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type: datablock
references: doi:10.13018/BMSE010238
title: lignin_cw_compound_77
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atom nomenclature.atom name: C32
atom nomenclature.naming system: BMRB

O33,1,bmse010238
type: atom nomenclature
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atom nomenclature.atom id: O33
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atom nomenclature.entry id: bmse010238
atom nomenclature.atom name: O33
atom nomenclature.naming system: BMRB

O34,1,bmse010238
type: atom nomenclature
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atom nomenclature.atom id: O34
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010238
atom nomenclature.atom name: O34
atom nomenclature.naming system: BMRB

O35,1,bmse010238
type: atom nomenclature
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atom nomenclature.atom id: O35
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010238
atom nomenclature.atom name: O35
atom nomenclature.naming system: BMRB

O36,1,bmse010238
type: atom nomenclature
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atom nomenclature.atom id: O36
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010238
atom nomenclature.atom name: O36
atom nomenclature.naming system: BMRB

O37,1,bmse010238
type: atom nomenclature
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atom nomenclature.atom id: O37
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010238
atom nomenclature.atom name: O37
atom nomenclature.naming system: BMRB

O38,1,bmse010238
type: atom nomenclature
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atom nomenclature.atom id: O38
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010238
atom nomenclature.atom name: O38
atom nomenclature.naming system: BMRB

O39,1,bmse010238
type: atom nomenclature
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atom nomenclature.atom id: O39
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010238
atom nomenclature.atom name: O39
atom nomenclature.naming system: BMRB

O40,1,bmse010238
type: atom nomenclature
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atom nomenclature.atom id: O40
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010238
atom nomenclature.atom name: O40
atom nomenclature.naming system: BMRB

O41,1,bmse010238
type: atom nomenclature
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atom nomenclature.atom id: O41
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010238
atom nomenclature.atom name: O41
atom nomenclature.naming system: BMRB

O42,1,bmse010238
type: atom nomenclature
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atom nomenclature.atom id: O42
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010238
atom nomenclature.atom name: O42
atom nomenclature.naming system: BMRB

O43,1,bmse010238
type: atom nomenclature
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atom nomenclature.atom id: O43
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010238
atom nomenclature.atom name: O43
atom nomenclature.naming system: BMRB

H44,1,bmse010238
type: atom nomenclature
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atom nomenclature.entry id: bmse010238
atom nomenclature.atom name: H44
atom nomenclature.naming system: BMRB

H45,1,bmse010238
type: atom nomenclature
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atom nomenclature.atom id: H45
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010238
atom nomenclature.atom name: H45
atom nomenclature.naming system: BMRB

H46,1,bmse010238
type: atom nomenclature
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atom nomenclature.atom id: H46
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010238
atom nomenclature.atom name: H46
atom nomenclature.naming system: BMRB

H47,1,bmse010238
type: atom nomenclature
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atom nomenclature.atom id: H47
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010238
atom nomenclature.atom name: H47
atom nomenclature.naming system: BMRB

H48,1,bmse010238
type: atom nomenclature
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atom nomenclature.atom id: H48
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010238
atom nomenclature.atom name: H48
atom nomenclature.naming system: BMRB

H49,1,bmse010238
type: atom nomenclature
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atom nomenclature.atom id: H49
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010238
atom nomenclature.atom name: H49
atom nomenclature.naming system: BMRB

H50,1,bmse010238
type: atom nomenclature
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atom nomenclature.atom id: H50
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010238
atom nomenclature.atom name: H50
atom nomenclature.naming system: BMRB

H51,1,bmse010238
type: atom nomenclature
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atom nomenclature.atom id: H51
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010238
atom nomenclature.atom name: H51
atom nomenclature.naming system: BMRB

H52,1,bmse010238
type: atom nomenclature
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atom nomenclature.atom id: H52
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010238
atom nomenclature.atom name: H52
atom nomenclature.naming system: BMRB

H53,1,bmse010238
type: atom nomenclature
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atom nomenclature.atom id: H53
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010238
atom nomenclature.atom name: H53
atom nomenclature.naming system: BMRB

H54,1,bmse010238
type: atom nomenclature
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atom nomenclature.atom id: H54
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010238
atom nomenclature.atom name: H54
atom nomenclature.naming system: BMRB

H55,1,bmse010238
type: atom nomenclature
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atom nomenclature.atom id: H55
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010238
atom nomenclature.atom name: H55
atom nomenclature.naming system: BMRB

H56,1,bmse010238
type: atom nomenclature
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atom nomenclature.atom id: H56
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010238
atom nomenclature.atom name: H56
atom nomenclature.naming system: BMRB

H57,1,bmse010238
type: atom nomenclature
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atom nomenclature.atom id: H57
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010238
atom nomenclature.atom name: H57
atom nomenclature.naming system: BMRB

H58,1,bmse010238
type: atom nomenclature
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atom nomenclature.atom id: H58
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010238
atom nomenclature.atom name: H58
atom nomenclature.naming system: BMRB

H59,1,bmse010238
type: atom nomenclature
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atom nomenclature.atom id: H59
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010238
atom nomenclature.atom name: H59
atom nomenclature.naming system: BMRB

H60,1,bmse010238
type: atom nomenclature
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atom nomenclature.atom id: H60
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010238
atom nomenclature.atom name: H60
atom nomenclature.naming system: BMRB

H61,1,bmse010238
type: atom nomenclature
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atom nomenclature.atom id: H61
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010238
atom nomenclature.atom name: H61
atom nomenclature.naming system: BMRB

H62,1,bmse010238
type: atom nomenclature
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atom nomenclature.atom id: H62
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010238
atom nomenclature.atom name: H62
atom nomenclature.naming system: BMRB

H63,1,bmse010238
type: atom nomenclature
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atom nomenclature.atom id: H63
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010238
atom nomenclature.atom name: H63
atom nomenclature.naming system: BMRB

H64,1,bmse010238
type: atom nomenclature
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atom nomenclature.atom id: H64
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010238
atom nomenclature.atom name: H64
atom nomenclature.naming system: BMRB

H65,1,bmse010238
type: atom nomenclature
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atom nomenclature.atom id: H65
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010238
atom nomenclature.atom name: H65
atom nomenclature.naming system: BMRB

H66,1,bmse010238
type: atom nomenclature
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atom nomenclature.atom id: H66
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010238
atom nomenclature.atom name: H66
atom nomenclature.naming system: BMRB

H67,1,bmse010238
type: atom nomenclature
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atom nomenclature.atom id: H67
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010238
atom nomenclature.atom name: H67
atom nomenclature.naming system: BMRB

H68,1,bmse010238
type: atom nomenclature
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atom nomenclature.atom id: H68
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010238
atom nomenclature.atom name: H68
atom nomenclature.naming system: BMRB

H69,1,bmse010238
type: atom nomenclature
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atom nomenclature.atom id: H69
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010238
atom nomenclature.atom name: H69
atom nomenclature.naming system: BMRB

H70,1,bmse010238
type: atom nomenclature
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atom nomenclature.atom id: H70
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010238
atom nomenclature.atom name: H70
atom nomenclature.naming system: BMRB

H71,1,bmse010238
type: atom nomenclature
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atom nomenclature.atom id: H71
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010238
atom nomenclature.atom name: H71
atom nomenclature.naming system: BMRB

H72,1,bmse010238
type: atom nomenclature
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atom nomenclature.atom id: H72
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010238
atom nomenclature.atom name: H72
atom nomenclature.naming system: BMRB

H73,1,bmse010238
type: atom nomenclature
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atom nomenclature.atom id: H73
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010238
atom nomenclature.atom name: H73
atom nomenclature.naming system: BMRB

H74,1,bmse010238
type: atom nomenclature
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atom nomenclature.atom id: H74
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010238
atom nomenclature.atom name: H74
atom nomenclature.naming system: BMRB

H75,1,bmse010238
type: atom nomenclature
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atom nomenclature.atom id: H75
atom nomenclature.comp id: 1
atom nomenclature.entry id: bmse010238
atom nomenclature.atom name: H75
atom nomenclature.naming system: BMRB

bmse010238,1
type: chem comp
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp.entry id: bmse010238
chem comp.id: 1
chem comp.aromatic: yes
chem comp.details: More Trimers Containing Ferulic, Coumaric or p-OH-Benzoic Acid
chem comp.formula: C32 H32 O11
chem comp.formula mono iso wt 13c: 624.3018
chem comp.formula mono iso wt 13c 15n: 624.3018
chem comp.formula mono iso wt 15n: 592.1945
chem comp.formula mono iso wt nat: 592.1945
chem comp.formula weight: 592.5899
chem comp.image file format: png
chem comp.image file name: bmse010238.png
chem comp.inchi code: InChI=1/C32H32O11/c1-20(33)39-19-30(42-27-9-7-6-8-26(27)37-4)32(24-13-16-28(41-22(3)35)29(18-24)38-5)43-31(36)17-12-23-10-14-25(15-11-23)40-21(2)34/h6-18,30,32H,19H2,1-5H3/b17-12+
chem comp.name: lignin_cw_compound_77
chem comp.paramagnetic: no
chem comp.provenance: BMRB
chem comp.sf category: chem_comp
chem comp.sf framecode: chem_comp_1
chem comp.struct file format: mol
chem comp.struct file name: bmse010238.mol
chem comp.type: NON-POLYMER

C1,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: C1
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: AcMe
chem comp atom.drawing 2d coord x: 430.8845
chem comp atom.drawing 2d coord y: 190.0000
chem comp atom.pdbx ordinal: 1
chem comp atom.type symbol: C

C2,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: C2
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: AcMe
chem comp atom.drawing 2d coord x: 119.1155
chem comp atom.drawing 2d coord y: 370.0000
chem comp atom.pdbx ordinal: 2
chem comp atom.type symbol: C

C3,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: C3
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: AcMe
chem comp atom.drawing 2d coord x: 326.9615
chem comp atom.drawing 2d coord y: 10.0000
chem comp atom.pdbx ordinal: 3
chem comp atom.type symbol: C

C4,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: C4
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: OMe
chem comp atom.drawing 2d coord x: 326.9615
chem comp atom.drawing 2d coord y: 310.0000
chem comp atom.pdbx ordinal: 4
chem comp atom.type symbol: C

C5,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: C5
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: OMe
chem comp atom.drawing 2d coord x: 223.0385
chem comp atom.drawing 2d coord y: 100.0000
chem comp atom.pdbx ordinal: 5
chem comp atom.type symbol: C

C6,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: C6
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: B1
chem comp atom.drawing 2d coord x: 404.9045
chem comp atom.drawing 2d coord y: 265.0000
chem comp atom.pdbx ordinal: 6
chem comp atom.type symbol: C

C7,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: C7
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: B6
chem comp atom.drawing 2d coord x: 404.9045
chem comp atom.drawing 2d coord y: 235.0000
chem comp atom.pdbx ordinal: 7
chem comp atom.type symbol: C

C8,1,bmse010238
type: chem comp atom
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reference to entry: entry
chem comp atom.atom id: C8
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: B2
chem comp atom.drawing 2d coord x: 378.9245
chem comp atom.drawing 2d coord y: 280.0000
chem comp atom.pdbx ordinal: 8
chem comp atom.type symbol: C

C9,1,bmse010238
type: chem comp atom
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reference to entry: entry
chem comp atom.atom id: C9
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: B5
chem comp atom.drawing 2d coord x: 378.9245
chem comp atom.drawing 2d coord y: 220.0000
chem comp atom.pdbx ordinal: 9
chem comp atom.type symbol: C

C10,1,bmse010238
type: chem comp atom
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reference to entry: entry
chem comp atom.atom id: C10
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: C2
chem comp atom.drawing 2d coord x: 223.0385
chem comp atom.drawing 2d coord y: 310.0000
chem comp atom.pdbx ordinal: 10
chem comp atom.type symbol: C

C11,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: C11
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: C6
chem comp atom.drawing 2d coord x: 197.0585
chem comp atom.drawing 2d coord y: 265.0000
chem comp atom.pdbx ordinal: 11
chem comp atom.type symbol: C

C12,1,bmse010238
type: chem comp atom
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reference to entry: entry
chem comp atom.atom id: C12
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: CA
chem comp atom.drawing 2d coord x: 249.0185
chem comp atom.drawing 2d coord y: 265.0000
chem comp atom.pdbx ordinal: 12
chem comp atom.type symbol: C

C13,1,bmse010238
type: chem comp atom
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reference to entry: entry
chem comp atom.atom id: C13
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: A6
chem comp atom.drawing 2d coord x: 326.9615
chem comp atom.drawing 2d coord y: 130.0000
chem comp atom.pdbx ordinal: 13
chem comp atom.type symbol: C

C14,1,bmse010238
type: chem comp atom
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reference to entry: entry
chem comp atom.atom id: C14
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: C3
chem comp atom.drawing 2d coord x: 197.0585
chem comp atom.drawing 2d coord y: 325.0000
chem comp atom.pdbx ordinal: 14
chem comp atom.type symbol: C

C15,1,bmse010238
type: chem comp atom
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reference to entry: entry
chem comp atom.atom id: C15
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: C5
chem comp atom.drawing 2d coord x: 171.0785
chem comp atom.drawing 2d coord y: 280.0000
chem comp atom.pdbx ordinal: 15
chem comp atom.type symbol: C

C16,1,bmse010238
type: chem comp atom
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reference to entry: entry
chem comp atom.atom id: C16
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: A5
chem comp atom.drawing 2d coord x: 326.9615
chem comp atom.drawing 2d coord y: 100.0000
chem comp atom.pdbx ordinal: 16
chem comp atom.type symbol: C

C17,1,bmse010238
type: chem comp atom
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reference to entry: entry
chem comp atom.atom id: C17
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: CB
chem comp atom.drawing 2d coord x: 249.0185
chem comp atom.drawing 2d coord y: 235.0000
chem comp atom.pdbx ordinal: 17
chem comp atom.type symbol: C

C18,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: C18
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: A2
chem comp atom.drawing 2d coord x: 275.0015
chem comp atom.drawing 2d coord y: 130.0000
chem comp atom.pdbx ordinal: 18
chem comp atom.type symbol: C

C19,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: C19
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: G
chem comp atom.drawing 2d coord x: 352.9415
chem comp atom.drawing 2d coord y: 175.0000
chem comp atom.pdbx ordinal: 19
chem comp atom.type symbol: C

C20,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: C20
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: AcC=O
chem comp atom.drawing 2d coord x: 404.9045
chem comp atom.drawing 2d coord y: 175.0000
chem comp atom.pdbx ordinal: 20
chem comp atom.type symbol: C

C21,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: C21
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: AcC=O
chem comp atom.drawing 2d coord x: 145.0955
chem comp atom.drawing 2d coord y: 355.0000
chem comp atom.pdbx ordinal: 21
chem comp atom.type symbol: C

C22,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: C22
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: AcC=O
chem comp atom.drawing 2d coord x: 326.9615
chem comp atom.drawing 2d coord y: 40.0000
chem comp atom.pdbx ordinal: 22
chem comp atom.type symbol: C

C23,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: C23
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.drawing 2d coord x: 223.0385
chem comp atom.drawing 2d coord y: 280.0000
chem comp atom.pdbx ordinal: 23
chem comp atom.type symbol: C

C24,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: C24
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: A1
chem comp atom.drawing 2d coord x: 300.9815
chem comp atom.drawing 2d coord y: 145.0000
chem comp atom.pdbx ordinal: 24
chem comp atom.type symbol: C

C25,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: C25
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: C4
chem comp atom.drawing 2d coord x: 171.0785
chem comp atom.drawing 2d coord y: 310.0000
chem comp atom.pdbx ordinal: 25
chem comp atom.type symbol: C

C26,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: C26
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: B3
chem comp atom.drawing 2d coord x: 352.9415
chem comp atom.drawing 2d coord y: 265.0000
chem comp atom.pdbx ordinal: 26
chem comp atom.type symbol: C

C27,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: C27
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: B4
chem comp atom.drawing 2d coord x: 352.9415
chem comp atom.drawing 2d coord y: 235.0000
chem comp atom.pdbx ordinal: 27
chem comp atom.type symbol: C

C28,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: C28
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: A4
chem comp atom.drawing 2d coord x: 300.9815
chem comp atom.drawing 2d coord y: 85.0000
chem comp atom.pdbx ordinal: 28
chem comp atom.type symbol: C

C29,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: C29
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: A3
chem comp atom.drawing 2d coord x: 275.0015
chem comp atom.drawing 2d coord y: 100.0000
chem comp atom.pdbx ordinal: 29
chem comp atom.type symbol: C

C30,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: C30
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: B
chem comp atom.drawing 2d coord x: 326.9615
chem comp atom.drawing 2d coord y: 190.0000
chem comp atom.pdbx ordinal: 30
chem comp atom.type symbol: C

C31,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: C31
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: CG
chem comp atom.drawing 2d coord x: 275.0015
chem comp atom.drawing 2d coord y: 220.0000
chem comp atom.pdbx ordinal: 31
chem comp atom.type symbol: C

C32,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: C32
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: A
chem comp atom.drawing 2d coord x: 300.9815
chem comp atom.drawing 2d coord y: 175.0000
chem comp atom.pdbx ordinal: 32
chem comp atom.type symbol: C

O33,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: O33
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.drawing 2d coord x: 404.9045
chem comp atom.drawing 2d coord y: 145.0000
chem comp atom.pdbx ordinal: 33
chem comp atom.type symbol: O

O34,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: O34
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.drawing 2d coord x: 171.0785
chem comp atom.drawing 2d coord y: 370.0000
chem comp atom.pdbx ordinal: 34
chem comp atom.type symbol: O

O35,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: O35
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.drawing 2d coord x: 352.9415
chem comp atom.drawing 2d coord y: 55.0000
chem comp atom.pdbx ordinal: 35
chem comp atom.type symbol: O

O36,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: O36
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.drawing 2d coord x: 300.9815
chem comp atom.drawing 2d coord y: 235.0000
chem comp atom.pdbx ordinal: 36
chem comp atom.type symbol: O

O37,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: O37
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.drawing 2d coord x: 326.9615
chem comp atom.drawing 2d coord y: 280.0000
chem comp atom.pdbx ordinal: 37
chem comp atom.type symbol: O

O38,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: O38
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.drawing 2d coord x: 249.0185
chem comp atom.drawing 2d coord y: 85.0000
chem comp atom.pdbx ordinal: 38
chem comp atom.type symbol: O

O39,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: O39
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.drawing 2d coord x: 378.9245
chem comp atom.drawing 2d coord y: 190.0000
chem comp atom.pdbx ordinal: 39
chem comp atom.type symbol: O

O40,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: O40
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.drawing 2d coord x: 145.0955
chem comp atom.drawing 2d coord y: 325.0000
chem comp atom.pdbx ordinal: 40
chem comp atom.type symbol: O

O41,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: O41
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.drawing 2d coord x: 300.9815
chem comp atom.drawing 2d coord y: 55.0000
chem comp atom.pdbx ordinal: 41
chem comp atom.type symbol: O

O42,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: O42
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.drawing 2d coord x: 326.9615
chem comp atom.drawing 2d coord y: 220.0000
chem comp atom.pdbx ordinal: 42
chem comp atom.type symbol: O

O43,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: O43
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.drawing 2d coord x: 275.0015
chem comp atom.drawing 2d coord y: 190.0000
chem comp atom.pdbx ordinal: 43
chem comp atom.type symbol: O

H44,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: H44
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.drawing 2d coord x: 440.1847
chem comp atom.drawing 2d coord y: 173.8920
chem comp atom.pdbx ordinal: 44
chem comp atom.type symbol: H

H45,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: H45
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.drawing 2d coord x: 446.9924
chem comp atom.drawing 2d coord y: 199.3002
chem comp atom.pdbx ordinal: 45
chem comp atom.type symbol: H

H46,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: H46
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: AcMe
chem comp atom.drawing 2d coord x: 421.5843
chem comp atom.drawing 2d coord y: 206.1080
chem comp atom.pdbx ordinal: 46
chem comp atom.type symbol: H

H47,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: H47
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: AcMe
chem comp atom.drawing 2d coord x: 128.4157
chem comp atom.drawing 2d coord y: 386.1079
chem comp atom.pdbx ordinal: 47
chem comp atom.type symbol: H

H48,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: H48
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: AcMe
chem comp atom.drawing 2d coord x: 103.0075
chem comp atom.drawing 2d coord y: 379.3002
chem comp atom.pdbx ordinal: 48
chem comp atom.type symbol: H

H49,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: H49
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: AcMe
chem comp atom.drawing 2d coord x: 109.8153
chem comp atom.drawing 2d coord y: 353.8921
chem comp atom.pdbx ordinal: 49
chem comp atom.type symbol: H

H50,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: H50
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: AcMe
chem comp atom.drawing 2d coord x: 308.3615
chem comp atom.drawing 2d coord y: 10.0000
chem comp atom.pdbx ordinal: 50
chem comp atom.type symbol: H

H51,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: H51
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: AcMe
chem comp atom.drawing 2d coord x: 326.9615
chem comp atom.drawing 2d coord y: -8.6000
chem comp atom.pdbx ordinal: 51
chem comp atom.type symbol: H

H52,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: H52
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: AcMe
chem comp atom.drawing 2d coord x: 345.5615
chem comp atom.drawing 2d coord y: 10.0000
chem comp atom.pdbx ordinal: 52
chem comp atom.type symbol: H

H53,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: H53
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: OMe
chem comp atom.drawing 2d coord x: 345.5615
chem comp atom.drawing 2d coord y: 310.0000
chem comp atom.pdbx ordinal: 53
chem comp atom.type symbol: H

H54,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: H54
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: OMe
chem comp atom.drawing 2d coord x: 326.9615
chem comp atom.drawing 2d coord y: 328.6000
chem comp atom.pdbx ordinal: 54
chem comp atom.type symbol: H

H55,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: H55
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: OMe
chem comp atom.drawing 2d coord x: 308.3615
chem comp atom.drawing 2d coord y: 310.0000
chem comp atom.pdbx ordinal: 55
chem comp atom.type symbol: H

H56,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: H56
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: OMe
chem comp atom.drawing 2d coord x: 232.3387
chem comp atom.drawing 2d coord y: 116.1080
chem comp atom.pdbx ordinal: 56
chem comp atom.type symbol: H

H57,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: H57
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: OMe
chem comp atom.drawing 2d coord x: 206.9305
chem comp atom.drawing 2d coord y: 109.3002
chem comp atom.pdbx ordinal: 57
chem comp atom.type symbol: H

H58,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: H58
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: OMe
chem comp atom.drawing 2d coord x: 213.7383
chem comp atom.drawing 2d coord y: 83.8920
chem comp atom.pdbx ordinal: 58
chem comp atom.type symbol: H

H59,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: H59
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.drawing 2d coord x: 421.0126
chem comp atom.drawing 2d coord y: 274.2999
chem comp atom.pdbx ordinal: 59
chem comp atom.type symbol: H

H60,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: H60
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.drawing 2d coord x: 421.0126
chem comp atom.drawing 2d coord y: 225.7001
chem comp atom.pdbx ordinal: 60
chem comp atom.type symbol: H

H61,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: H61
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.drawing 2d coord x: 378.9250
chem comp atom.drawing 2d coord y: 298.6000
chem comp atom.pdbx ordinal: 61
chem comp atom.type symbol: H

H62,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: H62
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.drawing 2d coord x: 378.9250
chem comp atom.drawing 2d coord y: 201.4000
chem comp atom.pdbx ordinal: 62
chem comp atom.type symbol: H

H63,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: H63
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: C2
chem comp atom.drawing 2d coord x: 239.1466
chem comp atom.drawing 2d coord y: 319.2999
chem comp atom.pdbx ordinal: 63
chem comp atom.type symbol: H

H64,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: H64
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: C6
chem comp atom.drawing 2d coord x: 197.0585
chem comp atom.drawing 2d coord y: 246.4000
chem comp atom.pdbx ordinal: 64
chem comp atom.type symbol: H

H65,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: H65
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.drawing 2d coord x: 265.1266
chem comp atom.drawing 2d coord y: 274.2999
chem comp atom.pdbx ordinal: 65
chem comp atom.type symbol: H

H66,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: H66
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.drawing 2d coord x: 343.0696
chem comp atom.drawing 2d coord y: 139.2999
chem comp atom.pdbx ordinal: 66
chem comp atom.type symbol: H

H67,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: H67
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: C3
chem comp atom.drawing 2d coord x: 197.0585
chem comp atom.drawing 2d coord y: 343.6000
chem comp atom.pdbx ordinal: 67
chem comp atom.type symbol: H

H68,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: H68
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: C5
chem comp atom.drawing 2d coord x: 154.9704
chem comp atom.drawing 2d coord y: 270.7001
chem comp atom.pdbx ordinal: 68
chem comp atom.type symbol: H

H69,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: H69
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.drawing 2d coord x: 343.0696
chem comp atom.drawing 2d coord y: 90.7001
chem comp atom.pdbx ordinal: 69
chem comp atom.type symbol: H

H70,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: H70
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: CB
chem comp atom.drawing 2d coord x: 232.9106
chem comp atom.drawing 2d coord y: 225.6997
chem comp atom.pdbx ordinal: 70
chem comp atom.type symbol: H

H71,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: H71
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.drawing 2d coord x: 258.8934
chem comp atom.drawing 2d coord y: 139.2999
chem comp atom.pdbx ordinal: 71
chem comp atom.type symbol: H

H72,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: H72
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: G1
chem comp atom.drawing 2d coord x: 340.9854
chem comp atom.drawing 2d coord y: 160.7518
chem comp atom.pdbx ordinal: 72
chem comp atom.type symbol: H

H73,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: H73
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: G2
chem comp atom.drawing 2d coord x: 364.8969
chem comp atom.drawing 2d coord y: 160.7512
chem comp atom.pdbx ordinal: 73
chem comp atom.type symbol: H

H74,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: H74
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: B
chem comp atom.drawing 2d coord x: 310.8534
chem comp atom.drawing 2d coord y: 199.2999
chem comp atom.pdbx ordinal: 74
chem comp atom.type symbol: H

H75,1,bmse010238
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
chem comp atom.atom id: H75
chem comp atom.comp id: 1
chem comp atom.entry id: bmse010238
chem comp atom.auth atom id: A
chem comp atom.drawing 2d coord x: 284.8734
chem comp atom.drawing 2d coord y: 165.7001
chem comp atom.pdbx ordinal: 75
chem comp atom.type symbol: H

1,bmse010238,1
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 1
chem comp bond.atom id 1: C1
chem comp bond.atom id 2: C20
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,2
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 2
chem comp bond.atom id 1: C2
chem comp bond.atom id 2: C21
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,3
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 3
chem comp bond.atom id 1: C3
chem comp bond.atom id 2: C22
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,4
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 4
chem comp bond.atom id 1: C4
chem comp bond.atom id 2: O37
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,5
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 5
chem comp bond.atom id 1: C5
chem comp bond.atom id 2: O38
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,6
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 6
chem comp bond.atom id 1: C6
chem comp bond.atom id 2: C7
chem comp bond.type: covalent
chem comp bond.value order: DOUB

1,bmse010238,7
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 7
chem comp bond.atom id 1: C6
chem comp bond.atom id 2: C8
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,8
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 8
chem comp bond.atom id 1: C7
chem comp bond.atom id 2: C9
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,9
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 9
chem comp bond.atom id 1: C8
chem comp bond.atom id 2: C26
chem comp bond.type: covalent
chem comp bond.value order: DOUB

1,bmse010238,10
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 10
chem comp bond.atom id 1: C9
chem comp bond.atom id 2: C27
chem comp bond.type: covalent
chem comp bond.value order: DOUB

1,bmse010238,11
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 11
chem comp bond.atom id 1: C10
chem comp bond.atom id 2: C14
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,12
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 12
chem comp bond.atom id 1: C10
chem comp bond.atom id 2: C23
chem comp bond.type: covalent
chem comp bond.value order: DOUB

1,bmse010238,13
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 13
chem comp bond.atom id 1: C11
chem comp bond.atom id 2: C15
chem comp bond.type: covalent
chem comp bond.value order: DOUB

1,bmse010238,14
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 14
chem comp bond.atom id 1: C11
chem comp bond.atom id 2: C23
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,15
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 15
chem comp bond.atom id 1: C12
chem comp bond.atom id 2: C17
chem comp bond.type: covalent
chem comp bond.value order: DOUB

1,bmse010238,16
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 16
chem comp bond.atom id 1: C12
chem comp bond.atom id 2: C23
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,17
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 17
chem comp bond.atom id 1: C13
chem comp bond.atom id 2: C16
chem comp bond.type: covalent
chem comp bond.value order: DOUB

1,bmse010238,18
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 18
chem comp bond.atom id 1: C13
chem comp bond.atom id 2: C24
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,19
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 19
chem comp bond.atom id 1: C14
chem comp bond.atom id 2: C25
chem comp bond.type: covalent
chem comp bond.value order: DOUB

1,bmse010238,20
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 20
chem comp bond.atom id 1: C15
chem comp bond.atom id 2: C25
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,21
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 21
chem comp bond.atom id 1: C16
chem comp bond.atom id 2: C28
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,22
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 22
chem comp bond.atom id 1: C17
chem comp bond.atom id 2: C31
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,23
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 23
chem comp bond.atom id 1: C18
chem comp bond.atom id 2: C24
chem comp bond.type: covalent
chem comp bond.value order: DOUB

1,bmse010238,24
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 24
chem comp bond.atom id 1: C18
chem comp bond.atom id 2: C29
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,25
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 25
chem comp bond.atom id 1: C19
chem comp bond.atom id 2: C30
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,26
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 26
chem comp bond.atom id 1: C19
chem comp bond.atom id 2: O39
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,27
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 27
chem comp bond.atom id 1: C20
chem comp bond.atom id 2: O33
chem comp bond.type: covalent
chem comp bond.value order: DOUB

1,bmse010238,28
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 28
chem comp bond.atom id 1: C20
chem comp bond.atom id 2: O39
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,29
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 29
chem comp bond.atom id 1: C21
chem comp bond.atom id 2: O34
chem comp bond.type: covalent
chem comp bond.value order: DOUB

1,bmse010238,30
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 30
chem comp bond.atom id 1: C21
chem comp bond.atom id 2: O40
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,31
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 31
chem comp bond.atom id 1: C22
chem comp bond.atom id 2: O35
chem comp bond.type: covalent
chem comp bond.value order: DOUB

1,bmse010238,32
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 32
chem comp bond.atom id 1: C22
chem comp bond.atom id 2: O41
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,33
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 33
chem comp bond.atom id 1: C24
chem comp bond.atom id 2: C32
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,34
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 34
chem comp bond.atom id 1: C25
chem comp bond.atom id 2: O40
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,35
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 35
chem comp bond.atom id 1: C26
chem comp bond.atom id 2: C27
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,36
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 36
chem comp bond.atom id 1: C26
chem comp bond.atom id 2: O37
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,37
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 37
chem comp bond.atom id 1: C27
chem comp bond.atom id 2: O42
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,38
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 38
chem comp bond.atom id 1: C28
chem comp bond.atom id 2: C29
chem comp bond.type: covalent
chem comp bond.value order: DOUB

1,bmse010238,39
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 39
chem comp bond.atom id 1: C28
chem comp bond.atom id 2: O41
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,40
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 40
chem comp bond.atom id 1: C29
chem comp bond.atom id 2: O38
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,41
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 41
chem comp bond.atom id 1: C30
chem comp bond.atom id 2: C32
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,42
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 42
chem comp bond.atom id 1: C30
chem comp bond.atom id 2: O42
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,43
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 43
chem comp bond.atom id 1: C31
chem comp bond.atom id 2: O36
chem comp bond.type: covalent
chem comp bond.value order: DOUB

1,bmse010238,44
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 44
chem comp bond.atom id 1: C31
chem comp bond.atom id 2: O43
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,45
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 45
chem comp bond.atom id 1: C32
chem comp bond.atom id 2: O43
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,46
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 46
chem comp bond.atom id 1: C1
chem comp bond.atom id 2: H44
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,47
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 47
chem comp bond.atom id 1: C1
chem comp bond.atom id 2: H45
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,48
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 48
chem comp bond.atom id 1: C1
chem comp bond.atom id 2: H46
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,49
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 49
chem comp bond.atom id 1: C2
chem comp bond.atom id 2: H47
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,50
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 50
chem comp bond.atom id 1: C2
chem comp bond.atom id 2: H48
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,51
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 51
chem comp bond.atom id 1: C2
chem comp bond.atom id 2: H49
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,52
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 52
chem comp bond.atom id 1: C3
chem comp bond.atom id 2: H50
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,53
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 53
chem comp bond.atom id 1: C3
chem comp bond.atom id 2: H51
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,54
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 54
chem comp bond.atom id 1: C3
chem comp bond.atom id 2: H52
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,55
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 55
chem comp bond.atom id 1: C4
chem comp bond.atom id 2: H53
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,56
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 56
chem comp bond.atom id 1: C4
chem comp bond.atom id 2: H54
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,57
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 57
chem comp bond.atom id 1: C4
chem comp bond.atom id 2: H55
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,58
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 58
chem comp bond.atom id 1: C5
chem comp bond.atom id 2: H56
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,59
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 59
chem comp bond.atom id 1: C5
chem comp bond.atom id 2: H57
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,60
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 60
chem comp bond.atom id 1: C5
chem comp bond.atom id 2: H58
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,61
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 61
chem comp bond.atom id 1: C6
chem comp bond.atom id 2: H59
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,62
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 62
chem comp bond.atom id 1: C7
chem comp bond.atom id 2: H60
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,63
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 63
chem comp bond.atom id 1: C8
chem comp bond.atom id 2: H61
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,64
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 64
chem comp bond.atom id 1: C9
chem comp bond.atom id 2: H62
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,65
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 65
chem comp bond.atom id 1: C10
chem comp bond.atom id 2: H63
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,66
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 66
chem comp bond.atom id 1: C11
chem comp bond.atom id 2: H64
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,67
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 67
chem comp bond.atom id 1: C12
chem comp bond.atom id 2: H65
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,68
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 68
chem comp bond.atom id 1: C13
chem comp bond.atom id 2: H66
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,69
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 69
chem comp bond.atom id 1: C14
chem comp bond.atom id 2: H67
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,70
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 70
chem comp bond.atom id 1: C15
chem comp bond.atom id 2: H68
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,71
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 71
chem comp bond.atom id 1: C16
chem comp bond.atom id 2: H69
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,72
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 72
chem comp bond.atom id 1: C17
chem comp bond.atom id 2: H70
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,73
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 73
chem comp bond.atom id 1: C18
chem comp bond.atom id 2: H71
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,74
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 74
chem comp bond.atom id 1: C19
chem comp bond.atom id 2: H72
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,75
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 75
chem comp bond.atom id 1: C19
chem comp bond.atom id 2: H73
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,76
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 76
chem comp bond.atom id 1: C30
chem comp bond.atom id 2: H74
chem comp bond.type: covalent
chem comp bond.value order: SING

1,bmse010238,77
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse010238
chem comp bond.comp id: 1
chem comp bond.entry id: bmse010238
chem comp bond.id: 77
chem comp bond.atom id 1: C32
chem comp bond.atom id 2: H75
chem comp bond.type: covalent
chem comp bond.value order: SING

1,1,bmse010238
type: chem comp citation
of datablock: info:bmrb.metabolomics/bmse010238
chem comp citation.citation id: 1
chem comp citation.comp id: 1
chem comp citation.entry id: bmse010238
chem comp citation.citation label: citation_1

1,bmse010238,3-(4-Acetoxyphenyl) acrylic acid 3-acetoxy-1-(4-acetoxy-3-methox,abbreviation
type: chem comp common name
of datablock: info:bmrb.metabolomics/bmse010238
chem comp common name.comp id: 1
chem comp common name.entry id: bmse010238
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bmse010238,1
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citation.title: NMR Database of Lignin and Cell Wall Model Compounds.
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citation.year: 2004

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bmse010238,1
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bmse010238
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entry.accession date: 2011-07-18Z
entry.bmrb internal directory name: lignin_cw_compound_77
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bmse010238,1
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sample component.vendor: Richard F. Helm
sample component.vendor product code: n/a
sample component.vendor product name: 3-(4-Acetoxyphenyl) acrylic acid 3-acetoxy-1-(4-acetoxy-3-methoxyphenyl)-2-(2-methoxyphenoxy)propyl ester

bmse010238,6,3
type: sample component
of datablock: info:bmrb.metabolomics/bmse010238
sample component.entry id: bmse010238
sample component.id: 6
sample component.sample id: 3
sample component.assembly id: 1
sample component.concentration val: 100
sample component.concentration val units: %
sample component.entity id: 1
sample component.mol common name: DMSO-d6
sample component.type: Solvent

bmse010238,1
type: sample condition list
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
sample condition list.entry id: bmse010238
sample condition list.id: 1
sample condition list.sf category: sample_conditions
sample condition list.sf framecode: sample_conditions_1

bmse010238,1,pH
type: sample condition variable
of datablock: info:bmrb.metabolomics/bmse010238
sample condition variable.entry id: bmse010238
sample condition variable.sample condition list id: 1
sample condition variable.type: pH
sample condition variable.val: n/a
sample condition variable.val units: pH

bmse010238,1,temperature
type: sample condition variable
of datablock: info:bmrb.metabolomics/bmse010238
sample condition variable.entry id: bmse010238
sample condition variable.sample condition list id: 1
sample condition variable.type: temperature
sample condition variable.val: 297
sample condition variable.val units: K

bmse010238,1
type: software
of datablock: info:bmrb.metabolomics/bmse010238
reference to entry: entry
software.entry id: bmse010238
software.id: 1
software.name: X-WINNMR
software.sf category: software
software.sf framecode: software_1

bmse010238,1,Processing
type: task
of datablock: info:bmrb.metabolomics/bmse010238
task.entry id: bmse010238
task.software id: 1
task.task: Processing

bmse010238,Bruker,1
type: vendor
of datablock: info:bmrb.metabolomics/bmse010238
vendor.entry id: bmse010238
vendor.name: Bruker
vendor.software id: 1