data_bmse001105
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID bmse001105
_Entry.Title
;
tetraoleoylcardiolipin
;
_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/BMSE001105
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. . . bmse001105
2 Lawrence Clos L. J. II bmse001105
3 Christopher Stancic C. . . bmse001105
4 Mark Anderson M. E. . bmse001105
5 John Markley J. L. . bmse001105
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 bmse001105
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 bmse001105
spectral_peak_list 5 bmse001105
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 81 bmse001105
'1H chemical shifts' 147 bmse001105
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 . . 2016-02-17 . original BMRB . bmse001105
2 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001105
3 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001105
stop_
save_
###############
# Citations #
###############
save_citation_pubchem
_Citation.Sf_category citations
_Citation.Sf_framecode citation_pubchem
_Citation.Entry_ID bmse001105
_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. bmse001105 1
2 Tanya Barrett T. . bmse001105 1
3 Dennis Benson D. A. bmse001105 1
4 Stephen Bryant S. H. bmse001105 1
5 Kathi Canese K. . bmse001105 1
6 Vyacheslav Chetvenin V. . bmse001105 1
7 Deanna Church D. M. bmse001105 1
8 Michael DiCuccio M. . bmse001105 1
9 Ron Edgar R. . bmse001105 1
10 Scott Federhen S. . bmse001105 1
11 Lewis Geer L. Y. bmse001105 1
13 Yuri Kapustin Y. . bmse001105 1
14 Oleg Khovayko O. . bmse001105 1
15 David Landsman D. . bmse001105 1
16 David Lipman D. J. bmse001105 1
17 Thomas Madden T. L. bmse001105 1
18 Donna Maglott D. R. bmse001105 1
19 James Ostell J. . bmse001105 1
20 Vadim Miller V. . bmse001105 1
21 Kim Pruitt K. D. bmse001105 1
22 Gregory Schuler G. D. bmse001105 1
23 Edwin Sequeira E. . bmse001105 1
24 Steven Sherry S. T. bmse001105 1
25 Karl Sirotkin K. . bmse001105 1
26 Alexandre Souvorov A. . bmse001105 1
27 Grigory Starchenko G. . bmse001105 1
28 Roman Tatusov R. L. bmse001105 1
29 Tatiana Tatusova T. A. bmse001105 1
30 Lukas Wagner L. . bmse001105 1
31 Eugene Yaschenko E. . bmse001105 1
stop_
save_
save_citation_nmrbot
_Citation.Sf_category citations
_Citation.Sf_framecode citation_nmrbot
_Citation.Entry_ID bmse001105
_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 bmse001105 2
2 M Jofre M. F. . bmse001105 2
3 James Ellinger J. J. . bmse001105 2
4 William Westler W. M. . bmse001105 2
5 John Markley J. L. . bmse001105 2
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly_1
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly_1
_Assembly.Entry_ID bmse001105
_Assembly.ID 1
_Assembly.Name tetraoleoylcardiolipin
_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 tetraoleoylcardiolipin 1 $entity_1 yes native no no bmse001105 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 BMET001105 P99 P bmse001105 1
2 1 1 1 1 BMET001105 P100 P bmse001105 1
3 1 1 1 1 BMET001105 O97 O bmse001105 1
4 1 1 1 1 BMET001105 O98 O bmse001105 1
5 1 1 1 1 BMET001105 O91 O bmse001105 1
6 1 1 1 1 BMET001105 O92 O bmse001105 1
7 1 1 1 1 BMET001105 O95 O bmse001105 1
8 1 1 1 1 BMET001105 O96 O bmse001105 1
9 1 1 1 1 BMET001105 O85 O bmse001105 1
10 1 1 1 1 BMET001105 O86 O bmse001105 1
11 1 1 1 1 BMET001105 O83 O bmse001105 1
12 1 1 1 1 BMET001105 O84 O bmse001105 1
13 1 1 1 1 BMET001105 O93 O bmse001105 1
14 1 1 1 1 BMET001105 O94 O bmse001105 1
15 1 1 1 1 BMET001105 O87 O bmse001105 1
16 1 1 1 1 BMET001105 O89 O bmse001105 1
17 1 1 1 1 BMET001105 O88 O bmse001105 1
18 1 1 1 1 BMET001105 O90 O bmse001105 1
19 1 1 1 1 BMET001105 O82 O bmse001105 1
20 1 1 1 1 BMET001105 C55 C bmse001105 1
21 1 1 1 1 BMET001105 C56 C bmse001105 1
22 1 1 1 1 BMET001105 C51 C bmse001105 1
23 1 1 1 1 BMET001105 C52 C bmse001105 1
24 1 1 1 1 BMET001105 C19 C bmse001105 1
25 1 1 1 1 BMET001105 C20 C bmse001105 1
26 1 1 1 1 BMET001105 C23 C bmse001105 1
27 1 1 1 1 BMET001105 C24 C bmse001105 1
28 1 1 1 1 BMET001105 C53 C bmse001105 1
29 1 1 1 1 BMET001105 C54 C bmse001105 1
30 1 1 1 1 BMET001105 C49 C bmse001105 1
31 1 1 1 1 BMET001105 C50 C bmse001105 1
32 1 1 1 1 BMET001105 C17 C bmse001105 1
33 1 1 1 1 BMET001105 C18 C bmse001105 1
34 1 1 1 1 BMET001105 C59 C bmse001105 1
35 1 1 1 1 BMET001105 C60 C bmse001105 1
36 1 1 1 1 BMET001105 C21 C bmse001105 1
37 1 1 1 1 BMET001105 C22 C bmse001105 1
38 1 1 1 1 BMET001105 C47 C bmse001105 1
39 1 1 1 1 BMET001105 C48 C bmse001105 1
40 1 1 1 1 BMET001105 C15 C bmse001105 1
41 1 1 1 1 BMET001105 C16 C bmse001105 1
42 1 1 1 1 BMET001105 C27 C bmse001105 1
43 1 1 1 1 BMET001105 C28 C bmse001105 1
44 1 1 1 1 BMET001105 C57 C bmse001105 1
45 1 1 1 1 BMET001105 C58 C bmse001105 1
46 1 1 1 1 BMET001105 C45 C bmse001105 1
47 1 1 1 1 BMET001105 C46 C bmse001105 1
48 1 1 1 1 BMET001105 C13 C bmse001105 1
49 1 1 1 1 BMET001105 C14 C bmse001105 1
50 1 1 1 1 BMET001105 C25 C bmse001105 1
51 1 1 1 1 BMET001105 C26 C bmse001105 1
52 1 1 1 1 BMET001105 C63 C bmse001105 1
53 1 1 1 1 BMET001105 C64 C bmse001105 1
54 1 1 1 1 BMET001105 C43 C bmse001105 1
55 1 1 1 1 BMET001105 C44 C bmse001105 1
56 1 1 1 1 BMET001105 C11 C bmse001105 1
57 1 1 1 1 BMET001105 C12 C bmse001105 1
58 1 1 1 1 BMET001105 C31 C bmse001105 1
59 1 1 1 1 BMET001105 C32 C bmse001105 1
60 1 1 1 1 BMET001105 C61 C bmse001105 1
61 1 1 1 1 BMET001105 C62 C bmse001105 1
62 1 1 1 1 BMET001105 C9 C bmse001105 1
63 1 1 1 1 BMET001105 C10 C bmse001105 1
64 1 1 1 1 BMET001105 C41 C bmse001105 1
65 1 1 1 1 BMET001105 C42 C bmse001105 1
66 1 1 1 1 BMET001105 C29 C bmse001105 1
67 1 1 1 1 BMET001105 C30 C bmse001105 1
68 1 1 1 1 BMET001105 C67 C bmse001105 1
69 1 1 1 1 BMET001105 C68 C bmse001105 1
70 1 1 1 1 BMET001105 C39 C bmse001105 1
71 1 1 1 1 BMET001105 C40 C bmse001105 1
72 1 1 1 1 BMET001105 C7 C bmse001105 1
73 1 1 1 1 BMET001105 C8 C bmse001105 1
74 1 1 1 1 BMET001105 C65 C bmse001105 1
75 1 1 1 1 BMET001105 C66 C bmse001105 1
76 1 1 1 1 BMET001105 C35 C bmse001105 1
77 1 1 1 1 BMET001105 C36 C bmse001105 1
78 1 1 1 1 BMET001105 C5 C bmse001105 1
79 1 1 1 1 BMET001105 C6 C bmse001105 1
80 1 1 1 1 BMET001105 C37 C bmse001105 1
81 1 1 1 1 BMET001105 C38 C bmse001105 1
82 1 1 1 1 BMET001105 C33 C bmse001105 1
83 1 1 1 1 BMET001105 C34 C bmse001105 1
84 1 1 1 1 BMET001105 C76 C bmse001105 1
85 1 1 1 1 BMET001105 C77 C bmse001105 1
86 1 1 1 1 BMET001105 C80 C bmse001105 1
87 1 1 1 1 BMET001105 C81 C bmse001105 1
88 1 1 1 1 BMET001105 C3 C bmse001105 1
89 1 1 1 1 BMET001105 C4 C bmse001105 1
90 1 1 1 1 BMET001105 C78 C bmse001105 1
91 1 1 1 1 BMET001105 C79 C bmse001105 1
92 1 1 1 1 BMET001105 C1 C bmse001105 1
93 1 1 1 1 BMET001105 C2 C bmse001105 1
94 1 1 1 1 BMET001105 C71 C bmse001105 1
95 1 1 1 1 BMET001105 C72 C bmse001105 1
96 1 1 1 1 BMET001105 C73 C bmse001105 1
97 1 1 1 1 BMET001105 C74 C bmse001105 1
98 1 1 1 1 BMET001105 C75 C bmse001105 1
99 1 1 1 1 BMET001105 C69 C bmse001105 1
100 1 1 1 1 BMET001105 C70 C bmse001105 1
101 1 1 1 1 BMET001105 H249 H bmse001105 1
102 1 1 1 1 BMET001105 H250 H bmse001105 1
103 1 1 1 1 BMET001105 H248 H bmse001105 1
104 1 1 1 1 BMET001105 H205 H bmse001105 1
105 1 1 1 1 BMET001105 H206 H bmse001105 1
106 1 1 1 1 BMET001105 H207 H bmse001105 1
107 1 1 1 1 BMET001105 H208 H bmse001105 1
108 1 1 1 1 BMET001105 H197 H bmse001105 1
109 1 1 1 1 BMET001105 H198 H bmse001105 1
110 1 1 1 1 BMET001105 H199 H bmse001105 1
111 1 1 1 1 BMET001105 H200 H bmse001105 1
112 1 1 1 1 BMET001105 H141 H bmse001105 1
113 1 1 1 1 BMET001105 H142 H bmse001105 1
114 1 1 1 1 BMET001105 H143 H bmse001105 1
115 1 1 1 1 BMET001105 H144 H bmse001105 1
116 1 1 1 1 BMET001105 H149 H bmse001105 1
117 1 1 1 1 BMET001105 H150 H bmse001105 1
118 1 1 1 1 BMET001105 H151 H bmse001105 1
119 1 1 1 1 BMET001105 H152 H bmse001105 1
120 1 1 1 1 BMET001105 H201 H bmse001105 1
121 1 1 1 1 BMET001105 H202 H bmse001105 1
122 1 1 1 1 BMET001105 H203 H bmse001105 1
123 1 1 1 1 BMET001105 H204 H bmse001105 1
124 1 1 1 1 BMET001105 H193 H bmse001105 1
125 1 1 1 1 BMET001105 H194 H bmse001105 1
126 1 1 1 1 BMET001105 H195 H bmse001105 1
127 1 1 1 1 BMET001105 H196 H bmse001105 1
128 1 1 1 1 BMET001105 H137 H bmse001105 1
129 1 1 1 1 BMET001105 H138 H bmse001105 1
130 1 1 1 1 BMET001105 H139 H bmse001105 1
131 1 1 1 1 BMET001105 H140 H bmse001105 1
132 1 1 1 1 BMET001105 H213 H bmse001105 1
133 1 1 1 1 BMET001105 H214 H bmse001105 1
134 1 1 1 1 BMET001105 H215 H bmse001105 1
135 1 1 1 1 BMET001105 H216 H bmse001105 1
136 1 1 1 1 BMET001105 H145 H bmse001105 1
137 1 1 1 1 BMET001105 H146 H bmse001105 1
138 1 1 1 1 BMET001105 H147 H bmse001105 1
139 1 1 1 1 BMET001105 H148 H bmse001105 1
140 1 1 1 1 BMET001105 H189 H bmse001105 1
141 1 1 1 1 BMET001105 H190 H bmse001105 1
142 1 1 1 1 BMET001105 H191 H bmse001105 1
143 1 1 1 1 BMET001105 H192 H bmse001105 1
144 1 1 1 1 BMET001105 H133 H bmse001105 1
145 1 1 1 1 BMET001105 H134 H bmse001105 1
146 1 1 1 1 BMET001105 H135 H bmse001105 1
147 1 1 1 1 BMET001105 H136 H bmse001105 1
148 1 1 1 1 BMET001105 H157 H bmse001105 1
149 1 1 1 1 BMET001105 H158 H bmse001105 1
150 1 1 1 1 BMET001105 H159 H bmse001105 1
151 1 1 1 1 BMET001105 H160 H bmse001105 1
152 1 1 1 1 BMET001105 H209 H bmse001105 1
153 1 1 1 1 BMET001105 H210 H bmse001105 1
154 1 1 1 1 BMET001105 H211 H bmse001105 1
155 1 1 1 1 BMET001105 H212 H bmse001105 1
156 1 1 1 1 BMET001105 H185 H bmse001105 1
157 1 1 1 1 BMET001105 H186 H bmse001105 1
158 1 1 1 1 BMET001105 H187 H bmse001105 1
159 1 1 1 1 BMET001105 H188 H bmse001105 1
160 1 1 1 1 BMET001105 H129 H bmse001105 1
161 1 1 1 1 BMET001105 H130 H bmse001105 1
162 1 1 1 1 BMET001105 H131 H bmse001105 1
163 1 1 1 1 BMET001105 H132 H bmse001105 1
164 1 1 1 1 BMET001105 H153 H bmse001105 1
165 1 1 1 1 BMET001105 H154 H bmse001105 1
166 1 1 1 1 BMET001105 H155 H bmse001105 1
167 1 1 1 1 BMET001105 H156 H bmse001105 1
168 1 1 1 1 BMET001105 H221 H bmse001105 1
169 1 1 1 1 BMET001105 H222 H bmse001105 1
170 1 1 1 1 BMET001105 H223 H bmse001105 1
171 1 1 1 1 BMET001105 H224 H bmse001105 1
172 1 1 1 1 BMET001105 H181 H bmse001105 1
173 1 1 1 1 BMET001105 H182 H bmse001105 1
174 1 1 1 1 BMET001105 H183 H bmse001105 1
175 1 1 1 1 BMET001105 H184 H bmse001105 1
176 1 1 1 1 BMET001105 H125 H bmse001105 1
177 1 1 1 1 BMET001105 H126 H bmse001105 1
178 1 1 1 1 BMET001105 H127 H bmse001105 1
179 1 1 1 1 BMET001105 H128 H bmse001105 1
180 1 1 1 1 BMET001105 H165 H bmse001105 1
181 1 1 1 1 BMET001105 H166 H bmse001105 1
182 1 1 1 1 BMET001105 H167 H bmse001105 1
183 1 1 1 1 BMET001105 H168 H bmse001105 1
184 1 1 1 1 BMET001105 H217 H bmse001105 1
185 1 1 1 1 BMET001105 H218 H bmse001105 1
186 1 1 1 1 BMET001105 H219 H bmse001105 1
187 1 1 1 1 BMET001105 H220 H bmse001105 1
188 1 1 1 1 BMET001105 H121 H bmse001105 1
189 1 1 1 1 BMET001105 H122 H bmse001105 1
190 1 1 1 1 BMET001105 H123 H bmse001105 1
191 1 1 1 1 BMET001105 H124 H bmse001105 1
192 1 1 1 1 BMET001105 H177 H bmse001105 1
193 1 1 1 1 BMET001105 H178 H bmse001105 1
194 1 1 1 1 BMET001105 H179 H bmse001105 1
195 1 1 1 1 BMET001105 H180 H bmse001105 1
196 1 1 1 1 BMET001105 H161 H bmse001105 1
197 1 1 1 1 BMET001105 H162 H bmse001105 1
198 1 1 1 1 BMET001105 H163 H bmse001105 1
199 1 1 1 1 BMET001105 H164 H bmse001105 1
200 1 1 1 1 BMET001105 H229 H bmse001105 1
201 1 1 1 1 BMET001105 H230 H bmse001105 1
202 1 1 1 1 BMET001105 H231 H bmse001105 1
203 1 1 1 1 BMET001105 H232 H bmse001105 1
204 1 1 1 1 BMET001105 H175 H bmse001105 1
205 1 1 1 1 BMET001105 H176 H bmse001105 1
206 1 1 1 1 BMET001105 H117 H bmse001105 1
207 1 1 1 1 BMET001105 H118 H bmse001105 1
208 1 1 1 1 BMET001105 H119 H bmse001105 1
209 1 1 1 1 BMET001105 H120 H bmse001105 1
210 1 1 1 1 BMET001105 H225 H bmse001105 1
211 1 1 1 1 BMET001105 H226 H bmse001105 1
212 1 1 1 1 BMET001105 H227 H bmse001105 1
213 1 1 1 1 BMET001105 H228 H bmse001105 1
214 1 1 1 1 BMET001105 H171 H bmse001105 1
215 1 1 1 1 BMET001105 H172 H bmse001105 1
216 1 1 1 1 BMET001105 H113 H bmse001105 1
217 1 1 1 1 BMET001105 H114 H bmse001105 1
218 1 1 1 1 BMET001105 H115 H bmse001105 1
219 1 1 1 1 BMET001105 H116 H bmse001105 1
220 1 1 1 1 BMET001105 H173 H bmse001105 1
221 1 1 1 1 BMET001105 H174 H bmse001105 1
222 1 1 1 1 BMET001105 H169 H bmse001105 1
223 1 1 1 1 BMET001105 H170 H bmse001105 1
224 1 1 1 1 BMET001105 H246 H bmse001105 1
225 1 1 1 1 BMET001105 H247 H bmse001105 1
226 1 1 1 1 BMET001105 H108 H bmse001105 1
227 1 1 1 1 BMET001105 H107 H bmse001105 1
228 1 1 1 1 BMET001105 H109 H bmse001105 1
229 1 1 1 1 BMET001105 H111 H bmse001105 1
230 1 1 1 1 BMET001105 H112 H bmse001105 1
231 1 1 1 1 BMET001105 H110 H bmse001105 1
232 1 1 1 1 BMET001105 H101 H bmse001105 1
233 1 1 1 1 BMET001105 H102 H bmse001105 1
234 1 1 1 1 BMET001105 H103 H bmse001105 1
235 1 1 1 1 BMET001105 H106 H bmse001105 1
236 1 1 1 1 BMET001105 H105 H bmse001105 1
237 1 1 1 1 BMET001105 H104 H bmse001105 1
238 1 1 1 1 BMET001105 H237 H bmse001105 1
239 1 1 1 1 BMET001105 H238 H bmse001105 1
240 1 1 1 1 BMET001105 H239 H bmse001105 1
241 1 1 1 1 BMET001105 H240 H bmse001105 1
242 1 1 1 1 BMET001105 H241 H bmse001105 1
243 1 1 1 1 BMET001105 H242 H bmse001105 1
244 1 1 1 1 BMET001105 H243 H bmse001105 1
245 1 1 1 1 BMET001105 H244 H bmse001105 1
246 1 1 1 1 BMET001105 H245 H bmse001105 1
247 1 1 1 1 BMET001105 H233 H bmse001105 1
248 1 1 1 1 BMET001105 H234 H bmse001105 1
249 1 1 1 1 BMET001105 H235 H bmse001105 1
250 1 1 1 1 BMET001105 H236 H bmse001105 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity_1
_Entity.Sf_category entity
_Entity.Sf_framecode entity_1
_Entity.Entry_ID bmse001105
_Entity.ID 1
_Entity.Name tetraoleoylcardiolipin
_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 BMET001105
_Entity.Paramagnetic no
_Entity.Thiol_state 'not present'
_Entity.Formula_weight 1457.995022
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 BMET001105 $chem_comp_1 bmse001105 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 bmse001105
_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 bmse001105 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 bmse001105
_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' bmse001105 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 bmse001105
_Chem_comp.ID BMET001105
_Chem_comp.Provenance BMRB
_Chem_comp.Name tetraoleoylcardiolipin
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code BMET001105
_Chem_comp.Initial_date 2016-02-16
_Chem_comp.Number_atoms_all 250
_Chem_comp.Number_atoms_nh 100
_Chem_comp.InChI_code InChI=1S/C81H150O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h33-40,75-77,82H,5-32,41-74H2,1-4H3,(H,87,88)(H,89,90)/b37-33-,38-34-,39-35-,40-36-/t76-,77-/m1/s1
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic no
_Chem_comp.Formula C81H150O17P2
_Chem_comp.Formula_weight 1457.995022
_Chem_comp.Formula_mono_iso_wt_nat 1457.0348266
_Chem_comp.Formula_mono_iso_wt_13C 1538.306568478
_Chem_comp.Formula_mono_iso_wt_15N 1457.0348266
_Chem_comp.Formula_mono_iso_wt_13C_15N 1538.306568478
_Chem_comp.Image_file_name bmse001105.png
_Chem_comp.Image_file_format png
_Chem_comp.Struct_file_name bmse001105.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
tetraoleoylcardiolipin name bmse001105 BMET001105
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
;
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(OCC(O)COP(=O)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC)O)O
;
SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001105 BMET001105
;
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
;
SMILES_ISOMERIC RDKit 2015.09.2 bmse001105 BMET001105
;
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](COP(=O)(OCC(COP(=O)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC)O)O)O)COC(=O)CCCCCCC/C=C\CCCCCCCC
;
SMILES OpenBabel 2.3.2 bmse001105 BMET001105
;
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](COP(=O)(OCC(COP(=O)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC)O)O)O)COC(=O)CCCCCCC/C=C\CCCCCCCC
;
SMILES_CANONICAL OpenBabel 2.3.2 bmse001105 BMET001105
;
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(COP(=O)(O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC)O)OC(=O)CCCCCCCC=CCCCCCCCC
;
SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001105 BMET001105
;
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC
;
SMILES_CANONICAL RDKit 2015.09.2 bmse001105 BMET001105
;
InChI=1S/C81H150O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h33-40,75-77,82H,5-32,41-74H2,1-4H3,(H,87,88)(H,89,90)/b37-33-,38-34-,39-35-,40-36-/t76-,77-/m1/s1
;
INCHI OpenBabel 2.3.2 bmse001105 BMET001105
;
InChI=1S/C81H150O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h33-40,75-77,82H,5-32,41-74H2,1-4H3,(H,87,88)(H,89,90)/b37-33-,38-34-,39-35-,40-36-/t76-,77-/m1/s1
;
INCHI PUBCHEM_IUPAC na bmse001105 BMET001105
;
InChI=1S/C81H150O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h33-40,75-77,82H,5-32,41-74H2,1-4H3,(H,87,88)(H,89,90)/b37-33-,38-34-,39-35-,40-36-/t76-,77-/m1/s1
;
INCHI RDKit 2015.09.2 bmse001105 BMET001105
;
P(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)(OCC(O)COP(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)(O)=O)(O)=O
;
SMILES RDKit 2015.09.2 bmse001105 BMET001105
TWHQNHQPSCPQNY-WVRHUKEESA-N INCHI_KEY OpenBabel 2.3.2 bmse001105 BMET001105
TWHQNHQPSCPQNY-WVRHUKEESA-N INCHI_KEY PUBCHEM_IUPAC na bmse001105 BMET001105
TWHQNHQPSCPQNY-WVRHUKEESA-N INCHI_KEY RDKit 2015.09.2 bmse001105 BMET001105
InChI=1S/C81H150O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h33-40,75-77,82H,5-32,41-74H2,1-4H3,(H,87,88)(H,89,90)/b37-33-,38-34-,39-35-,40-36-/t76-,77-/m1/s1 INCHI ALATIS 1.0 bmse001105 BMET001105
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
;
(Z)-9-octadecenoic acid [(2R)-3-[[3-[[(2R)-2,3-bis[(Z)-1-oxooctadec-9-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-1-oxooctadec-9-enoxy]propyl] ester
;
PUBCHEM_IUPAC_CAS_NAME na na bmse001105 BMET001105
;
(Z)-octadec-9-enoic acid [(2R)-3-[[3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxy-propyl] ester
;
PUBCHEM_IUPAC_TRADITIONAL_NAME na na bmse001105 BMET001105
;
[(2R)-3-[[3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxy-phosphoryl]oxy-2-hydroxy-propoxy]-hydroxy-phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxy-propyl] (Z)-octadec-9-enoate
;
PUBCHEM_IUPAC_OPENEYE_NAME na na bmse001105 BMET001105
;
[(2R)-3-[[3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
;
PUBCHEM_IUPAC_NAME na na bmse001105 BMET001105
;
[(2R)-3-[[3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-oxidanyl-phosphoryl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxy-propyl] (Z)-octadec-9-enoate
;
PUBCHEM_IUPAC_SYSTEMATIC_NAME na na bmse001105 BMET001105
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
P99 P N 0 no 22.7846 -2.06 1 bmse001105 BMET001105
P100 P N 0 no 17.5885 -2.06 2 bmse001105 BMET001105
O97 O N 0 no 26.2487 -2.06 3 bmse001105 BMET001105
O98 O N 0 no 14.1244 -2.06 4 bmse001105 BMET001105
O91 O N 0 no 26.2487 -0.06 5 bmse001105 BMET001105
O92 O N 0 no 14.1244 -0.06 6 bmse001105 BMET001105
O95 O N 0 no 23.6506 -1.56 7 bmse001105 BMET001105
O96 O N 0 no 16.7224 -1.56 8 bmse001105 BMET001105
O85 O N 0 no 27.1147 -0.56 9 bmse001105 BMET001105
O86 O N 0 no 13.2583 -0.56 10 bmse001105 BMET001105
O83 O N 0 no 25.3827 1.44 11 bmse001105 BMET001105
O84 O N 0 no 14.9904 1.44 12 bmse001105 BMET001105
O93 O N 0 no 21.9186 -2.56 13 bmse001105 BMET001105
O94 O N 0 no 18.4545 -2.56 14 bmse001105 BMET001105
O87 O N 0 no 22.2846 -1.194 15 bmse001105 BMET001105
O89 O N 0 no 17.0885 -2.926 16 bmse001105 BMET001105
O88 O N 0 no 23.2846 -2.926 17 bmse001105 BMET001105
O90 O N 0 no 18.0885 -1.194 18 bmse001105 BMET001105
O82 O N 0 no 20.1865 -3.56 19 bmse001105 BMET001105
C55 C N 0 no 30.5788 -1.56 20 bmse001105 BMET001105
C56 C N 0 no 9.7942 -1.56 21 bmse001105 BMET001105
C51 C N 0 no 31.4449 -2.06 22 bmse001105 BMET001105
C52 C N 0 no 8.9282 -2.06 23 bmse001105 BMET001105
C19 C N 0 no 36.641 -5.06 24 bmse001105 BMET001105
C20 C N 0 no 3.732 -5.06 25 bmse001105 BMET001105
C23 C N 0 no 35.775 -4.56 26 bmse001105 BMET001105
C24 C N 0 no 4.5981 -4.56 27 bmse001105 BMET001105
C53 C N 0 no 27.9808 3.94 28 bmse001105 BMET001105
C54 C N 0 no 12.3923 3.94 29 bmse001105 BMET001105
C49 C N 0 no 28.8468 4.44 30 bmse001105 BMET001105
C50 C N 0 no 11.5263 4.44 31 bmse001105 BMET001105
C17 C N 0 no 34.0429 7.44 32 bmse001105 BMET001105
C18 C N 0 no 6.3301 7.44 33 bmse001105 BMET001105
C59 C N 0 no 29.7128 -2.06 34 bmse001105 BMET001105
C60 C N 0 no 10.6603 -2.06 35 bmse001105 BMET001105
C21 C N 0 no 33.1769 6.94 36 bmse001105 BMET001105
C22 C N 0 no 7.1962 6.94 37 bmse001105 BMET001105
C47 C N 0 no 32.3109 -1.56 38 bmse001105 BMET001105
C48 C N 0 no 8.0622 -1.56 39 bmse001105 BMET001105
C15 C N 0 no 36.641 -6.06 40 bmse001105 BMET001105
C16 C N 0 no 3.732 -6.06 41 bmse001105 BMET001105
C27 C N 0 no 35.775 -3.56 42 bmse001105 BMET001105
C28 C N 0 no 4.5981 -3.56 43 bmse001105 BMET001105
C57 C N 0 no 27.9808 2.94 44 bmse001105 BMET001105
C58 C N 0 no 12.3923 2.94 45 bmse001105 BMET001105
C45 C N 0 no 28.8468 5.44 46 bmse001105 BMET001105
C46 C N 0 no 11.5263 5.44 47 bmse001105 BMET001105
C13 C N 0 no 34.909 6.94 48 bmse001105 BMET001105
C14 C N 0 no 5.4641 6.94 49 bmse001105 BMET001105
C25 C N 0 no 32.3109 7.44 50 bmse001105 BMET001105
C26 C N 0 no 8.0622 7.44 51 bmse001105 BMET001105
C63 C N 0 no 28.8468 -1.56 52 bmse001105 BMET001105
C64 C N 0 no 11.5263 -1.56 53 bmse001105 BMET001105
C43 C N 0 no 33.1769 -2.06 54 bmse001105 BMET001105
C44 C N 0 no 7.1962 -2.06 55 bmse001105 BMET001105
C11 C N 0 no 37.507 -6.56 56 bmse001105 BMET001105
C12 C N 0 no 2.866 -6.56 57 bmse001105 BMET001105
C31 C N 0 no 34.909 -3.06 58 bmse001105 BMET001105
C32 C N 0 no 5.4641 -3.06 59 bmse001105 BMET001105
C61 C N 0 no 27.1147 2.44 60 bmse001105 BMET001105
C62 C N 0 no 13.2583 2.44 61 bmse001105 BMET001105
C9 C N 0 no 35.775 7.44 62 bmse001105 BMET001105
C10 C N 0 no 4.5981 7.44 63 bmse001105 BMET001105
C41 C N 0 no 29.7128 5.94 64 bmse001105 BMET001105
C42 C N 0 no 10.6603 5.94 65 bmse001105 BMET001105
C29 C N 0 no 31.4449 6.94 66 bmse001105 BMET001105
C30 C N 0 no 8.9282 6.94 67 bmse001105 BMET001105
C67 C N 0 no 27.9808 -2.06 68 bmse001105 BMET001105
C68 C N 0 no 12.3923 -2.06 69 bmse001105 BMET001105
C39 C N 0 no 34.0429 -1.56 70 bmse001105 BMET001105
C40 C N 0 no 6.3301 -1.56 71 bmse001105 BMET001105
C7 C N 0 no 37.507 -7.56 72 bmse001105 BMET001105
C8 C N 0 no 2.866 -7.56 73 bmse001105 BMET001105
C65 C N 0 no 27.1147 1.44 74 bmse001105 BMET001105
C66 C N 0 no 13.2583 1.44 75 bmse001105 BMET001105
C35 C N 0 no 34.909 -2.06 76 bmse001105 BMET001105
C36 C N 0 no 5.4641 -2.06 77 bmse001105 BMET001105
C5 C N 0 no 36.641 6.94 78 bmse001105 BMET001105
C6 C N 0 no 3.732 6.94 79 bmse001105 BMET001105
C37 C N 0 no 29.7128 6.94 80 bmse001105 BMET001105
C38 C N 0 no 10.6603 6.94 81 bmse001105 BMET001105
C33 C N 0 no 30.5788 7.44 82 bmse001105 BMET001105
C34 C N 0 no 9.7942 7.44 83 bmse001105 BMET001105
C76 C R 0 no 25.3827 -1.56 84 bmse001105 BMET001105
C77 C R 0 no 14.9904 -1.56 85 bmse001105 BMET001105
C80 C N 0 no 27.1147 -1.56 86 bmse001105 BMET001105
C81 C N 0 no 13.2583 -1.56 87 bmse001105 BMET001105
C3 C N 0 no 38.3731 -8.06 88 bmse001105 BMET001105
C4 C N 0 no 2.0 -8.06 89 bmse001105 BMET001105
C78 C N 0 no 26.2487 0.94 90 bmse001105 BMET001105
C79 C N 0 no 14.1244 0.94 91 bmse001105 BMET001105
C1 C N 0 no 37.507 7.44 92 bmse001105 BMET001105
C2 C N 0 no 2.866 7.44 93 bmse001105 BMET001105
C71 C N 0 no 25.3827 -0.56 94 bmse001105 BMET001105
C72 C N 0 no 14.9904 -0.56 95 bmse001105 BMET001105
C73 C N 0 no 24.5167 -2.06 96 bmse001105 BMET001105
C74 C N 0 no 15.8564 -2.06 97 bmse001105 BMET001105
C75 C N 0 no 20.1865 -2.56 98 bmse001105 BMET001105
C69 C N 0 no 21.0526 -2.06 99 bmse001105 BMET001105
C70 C N 0 no 19.3205 -2.06 100 bmse001105 BMET001105
H249 H N 0 no 30.9774 -1.085 101 bmse001105 BMET001105
H250 H N 0 no 30.1803 -1.085 102 bmse001105 BMET001105
H248 H N 0 no 10.1928 -1.085 103 bmse001105 BMET001105
H205 H N 0 no 9.3957 -1.085 104 bmse001105 BMET001105
H206 H N 0 no 31.0463 -2.5349 105 bmse001105 BMET001105
H207 H N 0 no 31.8434 -2.5349 106 bmse001105 BMET001105
H208 H N 0 no 8.5297 -2.5349 107 bmse001105 BMET001105
H197 H N 0 no 9.3267 -2.5349 108 bmse001105 BMET001105
H198 H N 0 no 37.2516 -5.1677 109 bmse001105 BMET001105
H199 H N 0 no 36.8531 -4.4774 110 bmse001105 BMET001105
H200 H N 0 no 3.52 -4.4774 111 bmse001105 BMET001105
H141 H N 0 no 3.1215 -5.1677 112 bmse001105 BMET001105
H142 H N 0 no 35.1644 -4.4523 113 bmse001105 BMET001105
H143 H N 0 no 35.5629 -5.1426 114 bmse001105 BMET001105
H144 H N 0 no 4.8101 -5.1426 115 bmse001105 BMET001105
H149 H N 0 no 5.2087 -4.4523 116 bmse001105 BMET001105
H150 H N 0 no 27.7687 4.5226 117 bmse001105 BMET001105
H151 H N 0 no 27.3702 3.8323 118 bmse001105 BMET001105
H152 H N 0 no 13.0029 3.8323 119 bmse001105 BMET001105
H201 H N 0 no 12.6044 4.5226 120 bmse001105 BMET001105
H202 H N 0 no 29.0588 3.8574 121 bmse001105 BMET001105
H203 H N 0 no 29.4574 4.5477 122 bmse001105 BMET001105
H204 H N 0 no 10.9157 4.5477 123 bmse001105 BMET001105
H193 H N 0 no 11.3142 3.8574 124 bmse001105 BMET001105
H194 H N 0 no 34.4415 7.915 125 bmse001105 BMET001105
H195 H N 0 no 33.6444 7.915 126 bmse001105 BMET001105
H196 H N 0 no 6.7287 7.915 127 bmse001105 BMET001105
H137 H N 0 no 5.9316 7.915 128 bmse001105 BMET001105
H138 H N 0 no 29.3143 -2.5349 129 bmse001105 BMET001105
H139 H N 0 no 30.1113 -2.5349 130 bmse001105 BMET001105
H140 H N 0 no 10.2617 -2.5349 131 bmse001105 BMET001105
H213 H N 0 no 11.0588 -2.5349 132 bmse001105 BMET001105
H214 H N 0 no 32.7784 6.465 133 bmse001105 BMET001105
H215 H N 0 no 33.5754 6.465 134 bmse001105 BMET001105
H216 H N 0 no 6.7976 6.465 135 bmse001105 BMET001105
H145 H N 0 no 7.5947 6.465 136 bmse001105 BMET001105
H146 H N 0 no 32.7094 -1.085 137 bmse001105 BMET001105
H147 H N 0 no 31.9124 -1.085 138 bmse001105 BMET001105
H148 H N 0 no 8.4607 -1.085 139 bmse001105 BMET001105
H189 H N 0 no 7.6636 -1.085 140 bmse001105 BMET001105
H190 H N 0 no 36.0304 -5.9523 141 bmse001105 BMET001105
H191 H N 0 no 36.429 -6.6426 142 bmse001105 BMET001105
H192 H N 0 no 3.9441 -6.6426 143 bmse001105 BMET001105
H133 H N 0 no 4.3426 -5.9523 144 bmse001105 BMET001105
H134 H N 0 no 36.3856 -3.6677 145 bmse001105 BMET001105
H135 H N 0 no 35.987 -2.9774 146 bmse001105 BMET001105
H136 H N 0 no 4.386 -2.9774 147 bmse001105 BMET001105
H157 H N 0 no 3.9875 -3.6677 148 bmse001105 BMET001105
H158 H N 0 no 28.1928 2.3574 149 bmse001105 BMET001105
H159 H N 0 no 28.5913 3.0477 150 bmse001105 BMET001105
H160 H N 0 no 11.7817 3.0477 151 bmse001105 BMET001105
H209 H N 0 no 12.1803 2.3574 152 bmse001105 BMET001105
H210 H N 0 no 28.6347 6.0226 153 bmse001105 BMET001105
H211 H N 0 no 28.2362 5.3323 154 bmse001105 BMET001105
H212 H N 0 no 12.1369 5.3323 155 bmse001105 BMET001105
H185 H N 0 no 11.7383 6.0226 156 bmse001105 BMET001105
H186 H N 0 no 34.5104 6.465 157 bmse001105 BMET001105
H187 H N 0 no 35.3075 6.465 158 bmse001105 BMET001105
H188 H N 0 no 5.0656 6.465 159 bmse001105 BMET001105
H129 H N 0 no 5.8626 6.465 160 bmse001105 BMET001105
H130 H N 0 no 32.7094 7.915 161 bmse001105 BMET001105
H131 H N 0 no 31.9124 7.915 162 bmse001105 BMET001105
H132 H N 0 no 8.4607 7.915 163 bmse001105 BMET001105
H153 H N 0 no 7.6636 7.915 164 bmse001105 BMET001105
H154 H N 0 no 29.2453 -1.085 165 bmse001105 BMET001105
H155 H N 0 no 28.4483 -1.085 166 bmse001105 BMET001105
H156 H N 0 no 11.9248 -1.085 167 bmse001105 BMET001105
H221 H N 0 no 11.1278 -1.085 168 bmse001105 BMET001105
H222 H N 0 no 32.7784 -2.5349 169 bmse001105 BMET001105
H223 H N 0 no 33.5754 -2.5349 170 bmse001105 BMET001105
H224 H N 0 no 6.7976 -2.5349 171 bmse001105 BMET001105
H181 H N 0 no 7.5947 -2.5349 172 bmse001105 BMET001105
H182 H N 0 no 38.1176 -6.6677 173 bmse001105 BMET001105
H183 H N 0 no 37.7191 -5.9774 174 bmse001105 BMET001105
H184 H N 0 no 2.654 -5.9774 175 bmse001105 BMET001105
H125 H N 0 no 2.2554 -6.6677 176 bmse001105 BMET001105
H126 H N 0 no 26.9027 3.0226 177 bmse001105 BMET001105
H127 H N 0 no 26.5042 2.3323 178 bmse001105 BMET001105
H128 H N 0 no 34.2984 -2.9523 179 bmse001105 BMET001105
H165 H N 0 no 34.6969 -3.6426 180 bmse001105 BMET001105
H166 H N 0 no 13.8689 2.3323 181 bmse001105 BMET001105
H167 H N 0 no 13.4704 3.0226 182 bmse001105 BMET001105
H168 H N 0 no 5.6762 -3.6426 183 bmse001105 BMET001105
H217 H N 0 no 6.0747 -2.9523 184 bmse001105 BMET001105
H218 H N 0 no 36.1735 7.915 185 bmse001105 BMET001105
H219 H N 0 no 35.3765 7.915 186 bmse001105 BMET001105
H220 H N 0 no 4.9966 7.915 187 bmse001105 BMET001105
H121 H N 0 no 4.1996 7.915 188 bmse001105 BMET001105
H122 H N 0 no 29.9249 5.3574 189 bmse001105 BMET001105
H123 H N 0 no 30.3234 6.0477 190 bmse001105 BMET001105
H124 H N 0 no 10.0497 6.0477 191 bmse001105 BMET001105
H177 H N 0 no 10.4482 5.3574 192 bmse001105 BMET001105
H178 H N 0 no 31.0463 6.465 193 bmse001105 BMET001105
H179 H N 0 no 31.8434 6.465 194 bmse001105 BMET001105
H180 H N 0 no 8.5297 6.465 195 bmse001105 BMET001105
H161 H N 0 no 9.3267 6.465 196 bmse001105 BMET001105
H162 H N 0 no 27.5822 -2.5349 197 bmse001105 BMET001105
H163 H N 0 no 28.3793 -2.5349 198 bmse001105 BMET001105
H164 H N 0 no 11.9938 -2.5349 199 bmse001105 BMET001105
H229 H N 0 no 12.7908 -2.5349 200 bmse001105 BMET001105
H230 H N 0 no 34.0429 -0.94 201 bmse001105 BMET001105
H231 H N 0 no 6.3301 -0.94 202 bmse001105 BMET001105
H232 H N 0 no 36.8965 -7.4523 203 bmse001105 BMET001105
H175 H N 0 no 37.295 -8.1426 204 bmse001105 BMET001105
H176 H N 0 no 3.0781 -8.1426 205 bmse001105 BMET001105
H117 H N 0 no 3.4766 -7.4523 206 bmse001105 BMET001105
H118 H N 0 no 27.3268 0.8574 207 bmse001105 BMET001105
H119 H N 0 no 27.7253 1.5477 208 bmse001105 BMET001105
H120 H N 0 no 12.6477 1.5477 209 bmse001105 BMET001105
H225 H N 0 no 13.0463 0.8574 210 bmse001105 BMET001105
H226 H N 0 no 35.4459 -1.75 211 bmse001105 BMET001105
H227 H N 0 no 4.9272 -1.75 212 bmse001105 BMET001105
H228 H N 0 no 36.2425 6.465 213 bmse001105 BMET001105
H171 H N 0 no 37.0395 6.465 214 bmse001105 BMET001105
H172 H N 0 no 3.3335 6.465 215 bmse001105 BMET001105
H113 H N 0 no 4.1306 6.465 216 bmse001105 BMET001105
H114 H N 0 no 29.1759 7.25 217 bmse001105 BMET001105
H115 H N 0 no 11.1972 7.25 218 bmse001105 BMET001105
H116 H N 0 no 30.5788 8.06 219 bmse001105 BMET001105
H173 H N 0 no 9.7942 8.06 220 bmse001105 BMET001105
H174 H N 0 no 25.9196 -1.25 221 bmse001105 BMET001105
H169 H N 0 no 14.9904 -2.18 222 bmse001105 BMET001105
H170 H N 0 no 38.0631 -8.5969 223 bmse001105 BMET001105
H246 H N 0 no 38.91 -8.37 224 bmse001105 BMET001105
H247 H N 0 no 38.6831 -7.5231 225 bmse001105 BMET001105
H108 H N 0 no 1.69 -7.5231 226 bmse001105 BMET001105
H107 H N 0 no 1.4631 -8.37 227 bmse001105 BMET001105
H109 H N 0 no 2.31 -8.5969 228 bmse001105 BMET001105
H111 H N 0 no 37.817 6.9031 229 bmse001105 BMET001105
H112 H N 0 no 38.044 7.75 230 bmse001105 BMET001105
H110 H N 0 no 37.197 7.9769 231 bmse001105 BMET001105
H101 H N 0 no 3.176 7.9769 232 bmse001105 BMET001105
H102 H N 0 no 2.3291 7.75 233 bmse001105 BMET001105
H103 H N 0 no 2.556 6.9031 234 bmse001105 BMET001105
H106 H N 0 no 25.1706 0.0226 235 bmse001105 BMET001105
H105 H N 0 no 24.7721 -0.6677 236 bmse001105 BMET001105
H104 H N 0 no 15.601 -0.6677 237 bmse001105 BMET001105
H237 H N 0 no 15.2024 0.0226 238 bmse001105 BMET001105
H238 H N 0 no 24.1181 -2.5349 239 bmse001105 BMET001105
H239 H N 0 no 24.9152 -2.5349 240 bmse001105 BMET001105
H240 H N 0 no 15.4579 -2.5349 241 bmse001105 BMET001105
H241 H N 0 no 16.2549 -2.5349 242 bmse001105 BMET001105
H242 H N 0 no 19.6496 -2.87 243 bmse001105 BMET001105
H243 H N 0 no 21.4511 -1.585 244 bmse001105 BMET001105
H244 H N 0 no 20.654 -1.585 245 bmse001105 BMET001105
H245 H N 0 no 19.719 -1.585 246 bmse001105 BMET001105
H233 H N 0 no 18.922 -1.585 247 bmse001105 BMET001105
H234 H N 0 no 22.5946 -0.657 248 bmse001105 BMET001105
H235 H N 0 no 17.3985 -3.463 249 bmse001105 BMET001105
H236 H N 0 no 19.6496 -3.87 250 bmse001105 BMET001105
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 covalent SING P99 O95 no N 1 bmse001105 BMET001105
2 covalent SING P99 O93 no N 2 bmse001105 BMET001105
3 covalent SING P99 O87 no N 3 bmse001105 BMET001105
4 covalent DOUB P99 O88 no N 4 bmse001105 BMET001105
5 covalent SING P100 O96 no N 5 bmse001105 BMET001105
6 covalent SING P100 O94 no N 6 bmse001105 BMET001105
7 covalent SING P100 O89 no N 7 bmse001105 BMET001105
8 covalent DOUB P100 O90 no N 8 bmse001105 BMET001105
9 covalent SING C76 O97 no N 9 bmse001105 BMET001105
10 ester SING O97 C80 no N 10 bmse001105 BMET001105
11 covalent SING C77 O98 no N 11 bmse001105 BMET001105
12 ester SING O98 C81 no N 12 bmse001105 BMET001105
13 ester SING O91 C78 no N 13 bmse001105 BMET001105
14 covalent SING O91 C71 no N 14 bmse001105 BMET001105
15 ester SING O92 C79 no N 15 bmse001105 BMET001105
16 covalent SING O92 C72 no N 16 bmse001105 BMET001105
17 covalent SING O95 C73 no N 17 bmse001105 BMET001105
18 covalent SING O96 C74 no N 18 bmse001105 BMET001105
19 carbonyl DOUB O85 C80 no N 19 bmse001105 BMET001105
20 carbonyl DOUB O86 C81 no N 20 bmse001105 BMET001105
21 carbonyl DOUB O83 C78 no N 21 bmse001105 BMET001105
22 carbonyl DOUB O84 C79 no N 22 bmse001105 BMET001105
23 covalent SING O93 C69 no N 23 bmse001105 BMET001105
24 covalent SING O94 C70 no N 24 bmse001105 BMET001105
25 covalent SING O87 H234 no N 25 bmse001105 BMET001105
26 covalent SING O89 H235 no N 26 bmse001105 BMET001105
27 covalent SING O82 C75 no N 27 bmse001105 BMET001105
28 covalent SING O82 H236 no N 28 bmse001105 BMET001105
29 covalent SING C55 C51 no N 29 bmse001105 BMET001105
30 covalent SING C55 C59 no N 30 bmse001105 BMET001105
31 covalent SING C55 H249 no N 31 bmse001105 BMET001105
32 covalent SING C55 H250 no N 32 bmse001105 BMET001105
33 covalent SING C56 C52 no N 33 bmse001105 BMET001105
34 covalent SING C56 C60 no N 34 bmse001105 BMET001105
35 covalent SING C56 H248 no N 35 bmse001105 BMET001105
36 covalent SING C56 H205 no N 36 bmse001105 BMET001105
37 covalent SING C51 C47 no N 37 bmse001105 BMET001105
38 covalent SING C51 H206 no N 38 bmse001105 BMET001105
39 covalent SING C51 H207 no N 39 bmse001105 BMET001105
40 covalent SING C52 C48 no N 40 bmse001105 BMET001105
41 covalent SING C52 H208 no N 41 bmse001105 BMET001105
42 covalent SING C52 H197 no N 42 bmse001105 BMET001105
43 covalent SING C19 C23 no N 43 bmse001105 BMET001105
44 covalent SING C19 C15 no N 44 bmse001105 BMET001105
45 covalent SING C19 H198 no N 45 bmse001105 BMET001105
46 covalent SING C19 H199 no N 46 bmse001105 BMET001105
47 covalent SING C20 C24 no N 47 bmse001105 BMET001105
48 covalent SING C20 C16 no N 48 bmse001105 BMET001105
49 covalent SING C20 H200 no N 49 bmse001105 BMET001105
50 covalent SING C20 H141 no N 50 bmse001105 BMET001105
51 covalent SING C23 C27 no N 51 bmse001105 BMET001105
52 covalent SING C23 H142 no N 52 bmse001105 BMET001105
53 covalent SING C23 H143 no N 53 bmse001105 BMET001105
54 covalent SING C24 C28 no N 54 bmse001105 BMET001105
55 covalent SING C24 H144 no N 55 bmse001105 BMET001105
56 covalent SING C24 H149 no N 56 bmse001105 BMET001105
57 covalent SING C53 C49 no N 57 bmse001105 BMET001105
58 covalent SING C53 C57 no N 58 bmse001105 BMET001105
59 covalent SING C53 H150 no N 59 bmse001105 BMET001105
60 covalent SING C53 H151 no N 60 bmse001105 BMET001105
61 covalent SING C54 C50 no N 61 bmse001105 BMET001105
62 covalent SING C54 C58 no N 62 bmse001105 BMET001105
63 covalent SING C54 H152 no N 63 bmse001105 BMET001105
64 covalent SING C54 H201 no N 64 bmse001105 BMET001105
65 covalent SING C49 C45 no N 65 bmse001105 BMET001105
66 covalent SING C49 H202 no N 66 bmse001105 BMET001105
67 covalent SING C49 H203 no N 67 bmse001105 BMET001105
68 covalent SING C50 C46 no N 68 bmse001105 BMET001105
69 covalent SING C50 H204 no N 69 bmse001105 BMET001105
70 covalent SING C50 H193 no N 70 bmse001105 BMET001105
71 covalent SING C17 C21 no N 71 bmse001105 BMET001105
72 covalent SING C17 C13 no N 72 bmse001105 BMET001105
73 covalent SING C17 H194 no N 73 bmse001105 BMET001105
74 covalent SING C17 H195 no N 74 bmse001105 BMET001105
75 covalent SING C18 C22 no N 75 bmse001105 BMET001105
76 covalent SING C18 C14 no N 76 bmse001105 BMET001105
77 covalent SING C18 H196 no N 77 bmse001105 BMET001105
78 covalent SING C18 H137 no N 78 bmse001105 BMET001105
79 covalent SING C59 C63 no N 79 bmse001105 BMET001105
80 covalent SING C59 H138 no N 80 bmse001105 BMET001105
81 covalent SING C59 H139 no N 81 bmse001105 BMET001105
82 covalent SING C60 C64 no N 82 bmse001105 BMET001105
83 covalent SING C60 H140 no N 83 bmse001105 BMET001105
84 covalent SING C60 H213 no N 84 bmse001105 BMET001105
85 covalent SING C21 C25 no N 85 bmse001105 BMET001105
86 covalent SING C21 H214 no N 86 bmse001105 BMET001105
87 covalent SING C21 H215 no N 87 bmse001105 BMET001105
88 covalent SING C22 C26 no N 88 bmse001105 BMET001105
89 covalent SING C22 H216 no N 89 bmse001105 BMET001105
90 covalent SING C22 H145 no N 90 bmse001105 BMET001105
91 covalent SING C47 C43 no N 91 bmse001105 BMET001105
92 covalent SING C47 H146 no N 92 bmse001105 BMET001105
93 covalent SING C47 H147 no N 93 bmse001105 BMET001105
94 covalent SING C48 C44 no N 94 bmse001105 BMET001105
95 covalent SING C48 H148 no N 95 bmse001105 BMET001105
96 covalent SING C48 H189 no N 96 bmse001105 BMET001105
97 covalent SING C15 C11 no N 97 bmse001105 BMET001105
98 covalent SING C15 H190 no N 98 bmse001105 BMET001105
99 covalent SING C15 H191 no N 99 bmse001105 BMET001105
100 covalent SING C16 C12 no N 100 bmse001105 BMET001105
101 covalent SING C16 H192 no N 101 bmse001105 BMET001105
102 covalent SING C16 H133 no N 102 bmse001105 BMET001105
103 covalent SING C27 C31 no N 103 bmse001105 BMET001105
104 covalent SING C27 H134 no N 104 bmse001105 BMET001105
105 covalent SING C27 H135 no N 105 bmse001105 BMET001105
106 covalent SING C28 C32 no N 106 bmse001105 BMET001105
107 covalent SING C28 H136 no N 107 bmse001105 BMET001105
108 covalent SING C28 H157 no N 108 bmse001105 BMET001105
109 covalent SING C57 C61 no N 109 bmse001105 BMET001105
110 covalent SING C57 H158 no N 110 bmse001105 BMET001105
111 covalent SING C57 H159 no N 111 bmse001105 BMET001105
112 covalent SING C58 C62 no N 112 bmse001105 BMET001105
113 covalent SING C58 H160 no N 113 bmse001105 BMET001105
114 covalent SING C58 H209 no N 114 bmse001105 BMET001105
115 covalent SING C45 C41 no N 115 bmse001105 BMET001105
116 covalent SING C45 H210 no N 116 bmse001105 BMET001105
117 covalent SING C45 H211 no N 117 bmse001105 BMET001105
118 covalent SING C46 C42 no N 118 bmse001105 BMET001105
119 covalent SING C46 H212 no N 119 bmse001105 BMET001105
120 covalent SING C46 H185 no N 120 bmse001105 BMET001105
121 covalent SING C13 C9 no N 121 bmse001105 BMET001105
122 covalent SING C13 H186 no N 122 bmse001105 BMET001105
123 covalent SING C13 H187 no N 123 bmse001105 BMET001105
124 covalent SING C14 C10 no N 124 bmse001105 BMET001105
125 covalent SING C14 H188 no N 125 bmse001105 BMET001105
126 covalent SING C14 H129 no N 126 bmse001105 BMET001105
127 covalent SING C25 C29 no N 127 bmse001105 BMET001105
128 covalent SING C25 H130 no N 128 bmse001105 BMET001105
129 covalent SING C25 H131 no N 129 bmse001105 BMET001105
130 covalent SING C26 C30 no N 130 bmse001105 BMET001105
131 covalent SING C26 H132 no N 131 bmse001105 BMET001105
132 covalent SING C26 H153 no N 132 bmse001105 BMET001105
133 covalent SING C63 C67 no N 133 bmse001105 BMET001105
134 covalent SING C63 H154 no N 134 bmse001105 BMET001105
135 covalent SING C63 H155 no N 135 bmse001105 BMET001105
136 covalent SING C64 C68 no N 136 bmse001105 BMET001105
137 covalent SING C64 H156 no N 137 bmse001105 BMET001105
138 covalent SING C64 H221 no N 138 bmse001105 BMET001105
139 covalent SING C43 C39 no N 139 bmse001105 BMET001105
140 covalent SING C43 H222 no N 140 bmse001105 BMET001105
141 covalent SING C43 H223 no N 141 bmse001105 BMET001105
142 covalent SING C44 C40 no N 142 bmse001105 BMET001105
143 covalent SING C44 H224 no N 143 bmse001105 BMET001105
144 covalent SING C44 H181 no N 144 bmse001105 BMET001105
145 covalent SING C11 C7 no N 145 bmse001105 BMET001105
146 covalent SING C11 H182 no N 146 bmse001105 BMET001105
147 covalent SING C11 H183 no N 147 bmse001105 BMET001105
148 covalent SING C12 C8 no N 148 bmse001105 BMET001105
149 covalent SING C12 H184 no N 149 bmse001105 BMET001105
150 covalent SING C12 H125 no N 150 bmse001105 BMET001105
151 covalent SING C31 C35 no N 151 bmse001105 BMET001105
152 covalent SING C31 H128 no N 152 bmse001105 BMET001105
153 covalent SING C31 H165 no N 153 bmse001105 BMET001105
154 covalent SING C32 C36 no N 154 bmse001105 BMET001105
155 covalent SING C32 H168 no N 155 bmse001105 BMET001105
156 covalent SING C32 H217 no N 156 bmse001105 BMET001105
157 covalent SING C61 C65 no N 157 bmse001105 BMET001105
158 covalent SING C61 H126 no N 158 bmse001105 BMET001105
159 covalent SING C61 H127 no N 159 bmse001105 BMET001105
160 covalent SING C62 C66 no N 160 bmse001105 BMET001105
161 covalent SING C62 H166 no N 161 bmse001105 BMET001105
162 covalent SING C62 H167 no N 162 bmse001105 BMET001105
163 covalent SING C9 C5 no N 163 bmse001105 BMET001105
164 covalent SING C9 H218 no N 164 bmse001105 BMET001105
165 covalent SING C9 H219 no N 165 bmse001105 BMET001105
166 covalent SING C10 C6 no N 166 bmse001105 BMET001105
167 covalent SING C10 H220 no N 167 bmse001105 BMET001105
168 covalent SING C10 H121 no N 168 bmse001105 BMET001105
169 covalent SING C41 C37 no N 169 bmse001105 BMET001105
170 covalent SING C41 H122 no N 170 bmse001105 BMET001105
171 covalent SING C41 H123 no N 171 bmse001105 BMET001105
172 covalent SING C42 C38 no N 172 bmse001105 BMET001105
173 covalent SING C42 H124 no N 173 bmse001105 BMET001105
174 covalent SING C42 H177 no N 174 bmse001105 BMET001105
175 covalent SING C29 C33 no N 175 bmse001105 BMET001105
176 covalent SING C29 H178 no N 176 bmse001105 BMET001105
177 covalent SING C29 H179 no N 177 bmse001105 BMET001105
178 covalent SING C30 C34 no N 178 bmse001105 BMET001105
179 covalent SING C30 H180 no N 179 bmse001105 BMET001105
180 covalent SING C30 H161 no N 180 bmse001105 BMET001105
181 covalent SING C67 C80 no N 181 bmse001105 BMET001105
182 covalent SING C67 H162 no N 182 bmse001105 BMET001105
183 covalent SING C67 H163 no N 183 bmse001105 BMET001105
184 covalent SING C68 C81 no N 184 bmse001105 BMET001105
185 covalent SING C68 H164 no N 185 bmse001105 BMET001105
186 covalent SING C68 H229 no N 186 bmse001105 BMET001105
187 covalent DOUB C39 C35 no Z 187 bmse001105 BMET001105
188 covalent SING C39 H230 no N 188 bmse001105 BMET001105
189 covalent DOUB C40 C36 no Z 189 bmse001105 BMET001105
190 covalent SING C40 H231 no N 190 bmse001105 BMET001105
191 covalent SING C7 C3 no N 191 bmse001105 BMET001105
192 covalent SING C7 H232 no N 192 bmse001105 BMET001105
193 covalent SING C7 H175 no N 193 bmse001105 BMET001105
194 covalent SING C8 C4 no N 194 bmse001105 BMET001105
195 covalent SING C8 H176 no N 195 bmse001105 BMET001105
196 covalent SING C8 H117 no N 196 bmse001105 BMET001105
197 covalent SING C65 C78 no N 197 bmse001105 BMET001105
198 covalent SING C65 H118 no N 198 bmse001105 BMET001105
199 covalent SING C65 H119 no N 199 bmse001105 BMET001105
200 covalent SING C66 C79 no N 200 bmse001105 BMET001105
201 covalent SING C66 H120 no N 201 bmse001105 BMET001105
202 covalent SING C66 H225 no N 202 bmse001105 BMET001105
203 covalent SING C35 H226 no N 203 bmse001105 BMET001105
204 covalent SING C36 H227 no N 204 bmse001105 BMET001105
205 covalent SING C5 C1 no N 205 bmse001105 BMET001105
206 covalent SING C5 H228 no N 206 bmse001105 BMET001105
207 covalent SING C5 H171 no N 207 bmse001105 BMET001105
208 covalent SING C6 C2 no N 208 bmse001105 BMET001105
209 covalent SING C6 H172 no N 209 bmse001105 BMET001105
210 covalent SING C6 H113 no N 210 bmse001105 BMET001105
211 covalent DOUB C37 C33 no Z 211 bmse001105 BMET001105
212 covalent SING C37 H114 no N 212 bmse001105 BMET001105
213 covalent DOUB C38 C34 no Z 213 bmse001105 BMET001105
214 covalent SING C38 H115 no N 214 bmse001105 BMET001105
215 covalent SING C33 H116 no N 215 bmse001105 BMET001105
216 covalent SING C34 H173 no N 216 bmse001105 BMET001105
217 covalent SING C76 C71 no N 217 bmse001105 BMET001105
218 covalent SING C76 C73 no N 218 bmse001105 BMET001105
219 covalent SING C76 H174 no N 219 bmse001105 BMET001105
220 covalent SING C77 C72 no N 220 bmse001105 BMET001105
221 covalent SING C77 C74 no N 221 bmse001105 BMET001105
222 covalent SING C77 H169 no N 222 bmse001105 BMET001105
223 covalent SING C3 H170 no N 223 bmse001105 BMET001105
224 covalent SING C3 H246 no N 224 bmse001105 BMET001105
225 covalent SING C3 H247 no N 225 bmse001105 BMET001105
226 covalent SING C4 H108 no N 226 bmse001105 BMET001105
227 covalent SING C4 H107 no N 227 bmse001105 BMET001105
228 covalent SING C4 H109 no N 228 bmse001105 BMET001105
229 covalent SING C1 H111 no N 229 bmse001105 BMET001105
230 covalent SING C1 H112 no N 230 bmse001105 BMET001105
231 covalent SING C1 H110 no N 231 bmse001105 BMET001105
232 covalent SING C2 H101 no N 232 bmse001105 BMET001105
233 covalent SING C2 H102 no N 233 bmse001105 BMET001105
234 covalent SING C2 H103 no N 234 bmse001105 BMET001105
235 covalent SING C71 H106 no N 235 bmse001105 BMET001105
236 covalent SING C71 H105 no N 236 bmse001105 BMET001105
237 covalent SING C72 H104 no N 237 bmse001105 BMET001105
238 covalent SING C72 H237 no N 238 bmse001105 BMET001105
239 covalent SING C73 H238 no N 239 bmse001105 BMET001105
240 covalent SING C73 H239 no N 240 bmse001105 BMET001105
241 covalent SING C74 H240 no N 241 bmse001105 BMET001105
242 covalent SING C74 H241 no N 242 bmse001105 BMET001105
243 covalent SING C75 C69 no N 243 bmse001105 BMET001105
244 covalent SING C75 C70 no N 244 bmse001105 BMET001105
245 covalent SING C75 H242 no N 245 bmse001105 BMET001105
246 covalent SING C69 H243 no N 246 bmse001105 BMET001105
247 covalent SING C69 H244 no N 247 bmse001105 BMET001105
248 covalent SING C70 H245 no N 248 bmse001105 BMET001105
249 covalent SING C70 H233 no N 249 bmse001105 BMET001105
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 PubChem 46931152 cid bmse001105 BMET001105
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 bmse001105 BMET001105
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID bmse001105
_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 tetraoleoylcardiolipin 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM 'Avanti Polar Lipids, Inc.' tetraoleoylcardiolipin 710335C bmse001105 1
2 Chloroform-d . . . . . solvent 100.0 % . . . bmse001105 1
3 TMS . . . . . reference 0.05 % . . . bmse001105 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 bmse001105
_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 bmse001105 1
temperature 298 0.1 K bmse001105 1
stop_
save_
############################
# Computer software used #
############################
save_software_topspin
_Software.Sf_category software
_Software.Sf_framecode software_topspin
_Software.Entry_ID bmse001105
_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 bmse001105 1
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
collection bmse001105 1
'data analysis' bmse001105 1
'peak picking' bmse001105 1
processing bmse001105 1
stop_
save_
save_software_nmrbot
_Software.Sf_category software
_Software.Sf_framecode software_nmrbot
_Software.Entry_ID bmse001105
_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/ bmse001105 2
stop_
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
collection bmse001105 2
stop_
loop_
_Software_citation.Citation_ID
_Software_citation.Citation_label
_Software_citation.Entry_ID
_Software_citation.Software_ID
2 $citation_nmrbot bmse001105 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 bmse001105
_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 bmse001105
_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 bmse001105 1
2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001105 1
3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001105 1
4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001105 1
5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001105 1
6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001105 1
7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001105 1
8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001105 1
9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001105 1
10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001105 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' bmse001105 1
1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001105 1
1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001105 1
2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001105 1
2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001105 1
3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001105 1
3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001105 1
3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001105 1
4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001105 1
4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001105 1
4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001105 1
5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001105 1
5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001105 1
5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001105 1
6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001105 1
6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001105 1
6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001105 1
7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001105 1
8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001105 1
8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001105 1
9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001105 1
9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001105 1
10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001105 1
10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001105 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 bmse001105
_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 bmse001105 1
H 1 TMS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001105 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 bmse001105
_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 bmse001105 1
2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001105 1
3 '1D 13C' 1 $sample_1 bmse001105 1
4 '1D DEPT90' 1 $sample_1 bmse001105 1
5 '1D DEPT135' 1 $sample_1 bmse001105 1
6 '2D 1H-13C HSQC' 1 $sample_1 bmse001105 1
8 '2D 1H-13C HMBC' 1 $sample_1 bmse001105 1
9 '2D 1H-1H COSY' 1 $sample_1 bmse001105 1
10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001105 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 bmse001105 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 20 1 1 1 BMET001105 C55 C 13 29.2754 4 bmse001105 1
2 21 1 1 1 BMET001105 C56 C 13 29.2754 4 bmse001105 1
3 22 1 1 1 BMET001105 C51 C 13 29.2754 4 bmse001105 1
4 23 1 1 1 BMET001105 C52 C 13 29.2754 4 bmse001105 1
5 24 1 1 1 BMET001105 C19 C 13 29.2754 4 bmse001105 1
6 25 1 1 1 BMET001105 C20 C 13 29.2754 4 bmse001105 1
7 26 1 1 1 BMET001105 C23 C 13 29.2754 4 bmse001105 1
8 27 1 1 1 BMET001105 C24 C 13 29.2754 4 bmse001105 1
9 28 1 1 1 BMET001105 C53 C 13 29.2754 4 bmse001105 1
10 29 1 1 1 BMET001105 C54 C 13 29.2754 4 bmse001105 1
11 30 1 1 1 BMET001105 C49 C 13 29.2754 4 bmse001105 1
12 31 1 1 1 BMET001105 C50 C 13 29.2754 4 bmse001105 1
13 32 1 1 1 BMET001105 C17 C 13 29.7527 4 bmse001105 1
14 33 1 1 1 BMET001105 C18 C 13 29.7527 4 bmse001105 1
15 34 1 1 1 BMET001105 C59 C 13 29.7527 4 bmse001105 1
16 35 1 1 1 BMET001105 C60 C 13 29.7527 4 bmse001105 1
17 36 1 1 1 BMET001105 C21 C 13 29.7527 4 bmse001105 1
18 37 1 1 1 BMET001105 C22 C 13 29.7527 4 bmse001105 1
19 38 1 1 1 BMET001105 C47 C 13 29.7527 4 bmse001105 1
20 39 1 1 1 BMET001105 C48 C 13 29.7527 4 bmse001105 1
21 40 1 1 1 BMET001105 C15 C 13 29.7527 4 bmse001105 1
22 41 1 1 1 BMET001105 C16 C 13 29.7527 4 bmse001105 1
23 42 1 1 1 BMET001105 C27 C 13 29.7527 4 bmse001105 1
24 43 1 1 1 BMET001105 C28 C 13 29.7527 4 bmse001105 1
25 44 1 1 1 BMET001105 C57 C 13 31.8608 4 bmse001105 1
26 45 1 1 1 BMET001105 C58 C 13 31.8608 4 bmse001105 1
27 46 1 1 1 BMET001105 C45 C 13 31.8608 4 bmse001105 1
28 47 1 1 1 BMET001105 C46 C 13 31.8608 4 bmse001105 1
29 48 1 1 1 BMET001105 C13 C 13 31.8608 4 bmse001105 1
30 49 1 1 1 BMET001105 C14 C 13 31.8608 4 bmse001105 1
31 50 1 1 1 BMET001105 C25 C 13 31.8608 4 bmse001105 1
32 51 1 1 1 BMET001105 C26 C 13 31.8608 4 bmse001105 1
33 52 1 1 1 BMET001105 C63 C 13 24.7409 1 bmse001105 1
34 53 1 1 1 BMET001105 C64 C 13 24.7409 1 bmse001105 1
35 54 1 1 1 BMET001105 C43 C 13 27.207 1 bmse001105 1
36 55 1 1 1 BMET001105 C44 C 13 27.207 1 bmse001105 1
37 56 1 1 1 BMET001105 C11 C 13 31.8608 4 bmse001105 1
38 57 1 1 1 BMET001105 C12 C 13 31.8608 4 bmse001105 1
39 58 1 1 1 BMET001105 C31 C 13 27.207 1 bmse001105 1
40 59 1 1 1 BMET001105 C32 C 13 27.207 1 bmse001105 1
41 60 1 1 1 BMET001105 C61 C 13 24.7409 1 bmse001105 1
42 61 1 1 1 BMET001105 C62 C 13 24.7409 1 bmse001105 1
43 62 1 1 1 BMET001105 C9 C 13 31.8608 4 bmse001105 1
44 63 1 1 1 BMET001105 C10 C 13 31.8608 4 bmse001105 1
45 64 1 1 1 BMET001105 C41 C 13 27.207 1 bmse001105 1
46 65 1 1 1 BMET001105 C42 C 13 27.207 1 bmse001105 1
47 66 1 1 1 BMET001105 C29 C 13 27.207 1 bmse001105 1
48 67 1 1 1 BMET001105 C30 C 13 27.207 1 bmse001105 1
49 68 1 1 1 BMET001105 C67 C 13 34.0087 1 bmse001105 1
50 69 1 1 1 BMET001105 C68 C 13 34.0087 1 bmse001105 1
51 70 1 1 1 BMET001105 C39 C 13 129.6477 2 bmse001105 1
52 71 1 1 1 BMET001105 C40 C 13 129.9795 2 bmse001105 1
53 72 1 1 1 BMET001105 C7 C 13 22.7521 1 bmse001105 1
54 73 1 1 1 BMET001105 C8 C 13 22.7521 1 bmse001105 1
55 74 1 1 1 BMET001105 C65 C 13 34.0087 1 bmse001105 1
56 75 1 1 1 BMET001105 C66 C 13 34.0087 1 bmse001105 1
57 76 1 1 1 BMET001105 C35 C 13 129.6477 2 bmse001105 1
58 77 1 1 1 BMET001105 C36 C 13 129.6477 2 bmse001105 1
59 78 1 1 1 BMET001105 C5 C 13 22.7521 1 bmse001105 1
60 79 1 1 1 BMET001105 C6 C 13 22.7521 1 bmse001105 1
61 80 1 1 1 BMET001105 C37 C 13 129.6477 2 bmse001105 1
62 81 1 1 1 BMET001105 C38 C 13 129.6477 2 bmse001105 1
63 82 1 1 1 BMET001105 C33 C 13 129.6477 2 bmse001105 1
64 83 1 1 1 BMET001105 C34 C 13 129.6477 2 bmse001105 1
65 84 1 1 1 BMET001105 C76 C 13 70.5371 1 bmse001105 1
66 85 1 1 1 BMET001105 C77 C 13 70.5371 1 bmse001105 1
67 86 1 1 1 BMET001105 C80 C 13 173.589 1 bmse001105 1
68 87 1 1 1 BMET001105 C81 C 13 173.589 1 bmse001105 1
69 88 1 1 1 BMET001105 C3 C 13 14.1206 1 bmse001105 1
70 89 1 1 1 BMET001105 C4 C 13 14.1206 1 bmse001105 1
71 90 1 1 1 BMET001105 C78 C 13 173.589 1 bmse001105 1
72 91 1 1 1 BMET001105 C79 C 13 173.589 1 bmse001105 1
73 92 1 1 1 BMET001105 C1 C 13 14.1206 1 bmse001105 1
74 93 1 1 1 BMET001105 C2 C 13 14.1206 1 bmse001105 1
75 94 1 1 1 BMET001105 C71 C 13 62.7262 1 bmse001105 1
76 95 1 1 1 BMET001105 C72 C 13 62.7262 1 bmse001105 1
77 96 1 1 1 BMET001105 C73 C 13 63.4922 1 bmse001105 1
78 97 1 1 1 BMET001105 C74 C 13 63.4922 1 bmse001105 1
79 98 1 1 1 BMET001105 C75 C 13 69.426 1 bmse001105 1
80 99 1 1 1 BMET001105 C69 C 13 66.7687 1 bmse001105 1
81 100 1 1 1 BMET001105 C70 C 13 66.7687 1 bmse001105 1
82 101 1 1 1 BMET001105 H249 H 1 1.2624 4 bmse001105 1
83 102 1 1 1 BMET001105 H250 H 1 1.2624 4 bmse001105 1
84 103 1 1 1 BMET001105 H248 H 1 1.2624 4 bmse001105 1
85 104 1 1 1 BMET001105 H205 H 1 1.2624 4 bmse001105 1
86 105 1 1 1 BMET001105 H206 H 1 1.2624 4 bmse001105 1
87 106 1 1 1 BMET001105 H207 H 1 1.2624 4 bmse001105 1
88 107 1 1 1 BMET001105 H208 H 1 1.2624 4 bmse001105 1
89 108 1 1 1 BMET001105 H197 H 1 1.2624 4 bmse001105 1
90 109 1 1 1 BMET001105 H198 H 1 1.2624 4 bmse001105 1
91 110 1 1 1 BMET001105 H199 H 1 1.2624 4 bmse001105 1
92 111 1 1 1 BMET001105 H200 H 1 1.2624 4 bmse001105 1
93 112 1 1 1 BMET001105 H141 H 1 1.2624 4 bmse001105 1
94 113 1 1 1 BMET001105 H142 H 1 1.2624 4 bmse001105 1
95 114 1 1 1 BMET001105 H143 H 1 1.2624 4 bmse001105 1
96 115 1 1 1 BMET001105 H144 H 1 1.2624 4 bmse001105 1
97 116 1 1 1 BMET001105 H149 H 1 1.2624 4 bmse001105 1
98 117 1 1 1 BMET001105 H150 H 1 1.2624 4 bmse001105 1
99 118 1 1 1 BMET001105 H151 H 1 1.2624 4 bmse001105 1
100 119 1 1 1 BMET001105 H152 H 1 1.2624 4 bmse001105 1
101 120 1 1 1 BMET001105 H201 H 1 1.2624 4 bmse001105 1
102 121 1 1 1 BMET001105 H202 H 1 1.2624 4 bmse001105 1
103 122 1 1 1 BMET001105 H203 H 1 1.2624 4 bmse001105 1
104 123 1 1 1 BMET001105 H204 H 1 1.2624 4 bmse001105 1
105 124 1 1 1 BMET001105 H193 H 1 1.2624 4 bmse001105 1
106 125 1 1 1 BMET001105 H194 H 1 1.2789 4 bmse001105 1
107 126 1 1 1 BMET001105 H195 H 1 1.2789 4 bmse001105 1
108 127 1 1 1 BMET001105 H196 H 1 1.2789 4 bmse001105 1
109 128 1 1 1 BMET001105 H137 H 1 1.2789 4 bmse001105 1
110 129 1 1 1 BMET001105 H138 H 1 1.2789 4 bmse001105 1
111 130 1 1 1 BMET001105 H139 H 1 1.2789 4 bmse001105 1
112 131 1 1 1 BMET001105 H140 H 1 1.2789 4 bmse001105 1
113 132 1 1 1 BMET001105 H213 H 1 1.2789 4 bmse001105 1
114 133 1 1 1 BMET001105 H214 H 1 1.2789 4 bmse001105 1
115 134 1 1 1 BMET001105 H215 H 1 1.2789 4 bmse001105 1
116 135 1 1 1 BMET001105 H216 H 1 1.2789 4 bmse001105 1
117 136 1 1 1 BMET001105 H145 H 1 1.2789 4 bmse001105 1
118 137 1 1 1 BMET001105 H146 H 1 1.2789 4 bmse001105 1
119 138 1 1 1 BMET001105 H147 H 1 1.2789 4 bmse001105 1
120 139 1 1 1 BMET001105 H148 H 1 1.2789 4 bmse001105 1
121 140 1 1 1 BMET001105 H189 H 1 1.2789 4 bmse001105 1
122 141 1 1 1 BMET001105 H190 H 1 1.2789 4 bmse001105 1
123 142 1 1 1 BMET001105 H191 H 1 1.2789 4 bmse001105 1
124 143 1 1 1 BMET001105 H192 H 1 1.2789 4 bmse001105 1
125 144 1 1 1 BMET001105 H133 H 1 1.2789 4 bmse001105 1
126 145 1 1 1 BMET001105 H134 H 1 1.2789 4 bmse001105 1
127 146 1 1 1 BMET001105 H135 H 1 1.2789 4 bmse001105 1
128 147 1 1 1 BMET001105 H136 H 1 1.2789 4 bmse001105 1
129 148 1 1 1 BMET001105 H157 H 1 1.2789 4 bmse001105 1
130 149 1 1 1 BMET001105 H158 H 1 1.3174 4 bmse001105 1
131 150 1 1 1 BMET001105 H159 H 1 1.3174 4 bmse001105 1
132 151 1 1 1 BMET001105 H160 H 1 1.3174 4 bmse001105 1
133 152 1 1 1 BMET001105 H209 H 1 1.3174 4 bmse001105 1
134 153 1 1 1 BMET001105 H210 H 1 1.3174 4 bmse001105 1
135 154 1 1 1 BMET001105 H211 H 1 1.3174 4 bmse001105 1
136 155 1 1 1 BMET001105 H212 H 1 1.3174 4 bmse001105 1
137 156 1 1 1 BMET001105 H185 H 1 1.3174 4 bmse001105 1
138 157 1 1 1 BMET001105 H186 H 1 1.3174 4 bmse001105 1
139 158 1 1 1 BMET001105 H187 H 1 1.3174 4 bmse001105 1
140 159 1 1 1 BMET001105 H188 H 1 1.3174 4 bmse001105 1
141 160 1 1 1 BMET001105 H129 H 1 1.3174 4 bmse001105 1
142 161 1 1 1 BMET001105 H130 H 1 1.3174 4 bmse001105 1
143 162 1 1 1 BMET001105 H131 H 1 1.3174 4 bmse001105 1
144 163 1 1 1 BMET001105 H132 H 1 1.3174 4 bmse001105 1
145 164 1 1 1 BMET001105 H153 H 1 1.3174 4 bmse001105 1
146 165 1 1 1 BMET001105 H154 H 1 1.5869 1 bmse001105 1
147 166 1 1 1 BMET001105 H155 H 1 1.5869 1 bmse001105 1
148 167 1 1 1 BMET001105 H156 H 1 1.5869 1 bmse001105 1
149 168 1 1 1 BMET001105 H221 H 1 1.5869 1 bmse001105 1
150 169 1 1 1 BMET001105 H222 H 1 2.005 1 bmse001105 1
151 170 1 1 1 BMET001105 H223 H 1 2.005 1 bmse001105 1
152 171 1 1 1 BMET001105 H224 H 1 2.005 1 bmse001105 1
153 172 1 1 1 BMET001105 H181 H 1 2.005 1 bmse001105 1
154 173 1 1 1 BMET001105 H182 H 1 1.3174 4 bmse001105 1
155 174 1 1 1 BMET001105 H183 H 1 1.3174 4 bmse001105 1
156 175 1 1 1 BMET001105 H184 H 1 1.3174 4 bmse001105 1
157 176 1 1 1 BMET001105 H125 H 1 1.3174 4 bmse001105 1
158 177 1 1 1 BMET001105 H126 H 1 1.5869 1 bmse001105 1
159 178 1 1 1 BMET001105 H127 H 1 1.5869 1 bmse001105 1
160 179 1 1 1 BMET001105 H128 H 1 2.005 1 bmse001105 1
161 180 1 1 1 BMET001105 H165 H 1 2.005 1 bmse001105 1
162 181 1 1 1 BMET001105 H166 H 1 1.5869 1 bmse001105 1
163 182 1 1 1 BMET001105 H167 H 1 1.5869 1 bmse001105 1
164 183 1 1 1 BMET001105 H168 H 1 2.005 1 bmse001105 1
165 184 1 1 1 BMET001105 H217 H 1 2.005 1 bmse001105 1
166 185 1 1 1 BMET001105 H218 H 1 1.3174 4 bmse001105 1
167 186 1 1 1 BMET001105 H219 H 1 1.3174 4 bmse001105 1
168 187 1 1 1 BMET001105 H220 H 1 1.3174 4 bmse001105 1
169 188 1 1 1 BMET001105 H121 H 1 1.3174 4 bmse001105 1
170 189 1 1 1 BMET001105 H122 H 1 2.005 1 bmse001105 1
171 190 1 1 1 BMET001105 H123 H 1 2.005 1 bmse001105 1
172 191 1 1 1 BMET001105 H124 H 1 2.005 1 bmse001105 1
173 192 1 1 1 BMET001105 H177 H 1 2.005 1 bmse001105 1
174 193 1 1 1 BMET001105 H178 H 1 2.005 1 bmse001105 1
175 194 1 1 1 BMET001105 H179 H 1 2.005 1 bmse001105 1
176 195 1 1 1 BMET001105 H180 H 1 2.005 1 bmse001105 1
177 196 1 1 1 BMET001105 H161 H 1 2.005 1 bmse001105 1
178 197 1 1 1 BMET001105 H162 H 1 2.2965 1 bmse001105 1
179 198 1 1 1 BMET001105 H163 H 1 2.2965 1 bmse001105 1
180 199 1 1 1 BMET001105 H164 H 1 2.2965 1 bmse001105 1
181 200 1 1 1 BMET001105 H229 H 1 2.2965 1 bmse001105 1
182 201 1 1 1 BMET001105 H230 H 1 5.3375 1 bmse001105 1
183 202 1 1 1 BMET001105 H231 H 1 5.3375 1 bmse001105 1
184 203 1 1 1 BMET001105 H232 H 1 1.2871 1 bmse001105 1
185 204 1 1 1 BMET001105 H175 H 1 1.2871 1 bmse001105 1
186 205 1 1 1 BMET001105 H176 H 1 1.2871 1 bmse001105 1
187 206 1 1 1 BMET001105 H117 H 1 1.2871 1 bmse001105 1
188 207 1 1 1 BMET001105 H118 H 1 2.2965 1 bmse001105 1
189 208 1 1 1 BMET001105 H119 H 1 2.2965 1 bmse001105 1
190 209 1 1 1 BMET001105 H120 H 1 2.2965 1 bmse001105 1
191 210 1 1 1 BMET001105 H225 H 1 2.2965 1 bmse001105 1
192 211 1 1 1 BMET001105 H226 H 1 5.3375 1 bmse001105 1
193 212 1 1 1 BMET001105 H227 H 1 5.3375 1 bmse001105 1
194 213 1 1 1 BMET001105 H228 H 1 1.2871 1 bmse001105 1
195 214 1 1 1 BMET001105 H171 H 1 1.2871 1 bmse001105 1
196 215 1 1 1 BMET001105 H172 H 1 1.2871 1 bmse001105 1
197 216 1 1 1 BMET001105 H113 H 1 1.2871 1 bmse001105 1
198 217 1 1 1 BMET001105 H114 H 1 5.3375 1 bmse001105 1
199 218 1 1 1 BMET001105 H115 H 1 5.3375 1 bmse001105 1
200 219 1 1 1 BMET001105 H116 H 1 5.3375 1 bmse001105 1
201 220 1 1 1 BMET001105 H173 H 1 5.3375 1 bmse001105 1
202 221 1 1 1 BMET001105 H174 H 1 5.2154 1 bmse001105 1
203 222 1 1 1 BMET001105 H169 H 1 5.2154 1 bmse001105 1
204 223 1 1 1 BMET001105 H170 H 1 0.8828 1 bmse001105 1
205 224 1 1 1 BMET001105 H246 H 1 0.8828 1 bmse001105 1
206 225 1 1 1 BMET001105 H247 H 1 0.8828 1 bmse001105 1
207 226 1 1 1 BMET001105 H108 H 1 0.8828 1 bmse001105 1
208 227 1 1 1 BMET001105 H107 H 1 0.8828 1 bmse001105 1
209 228 1 1 1 BMET001105 H109 H 1 0.8828 1 bmse001105 1
210 229 1 1 1 BMET001105 H111 H 1 0.8828 1 bmse001105 1
211 230 1 1 1 BMET001105 H112 H 1 0.8828 1 bmse001105 1
212 231 1 1 1 BMET001105 H110 H 1 0.8828 1 bmse001105 1
213 232 1 1 1 BMET001105 H101 H 1 0.8828 1 bmse001105 1
214 233 1 1 1 BMET001105 H102 H 1 0.8828 1 bmse001105 1
215 234 1 1 1 BMET001105 H103 H 1 0.8828 1 bmse001105 1
216 235 1 1 1 BMET001105 H106 H 1 4.18 2 bmse001105 1
217 236 1 1 1 BMET001105 H105 H 1 4.3935 2 bmse001105 1
218 237 1 1 1 BMET001105 H104 H 1 4.18 2 bmse001105 1
219 238 1 1 1 BMET001105 H237 H 1 4.18 2 bmse001105 1
220 239 1 1 1 BMET001105 H238 H 1 3.9199 1 bmse001105 1
221 240 1 1 1 BMET001105 H239 H 1 3.9199 1 bmse001105 1
222 241 1 1 1 BMET001105 H240 H 1 3.9199 1 bmse001105 1
223 242 1 1 1 BMET001105 H241 H 1 3.9199 1 bmse001105 1
224 243 1 1 1 BMET001105 H242 H 1 3.92 1 bmse001105 1
225 244 1 1 1 BMET001105 H243 H 1 3.9617 1 bmse001105 1
226 245 1 1 1 BMET001105 H244 H 1 3.9617 1 bmse001105 1
227 246 1 1 1 BMET001105 H245 H 1 3.9617 1 bmse001105 1
228 247 1 1 1 BMET001105 H233 H 1 3.9617 1 bmse001105 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 1 bmse001105 1
1 2 bmse001105 1
1 3 bmse001105 1
1 4 bmse001105 1
1 5 bmse001105 1
1 6 bmse001105 1
1 7 bmse001105 1
1 8 bmse001105 1
1 9 bmse001105 1
1 10 bmse001105 1
1 11 bmse001105 1
1 12 bmse001105 1
1 13 bmse001105 1
1 14 bmse001105 1
1 15 bmse001105 1
1 16 bmse001105 1
1 17 bmse001105 1
1 18 bmse001105 1
1 19 bmse001105 1
1 20 bmse001105 1
1 21 bmse001105 1
1 22 bmse001105 1
1 23 bmse001105 1
1 24 bmse001105 1
1 25 bmse001105 1
1 26 bmse001105 1
1 27 bmse001105 1
1 28 bmse001105 1
1 29 bmse001105 1
1 30 bmse001105 1
1 31 bmse001105 1
1 32 bmse001105 1
1 37 bmse001105 1
1 38 bmse001105 1
1 43 bmse001105 1
1 44 bmse001105 1
2 82 bmse001105 1
2 83 bmse001105 1
2 84 bmse001105 1
2 85 bmse001105 1
2 86 bmse001105 1
2 87 bmse001105 1
2 88 bmse001105 1
2 89 bmse001105 1
2 90 bmse001105 1
2 91 bmse001105 1
2 92 bmse001105 1
2 93 bmse001105 1
2 94 bmse001105 1
2 95 bmse001105 1
2 96 bmse001105 1
2 97 bmse001105 1
2 98 bmse001105 1
2 99 bmse001105 1
2 100 bmse001105 1
2 101 bmse001105 1
2 102 bmse001105 1
2 103 bmse001105 1
2 104 bmse001105 1
2 105 bmse001105 1
2 106 bmse001105 1
2 107 bmse001105 1
2 108 bmse001105 1
2 109 bmse001105 1
2 110 bmse001105 1
2 111 bmse001105 1
2 112 bmse001105 1
2 113 bmse001105 1
2 114 bmse001105 1
2 115 bmse001105 1
2 116 bmse001105 1
2 117 bmse001105 1
2 118 bmse001105 1
2 119 bmse001105 1
2 120 bmse001105 1
2 121 bmse001105 1
2 122 bmse001105 1
2 123 bmse001105 1
2 124 bmse001105 1
2 125 bmse001105 1
2 126 bmse001105 1
2 127 bmse001105 1
2 128 bmse001105 1
2 129 bmse001105 1
2 130 bmse001105 1
2 131 bmse001105 1
2 132 bmse001105 1
2 133 bmse001105 1
2 134 bmse001105 1
2 135 bmse001105 1
2 136 bmse001105 1
2 137 bmse001105 1
2 138 bmse001105 1
2 139 bmse001105 1
2 140 bmse001105 1
2 141 bmse001105 1
2 142 bmse001105 1
2 143 bmse001105 1
2 144 bmse001105 1
2 145 bmse001105 1
2 154 bmse001105 1
2 155 bmse001105 1
2 156 bmse001105 1
2 157 bmse001105 1
2 166 bmse001105 1
2 167 bmse001105 1
2 168 bmse001105 1
2 169 bmse001105 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 bmse001105
_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 bmse001105 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 bmse001105 1
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001105 1
2 bmse001105 1
3 bmse001105 1
4 bmse001105 1
5 bmse001105 1
6 bmse001105 1
7 bmse001105 1
8 bmse001105 1
9 bmse001105 1
10 bmse001105 1
11 bmse001105 1
12 bmse001105 1
13 bmse001105 1
14 bmse001105 1
15 bmse001105 1
16 bmse001105 1
17 bmse001105 1
18 bmse001105 1
19 bmse001105 1
20 bmse001105 1
21 bmse001105 1
22 bmse001105 1
23 bmse001105 1
24 bmse001105 1
25 bmse001105 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 0.24 'relative height' bmse001105 1
2 0.31 'relative height' bmse001105 1
3 1.19 'relative height' bmse001105 1
4 2.86 'relative height' bmse001105 1
5 2.80 'relative height' bmse001105 1
6 1.13 'relative height' bmse001105 1
7 0.29 'relative height' bmse001105 1
8 0.24 'relative height' bmse001105 1
9 0.32 'relative height' bmse001105 1
10 0.18 'relative height' bmse001105 1
11 0.19 'relative height' bmse001105 1
12 0.55 'relative height' bmse001105 1
13 0.69 'relative height' bmse001105 1
14 1.40 'relative height' bmse001105 1
15 1.34 'relative height' bmse001105 1
16 1.90 'relative height' bmse001105 1
17 5.08 'relative height' bmse001105 1
18 4.78 'relative height' bmse001105 1
19 2.06 'relative height' bmse001105 1
20 1.55 'relative height' bmse001105 1
21 14.17 'relative height' bmse001105 1
22 15.00 'relative height' bmse001105 1
23 3.49 'relative height' bmse001105 1
24 8.97 'relative height' bmse001105 1
25 3.98 'relative height' bmse001105 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 5.3704 bmse001105 1
2 1 5.3584 bmse001105 1
3 1 5.3478 bmse001105 1
4 1 5.3366 bmse001105 1
5 1 5.3332 bmse001105 1
6 1 5.3219 bmse001105 1
7 1 5.3111 bmse001105 1
8 1 5.2994 bmse001105 1
9 1 5.2238 bmse001105 1
10 1 4.3805 bmse001105 1
11 1 4.1784 bmse001105 1
12 1 3.9224 bmse001105 1
13 1 2.3226 bmse001105 1
14 1 2.3072 bmse001105 1
15 1 2.2928 bmse001105 1
16 1 2.0240 bmse001105 1
17 1 2.0114 bmse001105 1
18 1 1.9994 bmse001105 1
19 1 1.9860 bmse001105 1
20 1 1.5808 bmse001105 1
21 1 1.2892 bmse001105 1
22 1 1.2673 bmse001105 1
23 1 0.8930 bmse001105 1
24 1 0.8795 bmse001105 1
25 1 0.8653 bmse001105 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 bmse001105
_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' 236.77 ppm bmse001105 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 bmse001105 3
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001105 3
2 bmse001105 3
3 bmse001105 3
4 bmse001105 3
5 bmse001105 3
6 bmse001105 3
7 bmse001105 3
8 bmse001105 3
9 bmse001105 3
10 bmse001105 3
11 bmse001105 3
12 bmse001105 3
13 bmse001105 3
14 bmse001105 3
15 bmse001105 3
16 bmse001105 3
17 bmse001105 3
18 bmse001105 3
19 bmse001105 3
20 bmse001105 3
21 bmse001105 3
22 bmse001105 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 0.07 'relative height' bmse001105 3
2 1.26 'relative height' bmse001105 3
3 0.87 'relative height' bmse001105 3
4 0.05 'relative height' bmse001105 3
5 0.03 'relative height' bmse001105 3
6 0.03 'relative height' bmse001105 3
7 0.04 'relative height' bmse001105 3
8 0.06 'relative height' bmse001105 3
9 0.32 'relative height' bmse001105 3
10 0.45 'relative height' bmse001105 3
11 3.09 'relative height' bmse001105 3
12 0.69 'relative height' bmse001105 3
13 2.82 'relative height' bmse001105 3
14 2.08 'relative height' bmse001105 3
15 2.93 'relative height' bmse001105 3
16 3.10 'relative height' bmse001105 3
17 0.58 'relative height' bmse001105 3
18 3.52 'relative height' bmse001105 3
19 0.32 'relative height' bmse001105 3
20 0.62 'relative height' bmse001105 3
21 3.91 'relative height' bmse001105 3
22 3.73 'relative height' bmse001105 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 1 173.6231 bmse001105 3
2 1 129.9795 bmse001105 3
3 1 129.6477 bmse001105 3
4 1 70.5955 bmse001105 3
5 1 69.5134 bmse001105 3
6 1 66.8376 bmse001105 3
7 1 63.4417 bmse001105 3
8 1 62.7409 bmse001105 3
9 1 34.3024 bmse001105 3
10 1 34.1049 bmse001105 3
11 1 31.9282 bmse001105 3
12 1 29.8348 bmse001105 3
13 1 29.7955 bmse001105 3
14 1 29.5714 bmse001105 3
15 1 29.3603 bmse001105 3
16 1 29.3435 bmse001105 3
17 1 29.3041 bmse001105 3
18 1 27.2512 bmse001105 3
19 1 24.9540 bmse001105 3
20 1 24.8891 bmse001105 3
21 1 22.6985 bmse001105 3
22 1 14.1277 bmse001105 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 86 173.6231 1 67 1 1 1 BMET001105 C80 bmse001105 3
18 1 58 27.2512 1 39 1 1 1 BMET001105 C31 bmse001105 3
20 1 52 24.8891 1 33 1 1 1 BMET001105 C63 bmse001105 3
21 1 72 22.6985 1 53 1 1 1 BMET001105 C7 bmse001105 3
22 1 92 14.1277 1 73 1 1 1 BMET001105 C1 bmse001105 3
4 1 84 70.5955 1 65 1 1 1 BMET001105 C76 bmse001105 3
5 1 98 69.5134 1 79 1 1 1 BMET001105 C75 bmse001105 3
6 1 100 66.8376 1 81 1 1 1 BMET001105 C70 bmse001105 3
7 1 96 63.4417 1 77 1 1 1 BMET001105 C73 bmse001105 3
8 1 94 62.7409 1 75 1 1 1 BMET001105 C71 bmse001105 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 bmse001105
_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 bmse001105 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 bmse001105 4
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001105 4
2 bmse001105 4
3 bmse001105 4
4 bmse001105 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' bmse001105 4
2 10.51 'relative height' bmse001105 4
3 0.79 'relative height' bmse001105 4
4 0.43 'relative height' bmse001105 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 1 129.9861 bmse001105 4
2 1 129.6482 bmse001105 4
3 1 70.5628 bmse001105 4
4 1 69.5541 bmse001105 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 bmse001105
_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 bmse001105 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 bmse001105 5
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001105 5
2 bmse001105 5
3 bmse001105 5
4 bmse001105 5
5 bmse001105 5
6 bmse001105 5
7 bmse001105 5
8 bmse001105 5
9 bmse001105 5
10 bmse001105 5
11 bmse001105 5
12 bmse001105 5
13 bmse001105 5
14 bmse001105 5
15 bmse001105 5
16 bmse001105 5
17 bmse001105 5
18 bmse001105 5
19 bmse001105 5
20 bmse001105 5
21 bmse001105 5
22 bmse001105 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 4.24 'relative height' bmse001105 5
2 3.29 'relative height' bmse001105 5
3 0.28 'relative height' bmse001105 5
4 0.18 'relative height' bmse001105 5
5 -0.18 'relative height' bmse001105 5
6 -0.22 'relative height' bmse001105 5
7 -0.37 'relative height' bmse001105 5
8 -1.78 'relative height' bmse001105 5
9 -2.45 'relative height' bmse001105 5
10 -6.69 'relative height' bmse001105 5
11 -2.39 'relative height' bmse001105 5
12 -9.86 'relative height' bmse001105 5
13 -5.45 'relative height' bmse001105 5
14 -7.87 'relative height' bmse001105 5
15 -8.86 'relative height' bmse001105 5
16 -1.89 'relative height' bmse001105 5
17 -1.65 'relative height' bmse001105 5
18 -15.00 'relative height' bmse001105 5
19 -1.48 'relative height' bmse001105 5
20 -3.05 'relative height' bmse001105 5
21 -12.02 'relative height' bmse001105 5
22 12.25 'relative height' bmse001105 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 1 129.9778 bmse001105 5
2 1 129.6381 bmse001105 5
3 1 70.5371 bmse001105 5
4 1 69.5412 bmse001105 5
5 1 66.7935 bmse001105 5
6 1 63.4500 bmse001105 5
7 1 62.7262 bmse001105 5
8 1 34.3019 bmse001105 5
9 1 34.1050 bmse001105 5
10 1 31.9285 bmse001105 5
11 1 29.8354 bmse001105 5
12 1 29.7954 bmse001105 5
13 1 29.5714 bmse001105 5
14 1 29.3607 bmse001105 5
15 1 29.3455 bmse001105 5
16 1 29.3041 bmse001105 5
17 1 29.2383 bmse001105 5
18 1 27.2512 bmse001105 5
19 1 24.9530 bmse001105 5
20 1 24.8890 bmse001105 5
21 1 22.6983 bmse001105 5
22 1 14.1277 bmse001105 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 bmse001105
_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 bmse001105 6
2 H 1 'Full H' 12.99 ppm bmse001105 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 bmse001105 6
stop_
loop_
_Spectral_transition.ID
_Spectral_transition.Entry_ID
_Spectral_transition.Spectral_peak_list_ID
1 bmse001105 6
2 bmse001105 6
3 bmse001105 6
4 bmse001105 6
5 bmse001105 6
6 bmse001105 6
7 bmse001105 6
8 bmse001105 6
9 bmse001105 6
10 bmse001105 6
11 bmse001105 6
12 bmse001105 6
13 bmse001105 6
14 bmse001105 6
15 bmse001105 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 402313.47 'absolute height' bmse001105 6
2 78944.44 'absolute height' bmse001105 6
3 18263.27 'absolute height' bmse001105 6
4 60299.66 'absolute height' bmse001105 6
5 95961.71 'absolute height' bmse001105 6
6 64372.91 'absolute height' bmse001105 6
7 61688.64 'absolute height' bmse001105 6
8 236320.56 'absolute height' bmse001105 6
9 712786.32 'absolute height' bmse001105 6
10 215040.79 'absolute height' bmse001105 6
11 228772.74 'absolute height' bmse001105 6
12 140288.09 'absolute height' bmse001105 6
13 466094.91 'absolute height' bmse001105 6
14 1333978.01 'absolute height' bmse001105 6
15 293365.58 'absolute height' bmse001105 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 1 129.8346 bmse001105 6
1 2 5.3375 bmse001105 6
2 1 70.4322 bmse001105 6
2 2 5.2154 bmse001105 6
3 1 69.4260 bmse001105 6
3 2 3.9144 bmse001105 6
4 1 66.7687 bmse001105 6
4 2 3.9617 bmse001105 6
5 1 63.4922 bmse001105 6
5 2 3.9199 bmse001105 6
6 1 62.7182 bmse001105 6
6 2 4.1762 bmse001105 6
7 1 62.6150 bmse001105 6
7 2 4.3935 bmse001105 6
8 1 34.0087 bmse001105 6
8 2 2.2965 bmse001105 6
9 1 27.2070 bmse001105 6
9 2 2.0050 bmse001105 6
10 1 31.8608 bmse001105 6
10 2 1.2624 bmse001105 6
11 1 24.7409 bmse001105 6
11 2 1.5869 bmse001105 6
12 1 22.7521 bmse001105 6
12 2 1.2871 bmse001105 6
13 1 29.7527 bmse001105 6
13 2 1.3174 bmse001105 6
14 1 29.2754 bmse001105 6
14 2 1.2789 bmse001105 6
15 1 14.1206 bmse001105 6
15 2 0.8828 bmse001105 6
stop_
save_