C7 ? bmst000314 1 9 covalent SING C4 C8 ? bmst000314 1 10 covalent SING C4 O9 ? bmst000314 1 11 covalent SING C4 H48 ? bmst000314 1 12 covalent SING O5 C10 ? bmst000314 1 13 covalent SING C6 O11 ? bmst000314 1 14 covalent SING C6 H49 ? bmst000314 1 15 covalent SING C6 H50 ? bmst000314 1 16 covalent SING C7 O12 ? bmst000314 1 17 covalent SING C7 C13 ? bmst000314 1 18 covalent SING C7 H51 ? bmst000314 1 19 covalent SING C8 C10 ? bmst000314 1 20 covalent SING C8 O14 ? bmst000314 1 21 covalent SING C8 H52 ? bmst000314 1 22 covalent SING O9 H53 ? bmst000314 1 23 covalent SING C10 O15 ? bmst000314 1 24 covalent SING C10 H54 ? bmst000314 1 25 covalent SING C16 O11 ? bmst000314 1 26 covalent SING O12 C17 ? bmst000314 1 27 covalent SING C13 C18 ? bmst000314 1 28 covalent SING C13 O19 ? bmst000314 1 29 covalent SING C13 H55 ? bmst000314 1 30 covalent SING O14 H56 ? bmst000314 1 31 covalent SING O15 C20 ? bmst000314 1 32 covalent SING C16 O21 ? bmst000314 1 33 covalent SING C16 C22 ? bmst000314 1 34 covalent SING C16 H57 ? bmst000314 1 35 covalent SING C17 C23 ? bmst000314 1 36 covalent SING C17 C24 ? bmst000314 1 37 covalent SING C17 H58 ? bmst000314 1 38 covalent SING C18 C23 ? bmst000314 1 39 covalent SING C18 O25 ? bmst000314 1 40 covalent SING C18 H59 ? bmst000314 1 41 covalent SING O19 H60 ? bmst000314 1 42 covalent SING C20 C26 ? bmst000314 1 43 covalent SING C20 C27 ? bmst000314 1 44 covalent SING C20 H61 ? bmst000314 1 45 covalent SING O21 C28 ? bmst000314 1 46 covalent SING C22 C29 ? bmst000314 1 47 covalent SING C22 O30 ? bmst000314 1 48 covalent SING C22 H62 ? bmst000314 1 49 covalent SING C23 O31 ? bmst000314 1 50 covalent SING C23 H63 ? bmst000314 1 51 covalent SING C24 O32 ? bmst000314 1 52 covalent SING C24 H64 ? bmst000314 1 53 covalent SING C24 H65 ? bmst000314 1 54 covalent SING O25 H66 ? bmst000314 1 55 covalent SING C26 O33 ? bmst000314 1 56 covalent SING C26 C34 ? bmst000314 1 57 covalent SING C26 H67 ? bmst000314 1 58 covalent SING C27 C35 ? bmst000314 1 59 covalent SING C27 O36 ? bmst000314 1 60 covalent SING C27 H68 ? bmst000314 1 61 covalent SING C28 C37 ? bmst000314 1 62 covalent SING C28 C38 ? bmst000314 1 63 covalent SING C28 H69 ? bmst000314 1 64 covalent SING C29 C37 ? bmst000314 1 65 covalent SING C29 O39 ? bmst000314 1 66 covalent SING C29 H70 ? bmst000314 1 67 covalent SING O30 H71 ? bmst000314 1 68 covalent SING O31 H72 ? bmst000314 1 69 covalent SING O32 H73 ? bmst000314 1 70 covalent SING O33 C40 ? bmst000314 1 71 covalent SING C34 O41 ? bmst000314 1 72 covalent SING C34 H74 ? bmst000314 1 73 covalent SING C34 H75 ? bmst000314 1 74 covalent SING C35 C40 ? bmst000314 1 75 covalent SING C35 O42 ? bmst000314 1 76 covalent SING C35 H76 ? bmst000314 1 77 covalent SING O36 H77 ? bmst000314 1 78 covalent SING C37 O43 ? bmst000314 1 79 covalent SING C37 H78 ? bmst000314 1 80 covalent SING C38 O44 ? bmst000314 1 81 covalent SING C38 H79 ? bmst000314 1 82 covalent SING C38 H80 ? bmst000314 1 83 covalent SING O39 H81 ? bmst000314 1 84 covalent SING C40 O45 ? bmst000314 1 85 covalent SING C40 H82 ? bmst000314 1 86 covalent SING O41 H83 ? bmst000314 1 87 covalent SING O42 H84 ? bmst000314 1 88 covalent SING O43 H85 ? bmst000314 1 89 covalent SING O44 H86 ? bmst000314 1 90 covalent SING O45 H87 ? bmst000314 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 3482 sid ? Glycogen ? 'matching entry' ? bmst000314 1 no PubChem 439177 cid ? Glycogen ? 'matching entry' ? bmst000314 1 no KEGG C00182 'compound ID' ? Glycogen ? 'matching entry' ? bmst000314 1 no 'CAS Registry' 9005-79-2 'registry number' ? Glycogen ? 'matching entry' ? bmst000314 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 bmst000314 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmst000314 _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 bmst000314 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' bmst000314 1 'chemical shift calculation' bmst000314 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 bmst000314 _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 ? bmst000314 1 C 13 TMS 'methyl carbons' ppm 0.00 na direct ? bmst000314 1 N 15 'ammonia pentamer' nitrogen ppm 0.00 na direct ? bmst000314 1 P 31 'phosphoric acid' phosphorus ppm 0.00 na direct ? bmst000314 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 bmst000314 _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 bmst000314 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 bmst000314 _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 ? 84.602 ? glycogen ? ? bmst000314 1 2 1 1 1 1 C2 C ? 70.920 ? glycogen ? ? bmst000314 1 3 1 1 1 1 C4 C ? 71.898 ? glycogen ? ? bmst000314 1 4 1 1 1 1 C6 C ? 76.750 ? glycogen ? ? bmst000314 1 5 1 1 1 1 C7 C ? 100.444 ? glycogen ? ? bmst000314 1 6 1 1 1 1 C8 C ? 71.129 ? glycogen ? ? bmst000314 1 7 1 1 1 1 C10 C ? 98.033 ? glycogen ? ? bmst000314 1 8 1 1 1 1 C13 C ? 76.594 ? glycogen ? ? bmst000314 1 9 1 1 1 1 C16 C ? 104.666 ? glycogen ? ? bmst000314 1 10 1 1 1 1 C17 C ? 81.651 ? glycogen ? ? bmst000314 1 11 1 1 1 1 C18 C ? 76.660 ? glycogen ? ? bmst000314 1 12 1 1 1 1 C20 C ? 68.988 ? glycogen ? ? bmst000314 1 13 1 1 1 1 C22 C ? 75.446 ? glycogen ? ? bmst000314 1 14 1 1 1 1 C23 C ? 68.055 ? glycogen ? ? bmst000314 1 15 1 1 1 1 C24 C ? 61.936 ? glycogen ? ? bmst000314 1 16 1 1 1 1 C26 C ? 72.449 ? glycogen ? ? bmst000314 1 17 1 1 1 1 C27 C ? 76.728 ? glycogen ? ? bmst000314 1 18 1 1 1 1 C28 C ? 74.163 ? glycogen ? ? bmst000314 1 19 1 1 1 1 C29 C ? 71.919 ? glycogen ? ? bmst000314 1 20 1 1 1 1 C34 C ? 59.616 ? glycogen ? ? bmst000314 1 21 1 1 1 1 C35 C ? 74.882 ? glycogen ? ? bmst000314 1 22 1 1 1 1 C37 C ? 72.014 ? glycogen ? ? bmst000314 1 23 1 1 1 1 C38 C ? 66.498 ? glycogen ? ? bmst000314 1 24 1 1 1 1 C40 C ? 96.203 ? glycogen ? ? bmst000314 1 25 1 1 1 1 H46 H ? 4.540 ? glycogen ? ? bmst000314 1 26 1 1 1 1 H47 H ? 6.113 ? glycogen ? ? bmst000314 1 27 1 1 1 1 H48 H ? 5.324 ? glycogen ? ? bmst000314 1 28 1 1 1 1 H49 H ? 4.802 ? glycogen ? ? bmst000314 1 29 1 1 1 1 H50 H ? 5.092 ? glycogen ? ? bmst000314 1 30 1 1 1 1 H51 H ? 5.559 ? glycogen ? ? bmst000314 1 31 1 1 1 1 H52 H ? 4.033 ? glycogen ? ? bmst000314 1 32 1 1 1 1 H53 H ? 2.234 ? glycogen ? ? bmst000314 1 33 1 1 1 1 H54 H ? 6.844 ? glycogen ? ? bmst000314 1 34 1 1 1 1 H55 H ? 5.297 ? glycogen ? ? bmst000314 1 35 1 1 1 1 H56 H ? 1.114 ? glycogen ? ? bmst000314 1 36 1 1 1 1 H57 H ? 5.696 ? glycogen ? ? bmst000314 1 37 1 1 1 1 H58 H ? 5.029 ? glycogen ? ? bmst000314 1 38 1 1 1 1 H59 H ? 4.791 ? glycogen ? ? bmst000314 1 39 1 1 1 1 H60 H ? 1.423 ? glycogen ? ? bmst000314 1 40 1 1 1 1 H61 H ? 5.353 ? glycogen ? ? bmst000314 1 41 1 1 1 1 H62 H ? 3.896 ? glycogen ? ? bmst000314 1 42 1 1 1 1 H63 H ? 4.034 ? glycogen ? ? bmst000314 1 43 1 1 1 1 H64 H ? 4.734 ? glycogen ? ? bmst000314 1 44 1 1 1 1 H65 H ? 4.373 ? glycogen ? ? bmst000314 1 45 1 1 1 1 H66 H ? 2.335 ? glycogen ? ? bmst000314 1 46 1 1 1 1 H67 H ? 4.608 ? glycogen ? ? bmst000314 1 47 1 1 1 1 H68 H ? 4.776 ? glycogen ? ? bmst000314 1 48 1 1 1 1 H69 H ? 5.673 ? glycogen ? ? bmst000314 1 49 1 1 1 1 H70 H ? 4.999 ? glycogen ? ? bmst000314 1 50 1 1 1 1 H71 H ? 1.842 ? glycogen ? ? bmst000314 1 51 1 1 1 1 H72 H ? 1.023 ? glycogen ? ? bmst000314 1 52 1 1 1 1 H73 H ? 4.537 ? glycogen ? ? bmst000314 1 53 1 1 1 1 H74 H ? 4.679 ? glycogen ? ? bmst000314 1 54 1 1 1 1 H75 H ? 5.611 ? glycogen ? ? bmst000314 1 55 1 1 1 1 H76 H ? 3.835 ? glycogen ? ? bmst000314 1 56 1 1 1 1 H77 H ? 0.189 ? glycogen ? ? bmst000314 1 57 1 1 1 1 H78 H ? 3.444 ? glycogen ? ? bmst000314 1 58 1 1 1 1 H79 H ? 4.756 ? glycogen ? ? bmst000314 1 59 1 1 1 1 H80 H ? 5.506 ? glycogen ? ? bmst000314 1 60 1 1 1 1 H81 H ? 1.186 ? glycogen ? ? bmst000314 1 61 1 1 1 1 H82 H ? 6.088 ? glycogen ? ? bmst000314 1 62 1 1 1 1 H83 H ? 4.423 ? glycogen ? ? bmst000314 1 63 1 1 1 1 H84 H ? 1.177 ? glycogen ? ? bmst000314 1 64 1 1 1 1 H85 H ? 4.293 ? glycogen ? ? bmst000314 1 65 1 1 1 1 H86 H ? 0.364 ? glycogen ? ? bmst000314 1 66 1 1 1 1 H87 H ? 1.203 ? glycogen ? ? bmst000314 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 bmst000314 _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 bmst000314 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 -0.254 0.963 -1.417 bmst000314 1 1 2 1 1 1 1 C2 1 1 C2 C 1.034 0.095 -1.413 bmst000314 1 1 3 1 1 1 1 O3 1 1 O3 O -1.057 0.392 -0.372 bmst000314 1 1 4 1 1 1 1 C4 1 1 C4 C 0.011 2.457 -1.173 bmst000314 1 1 5 1 1 1 1 O5 1 1 O5 O 2.223 0.767 -1.869 bmst000314 1 1 6 1 1 1 1 C6 1 1 C6 C 0.968 -1.092 -2.377 bmst000314 1 1 7 1 1 1 1 C7 1 1 C7 C -2.391 0.785 -0.270 bmst000314 1 1 8 1 1 1 1 C8 1 1 C8 C 1.310 2.970 -1.794 bmst000314 1 1 9 1 1 1 1 O9 1 1 O9 O -1.085 3.205 -1.711 bmst000314 1 1 10 1 1 1 1 C10 1 1 C10 C 2.472 2.067 -1.403 bmst000314 1 1 11 1 1 1 1 O11 1 1 O11 O -0.183 -1.895 -2.161 bmst000314 1 1 12 1 1 1 1 O12 1 1 O12 O -3.078 -0.379 0.193 bmst000314 1 1 13 1 1 1 1 C13 1 1 C13 C -2.610 1.981 0.700 bmst000314 1 1 14 1 1 1 1 O14 1 1 O14 O 1.511 4.329 -1.414 bmst000314 1 1 15 1 1 1 1 O15 1 1 O15 O 2.581 2.169 0.012 bmst000314 1 1 16 1 1 1 1 C16 1 1 C16 C 0.030 -3.265 -1.975 bmst000314 1 1 17 1 1 1 1 C17 1 1 C17 C -4.509 -0.266 0.255 bmst000314 1 1 18 1 1 1 1 C18 1 1 C18 C -3.982 1.877 1.368 bmst000314 1 1 19 1 1 1 1 O19 1 1 O19 O -1.573 2.023 1.675 bmst000314 1 1 20 1 1 1 1 C20 1 1 C20 C 3.689 1.502 0.637 bmst000314 1 1 21 1 1 1 1 O21 1 1 O21 O 0.257 -3.611 -0.618 bmst000314 1 1 22 1 1 1 1 C22 1 1 C22 C -1.202 -4.013 -2.509 bmst000314 1 1 23 1 1 1 1 C23 1 1 C23 C -4.978 1.190 0.441 bmst000314 1 1 24 1 1 1 1 C24 1 1 C24 C -5.157 -0.995 -0.920 bmst000314 1 1 25 1 1 1 1 O25 1 1 O25 O -4.402 3.183 1.730 bmst000314 1 1 26 1 1 1 1 C26 1 1 C26 C 3.230 1.153 2.067 bmst000314 1 1 27 1 1 1 1 C27 1 1 C27 C 4.929 2.412 0.664 bmst000314 1 1 28 1 1 1 1 C28 1 1 C28 C -0.835 -3.331 0.282 bmst000314 1 1 29 1 1 1 1 C29 1 1 C29 C -2.392 -3.657 -1.623 bmst000314 1 1 30 1 1 1 1 O30 1 1 O30 O -1.421 -3.671 -3.862 bmst000314 1 1 31 1 1 1 1 O31 1 1 O31 O -6.250 1.243 1.091 bmst000314 1 1 32 1 1 1 1 O32 1 1 O32 O -5.088 -2.394 -0.667 bmst000314 1 1 33 1 1 1 1 O33 1 1 O33 O 4.326 0.612 2.829 bmst000314 1 1 34 1 1 1 1 C34 1 1 C34 C 2.107 0.126 2.120 bmst000314 1 1 35 1 1 1 1 C35 1 1 C35 C 6.028 1.789 1.541 bmst000314 1 1 36 1 1 1 1 O36 1 1 O36 O 5.405 2.722 -0.643 bmst000314 1 1 37 1 1 1 1 C37 1 1 C37 C -2.098 -4.093 -0.188 bmst000314 1 1 38 1 1 1 1 C38 1 1 C38 C -0.409 -3.787 1.663 bmst000314 1 1 39 1 1 1 1 O39 1 1 O39 O -3.609 -4.231 -2.153 bmst000314 1 1 40 1 1 1 1 C40 1 1 C40 C 5.462 1.428 2.919 bmst000314 1 1 41 1 1 1 1 O41 1 1 O41 O 2.474 -1.007 1.353 bmst000314 1 1 42 1 1 1 1 O42 1 1 O42 O 7.180 2.600 1.655 bmst000314 1 1 43 1 1 1 1 O43 1 1 O43 O -3.209 -3.960 0.675 bmst000314 1 1 44 1 1 1 1 O44 1 1 O44 O 0.547 -2.863 2.197 bmst000314 1 1 45 1 1 1 1 O45 1 1 O45 O 5.210 2.667 3.570 bmst000314 1 1 46 1 1 1 1 H46 1 1 H46 H -0.780 0.865 -2.379 bmst000314 1 1 47 1 1 1 1 H47 1 1 H47 H 1.195 -0.266 -0.396 bmst000314 1 1 48 1 1 1 1 H48 1 1 H48 H 0.072 2.599 -0.087 bmst000314 1 1 49 1 1 1 1 H49 1 1 H49 H 1.886 -1.677 -2.254 bmst000314 1 1 50 1 1 1 1 H50 1 1 H50 H 0.939 -0.710 -3.407 bmst000314 1 1 51 1 1 1 1 H51 1 1 H51 H -2.776 1.076 -1.262 bmst000314 1 1 52 1 1 1 1 H52 1 1 H52 H 1.224 2.965 -2.885 bmst000314 1 1 53 1 1 1 1 H53 1 1 H53 H -0.813 4.136 -1.634 bmst000314 1 1 54 1 1 1 1 H54 1 1 H54 H 3.409 2.371 -1.873 bmst000314 1 1 55 1 1 1 1 H55 1 1 H55 H -2.596 2.893 0.091 bmst000314 1 1 56 1 1 1 1 H56 1 1 H56 H 1.863 4.294 -0.507 bmst000314 1 1 57 1 1 1 1 H57 1 1 H57 H 0.933 -3.594 -2.501 bmst000314 1 1 58 1 1 1 1 H58 1 1 H58 H -4.809 -0.796 1.167 bmst000314 1 1 59 1 1 1 1 H59 1 1 H59 H -3.872 1.244 2.262 bmst000314 1 1 60 1 1 1 1 H60 1 1 H60 H -1.781 2.782 2.245 bmst000314 1 1 61 1 1 1 1 H61 1 1 H61 H 3.906 0.573 0.099 bmst000314 1 1 62 1 1 1 1 H62 1 1 H62 H -0.994 -5.092 -2.410 bmst000314 1 1 63 1 1 1 1 H63 1 1 H63 H -5.025 1.733 -0.515 bmst000314 1 1 64 1 1 1 1 H64 1 1 H64 H -4.647 -0.723 -1.854 bmst000314 1 1 65 1 1 1 1 H65 1 1 H65 H -6.213 -0.693 -1.010 bmst000314 1 1 66 1 1 1 1 H66 1 1 H66 H -5.324 3.089 2.026 bmst000314 1 1 67 1 1 1 1 H67 1 1 H67 H 2.875 2.076 2.548 bmst000314 1 1 68 1 1 1 1 H68 1 1 H68 H 4.632 3.375 1.094 bmst000314 1 1 69 1 1 1 1 H69 1 1 H69 H -1.044 -2.255 0.303 bmst000314 1 1 70 1 1 1 1 H70 1 1 H70 H -2.534 -2.572 -1.654 bmst000314 1 1 71 1 1 1 1 H71 1 1 H71 H -2.300 -4.024 -4.081 bmst000314 1 1 72 1 1 1 1 H72 1 1 H72 H -6.947 1.149 0.425 bmst000314 1 1 73 1 1 1 1 H73 1 1 H73 H -4.813 -2.896 -1.461 bmst000314 1 1 74 1 1 1 1 H74 1 1 H74 H 1.953 -0.137 3.178 bmst000314 1 1 75 1 1 1 1 H75 1 1 H75 H 1.182 0.591 1.754 bmst000314 1 1 76 1 1 1 1 H76 1 1 H76 H 6.363 0.853 1.073 bmst000314 1 1 77 1 1 1 1 H77 1 1 H77 H 5.969 1.989 -0.940 bmst000314 1 1 78 1 1 1 1 H78 1 1 H78 H -1.850 -5.167 -0.192 bmst000314 1 1 79 1 1 1 1 H79 1 1 H79 H 0.024 -4.795 1.588 bmst000314 1 1 80 1 1 1 1 H80 1 1 H80 H -1.301 -3.825 2.301 bmst000314 1 1 81 1 1 1 1 H81 1 1 H81 H -3.845 -4.989 -1.593 bmst000314 1 1 82 1 1 1 1 H82 1 1 H82 H 6.192 0.839 3.487 bmst000314 1 1 83 1 1 1 1 H83 1 1 H83 H 1.787 -1.693 1.477 bmst000314 1 1 84 1 1 1 1 H84 1 1 H84 H 6.927 3.344 2.228 bmst000314 1 1 85 1 1 1 1 H85 1 1 H85 H -3.734 -3.175 0.408 bmst000314 1 1 86 1 1 1 1 H86 1 1 H86 H 0.908 -3.236 3.014 bmst000314 1 1 87 1 1 1 1 H87 1 1 H87 H 4.966 2.475 4.489 bmst000314 1 stop_ save_