info:bmrb.metabolomics/bmse001116
type: datablock
datablock name: bmse001116
has ambiguous atom chem shift category: ambiguous atom chem shiftCategory
has assembly category: assemblyCategory
has assigned chem shift list category: assigned chem shift listCategory
has assigned spectral transition category: assigned spectral transitionCategory
has atom category: atomCategory
has atom chem shift category: atom chem shiftCategory
has chem comp category: chem compCategory
has chem comp atom category: chem comp atomCategory
has chem comp bond category: chem comp bondCategory
has chem comp citation category: chem comp citationCategory
has chem comp common name category: chem comp common nameCategory
has chem comp db link category: chem comp db linkCategory
has chem comp descriptor category: chem comp descriptorCategory
has chem shift experiment category: chem shift experimentCategory
has chem shift ref category: chem shift refCategory
has chem shift reference category: chem shift referenceCategory
has chem shift software category: chem shift softwareCategory
has citation category: citationCategory
has citation author category: citation authorCategory
has data set category: data setCategory
has datum category: datumCategory
has entity category: entityCategory
has entity assembly category: entity assemblyCategory
has entity comp index category: entity comp indexCategory
has entity experimental src category: entity experimental srcCategory
has entity experimental src list category: entity experimental src listCategory
has entity natural src category: entity natural srcCategory
has entity natural src list category: entity natural src listCategory
has entry category: entryCategory
has entry author category: entry authorCategory
has entry src category: entry srcCategory
has experiment category: experimentCategory
has experiment file category: experiment fileCategory
has experiment list category: experiment listCategory
has nmr spectrometer category: nmr spectrometerCategory
has release category: releaseCategory
has sample category: sampleCategory
has sample component category: sample componentCategory
has sample condition list category: sample condition listCategory
has sample condition variable category: sample condition variableCategory
has software category: softwareCategory
has software citation category: software citationCategory
has spectral dim category: spectral dimCategory
has spectral transition category: spectral transitionCategory
has spectral transition char category: spectral transition charCategory
has spectral transition general char category: spectral transition general charCategory
has task category: taskCategory
has vendor category: vendorCategory

1,3,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 3
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 1

1,4,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 4
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 1

1,5,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 5
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 1

1,6,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 6
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 1

1,7,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 7
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 1

1,8,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 8
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 1

1,9,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 9
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 1

1,10,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 10
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 1

1,11,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 11
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 1

1,12,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 12
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 1

1,13,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 13
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 1

1,16,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 16
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 2

1,32,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 32
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 2

1,35,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 35
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 1

1,36,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 36
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 1

1,37,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 37
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 1

1,38,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 38
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 1

1,39,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 39
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 1

1,40,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 40
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 1

1,41,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 41
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 1

1,42,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 42
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 1

1,43,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 43
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 1

1,44,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 44
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 1

1,45,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 45
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 1

1,53,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 53
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 3

1,54,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 54
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 3

1,55,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 55
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 3

1,56,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 56
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 3

1,57,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 57
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 3

1,58,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 58
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 3

1,59,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 59
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 3

1,60,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 60
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 3

1,61,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 61
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 3

1,62,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 62
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 3

1,63,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 63
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 3

1,64,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 64
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 3

1,65,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 65
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 3

1,66,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 66
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 3

1,67,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 67
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 3

1,68,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 68
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 3

1,69,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 69
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 3

1,70,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 70
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 3

1,71,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 71
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 3

1,72,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 72
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 3

1,73,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 73
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 3

1,74,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 74
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 3

1,105,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 105
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 3

1,106,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 106
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 3

1,107,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 107
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 3

1,108,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 108
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 3

1,109,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 109
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 3

1,110,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 110
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 3

1,111,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 111
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 3

1,112,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 112
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 3

1,113,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 113
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 3

1,114,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 114
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 3

1,115,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 115
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 3

1,116,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 116
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 3

1,117,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 117
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 3

1,118,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 118
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 3

1,119,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 119
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 3

1,120,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 120
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 3

1,121,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 121
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 3

1,122,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 122
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 3

1,123,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 123
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 3

1,124,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 124
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 3

1,125,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 125
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 3

1,126,bmse001116
type: ambiguous atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
ambiguous atom chem shift.assigned chem shift list id: 1
ambiguous atom chem shift.atom chem shift id: 126
ambiguous atom chem shift.entry id: bmse001116
ambiguous atom chem shift.ambiguous shift set id: 3

bmse001116,1
type: assembly
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
assembly.entry id: bmse001116
assembly.id: 1
assembly.name: 16:0 Biotinyl PE,1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine-N-(biotinyl) (sodium salt)
assembly.number of components: 1
assembly.paramagnetic: no
assembly.sf category: assembly
assembly.sf framecode: assembly_1
assembly.thiol state: not present

bmse001116
referenced by assembly: bmse001116,1
referenced by assigned chem shift list: bmse001116,1
referenced by chem comp: bmse001116,BMET001116
referenced by chem comp atom: C1,BMET001116,bmse001116
referenced by chem comp atom: C3,BMET001116,bmse001116
referenced by chem comp atom: C5,BMET001116,bmse001116
referenced by chem comp atom: C7,BMET001116,bmse001116
referenced by chem comp atom: C9,BMET001116,bmse001116
referenced by chem comp atom: C11,BMET001116,bmse001116
referenced by chem comp atom: C13,BMET001116,bmse001116
referenced by chem comp atom: C15,BMET001116,bmse001116
referenced by chem comp atom: C17,BMET001116,bmse001116
referenced by chem comp atom: C19,BMET001116,bmse001116
referenced by chem comp atom: C21,BMET001116,bmse001116
referenced by chem comp atom: C23,BMET001116,bmse001116
referenced by chem comp atom: C25,BMET001116,bmse001116
referenced by chem comp atom: C27,BMET001116,bmse001116
referenced by chem comp atom: C33,BMET001116,bmse001116
referenced by chem comp atom: C44,BMET001116,bmse001116
referenced by chem comp atom: O52,BMET001116,bmse001116
referenced by chem comp atom: O57,BMET001116,bmse001116
referenced by chem comp atom: C37,BMET001116,bmse001116
referenced by chem comp atom: C40,BMET001116,bmse001116
referenced by chem comp atom: C38,BMET001116,bmse001116
referenced by chem comp atom: O59,BMET001116,bmse001116
referenced by chem comp atom: P61,BMET001116,bmse001116
referenced by chem comp atom: O55,BMET001116,bmse001116
referenced by chem comp atom: O56,BMET001116,bmse001116
referenced by chem comp atom: O58,BMET001116,bmse001116
referenced by chem comp atom: C36,BMET001116,bmse001116
referenced by chem comp atom: C35,BMET001116,bmse001116
referenced by chem comp atom: N48,BMET001116,bmse001116
referenced by chem comp atom: C43,BMET001116,bmse001116
referenced by chem comp atom: O51,BMET001116,bmse001116
referenced by chem comp atom: C32,BMET001116,bmse001116
referenced by chem comp atom: C30,BMET001116,bmse001116
referenced by chem comp atom: C29,BMET001116,bmse001116
referenced by chem comp atom: C31,BMET001116,bmse001116
referenced by chem comp atom: C42,BMET001116,bmse001116
referenced by chem comp atom: C46,BMET001116,bmse001116
referenced by chem comp atom: C41,BMET001116,bmse001116
referenced by chem comp atom: C39,BMET001116,bmse001116
referenced by chem comp atom: S62,BMET001116,bmse001116
referenced by chem comp atom: N49,BMET001116,bmse001116
referenced by chem comp atom: C47,BMET001116,bmse001116
referenced by chem comp atom: O54,BMET001116,bmse001116
referenced by chem comp atom: N50,BMET001116,bmse001116
referenced by chem comp atom: O60,BMET001116,bmse001116
referenced by chem comp atom: C45,BMET001116,bmse001116
referenced by chem comp atom: O53,BMET001116,bmse001116
referenced by chem comp atom: C34,BMET001116,bmse001116
referenced by chem comp atom: C28,BMET001116,bmse001116
referenced by chem comp atom: C26,BMET001116,bmse001116
referenced by chem comp atom: C24,BMET001116,bmse001116
referenced by chem comp atom: C22,BMET001116,bmse001116
referenced by chem comp atom: C20,BMET001116,bmse001116
referenced by chem comp atom: C18,BMET001116,bmse001116
referenced by chem comp atom: C16,BMET001116,bmse001116
referenced by chem comp atom: C14,BMET001116,bmse001116
referenced by chem comp atom: C12,BMET001116,bmse001116
referenced by chem comp atom: C10,BMET001116,bmse001116
referenced by chem comp atom: C8,BMET001116,bmse001116
referenced by chem comp atom: C6,BMET001116,bmse001116
referenced by chem comp atom: C4,BMET001116,bmse001116
referenced by chem comp atom: C2,BMET001116,bmse001116
referenced by chem comp atom: Na150,BMET001116,bmse001116
referenced by chem comp atom: H64,BMET001116,bmse001116
referenced by chem comp atom: H63,BMET001116,bmse001116
referenced by chem comp atom: H65,BMET001116,bmse001116
referenced by chem comp atom: H69,BMET001116,bmse001116
referenced by chem comp atom: H70,BMET001116,bmse001116
referenced by chem comp atom: H73,BMET001116,bmse001116
referenced by chem comp atom: H74,BMET001116,bmse001116
referenced by chem comp atom: H77,BMET001116,bmse001116
referenced by chem comp atom: H78,BMET001116,bmse001116
referenced by chem comp atom: H81,BMET001116,bmse001116
referenced by chem comp atom: H82,BMET001116,bmse001116
referenced by chem comp atom: H85,BMET001116,bmse001116
referenced by chem comp atom: H86,BMET001116,bmse001116
referenced by chem comp atom: H89,BMET001116,bmse001116

bmse001116,1
type: assigned chem shift list
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
assigned chem shift list.entry id: bmse001116
assigned chem shift list.id: 1
assigned chem shift list.chem shift reference id: 1
assigned chem shift list.chem shift reference label: chem_shift_ref_set01
assigned chem shift list.sample condition list id: 1
assigned chem shift list.sample condition list label: sample_conditions_1
assigned chem shift list.sf category: assigned_chemical_shifts
assigned chem shift list.sf framecode: chem_shift_set01

bmse001116,1,3,1
type: assigned spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
assigned spectral transition.entry id: bmse001116
assigned spectral transition.spectral dim id: 1
assigned spectral transition.spectral peak list id: 3
assigned spectral transition.spectral transition id: 1
assigned spectral transition.assembly atom id: 30
assigned spectral transition.assigned chem shift list id: 1
assigned spectral transition.atom chem shift id: 22
assigned spectral transition.atom id: C43
assigned spectral transition.comp id: BMET001116
assigned spectral transition.comp index id: 1
assigned spectral transition.entity assembly id: 1
assigned spectral transition.entity id: 1
assigned spectral transition.peak id: 0
assigned spectral transition.val: 175.0327

bmse001116,1,3,4
type: assigned spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
assigned spectral transition.entry id: bmse001116
assigned spectral transition.spectral dim id: 1
assigned spectral transition.spectral peak list id: 3
assigned spectral transition.spectral transition id: 4
assigned spectral transition.assembly atom id: 42
assigned spectral transition.assigned chem shift list id: 1
assigned spectral transition.atom chem shift id: 31
assigned spectral transition.atom id: C47
assigned spectral transition.comp id: BMET001116
assigned spectral transition.comp index id: 1
assigned spectral transition.entity assembly id: 1
assigned spectral transition.entity id: 1
assigned spectral transition.peak id: 0
assigned spectral transition.val: 164.9092

bmse001116,1,3,5
type: assigned spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
assigned spectral transition.entry id: bmse001116
assigned spectral transition.spectral dim id: 1
assigned spectral transition.spectral peak list id: 3
assigned spectral transition.spectral transition id: 5
assigned spectral transition.assembly atom id: 20
assigned spectral transition.assigned chem shift list id: 1
assigned spectral transition.atom chem shift id: 18
assigned spectral transition.atom id: C40
assigned spectral transition.comp id: BMET001116
assigned spectral transition.comp index id: 1
assigned spectral transition.entity assembly id: 1
assigned spectral transition.entity id: 1
assigned spectral transition.peak id: 0
assigned spectral transition.val: 70.8647

bmse001116,1,3,8
type: assigned spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
assigned spectral transition.entry id: bmse001116
assigned spectral transition.spectral dim id: 1
assigned spectral transition.spectral peak list id: 3
assigned spectral transition.spectral transition id: 8
assigned spectral transition.assembly atom id: 27
assigned spectral transition.assigned chem shift list id: 1
assigned spectral transition.atom chem shift id: 20
assigned spectral transition.atom id: C36
assigned spectral transition.comp id: BMET001116
assigned spectral transition.comp index id: 1
assigned spectral transition.entity assembly id: 1
assigned spectral transition.entity id: 1
assigned spectral transition.peak id: 0
assigned spectral transition.val: 64.3818

bmse001116,1,3,9
type: assigned spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
assigned spectral transition.entry id: bmse001116
assigned spectral transition.spectral dim id: 1
assigned spectral transition.spectral peak list id: 3
assigned spectral transition.spectral transition id: 9
assigned spectral transition.assembly atom id: 21
assigned spectral transition.assigned chem shift list id: 1
assigned spectral transition.atom chem shift id: 19
assigned spectral transition.atom id: C38
assigned spectral transition.comp id: BMET001116
assigned spectral transition.comp index id: 1
assigned spectral transition.entity assembly id: 1
assigned spectral transition.entity id: 1
assigned spectral transition.peak id: 0
assigned spectral transition.val: 63.8536

bmse001116,1,3,11
type: assigned spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
assigned spectral transition.entry id: bmse001116
assigned spectral transition.spectral dim id: 1
assigned spectral transition.spectral peak list id: 3
assigned spectral transition.spectral transition id: 11
assigned spectral transition.assembly atom id: 19
assigned spectral transition.assigned chem shift list id: 1
assigned spectral transition.atom chem shift id: 17
assigned spectral transition.atom id: C37
assigned spectral transition.comp id: BMET001116
assigned spectral transition.comp index id: 1
assigned spectral transition.entity assembly id: 1
assigned spectral transition.entity id: 1
assigned spectral transition.peak id: 0
assigned spectral transition.val: 62.9841

bmse001116,1,3,12
type: assigned spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
assigned spectral transition.entry id: bmse001116
assigned spectral transition.spectral dim id: 1
assigned spectral transition.spectral peak list id: 3
assigned spectral transition.spectral transition id: 12
assigned spectral transition.assembly atom id: 37
assigned spectral transition.assigned chem shift list id: 1
assigned spectral transition.atom chem shift id: 28
assigned spectral transition.atom id: C46
assigned spectral transition.comp id: BMET001116
assigned spectral transition.comp index id: 1
assigned spectral transition.entity assembly id: 1
assigned spectral transition.entity id: 1
assigned spectral transition.peak id: 0
assigned spectral transition.val: 62.2626

bmse001116,1,3,13
type: assigned spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
assigned spectral transition.entry id: bmse001116
assigned spectral transition.spectral dim id: 1
assigned spectral transition.spectral peak list id: 3
assigned spectral transition.spectral transition id: 13
assigned spectral transition.assembly atom id: 38
assigned spectral transition.assigned chem shift list id: 1
assigned spectral transition.atom chem shift id: 29
assigned spectral transition.atom id: C41
assigned spectral transition.comp id: BMET001116
assigned spectral transition.comp index id: 1
assigned spectral transition.entity assembly id: 1
assigned spectral transition.entity id: 1
assigned spectral transition.peak id: 0
assigned spectral transition.val: 60.5990

bmse001116,1,3,14
type: assigned spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
assigned spectral transition.entry id: bmse001116
assigned spectral transition.spectral dim id: 1
assigned spectral transition.spectral peak list id: 3
assigned spectral transition.spectral transition id: 14
assigned spectral transition.assembly atom id: 36
assigned spectral transition.assigned chem shift list id: 1
assigned spectral transition.atom chem shift id: 27
assigned spectral transition.atom id: C42
assigned spectral transition.comp id: BMET001116
assigned spectral transition.comp index id: 1
assigned spectral transition.entity assembly id: 1
assigned spectral transition.entity id: 1
assigned spectral transition.peak id: 0
assigned spectral transition.val: 55.8817

bmse001116,1,3,15
type: assigned spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
assigned spectral transition.entry id: bmse001116
assigned spectral transition.spectral dim id: 1
assigned spectral transition.spectral peak list id: 3
assigned spectral transition.spectral transition id: 15
assigned spectral transition.assembly atom id: 39
assigned spectral transition.assigned chem shift list id: 1
assigned spectral transition.atom chem shift id: 30
assigned spectral transition.atom id: C39
assigned spectral transition.comp id: BMET001116
assigned spectral transition.comp index id: 1
assigned spectral transition.entity assembly id: 1
assigned spectral transition.entity id: 1
assigned spectral transition.peak id: 0
assigned spectral transition.val: 40.6917

bmse001116,1,3,16
type: assigned spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
assigned spectral transition.entry id: bmse001116
assigned spectral transition.spectral dim id: 1
assigned spectral transition.spectral peak list id: 3
assigned spectral transition.spectral transition id: 16
assigned spectral transition.assembly atom id: 28
assigned spectral transition.assigned chem shift list id: 1
assigned spectral transition.atom chem shift id: 21
assigned spectral transition.atom id: C35
assigned spectral transition.comp id: BMET001116
assigned spectral transition.comp index id: 1
assigned spectral transition.entity assembly id: 1
assigned spectral transition.entity id: 1
assigned spectral transition.peak id: 0
assigned spectral transition.val: 40.6515

bmse001116,1,3,17
type: assigned spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
assigned spectral transition.entry id: bmse001116
assigned spectral transition.spectral dim id: 1
assigned spectral transition.spectral peak list id: 3
assigned spectral transition.spectral transition id: 17
assigned spectral transition.assembly atom id: 32
assigned spectral transition.assigned chem shift list id: 1
assigned spectral transition.atom chem shift id: 23
assigned spectral transition.atom id: C32
assigned spectral transition.comp id: BMET001116
assigned spectral transition.comp index id: 1
assigned spectral transition.entity assembly id: 1
assigned spectral transition.entity id: 1
assigned spectral transition.peak id: 0
assigned spectral transition.val: 36.0262

bmse001116,1,3,18
type: assigned spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
assigned spectral transition.entry id: bmse001116
assigned spectral transition.spectral dim id: 1
assigned spectral transition.spectral peak list id: 3
assigned spectral transition.spectral transition id: 18
assigned spectral transition.assembly atom id: 15
assigned spectral transition.assigned chem shift list id: 1
assigned spectral transition.atom chem shift id: 15
assigned spectral transition.atom id: C33
assigned spectral transition.comp id: BMET001116
assigned spectral transition.comp index id: 1
assigned spectral transition.entity assembly id: 1
assigned spectral transition.entity id: 1
assigned spectral transition.peak id: 0
assigned spectral transition.val: 34.5925

bmse001116,1,3,31
type: assigned spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
assigned spectral transition.entry id: bmse001116
assigned spectral transition.spectral dim id: 1
assigned spectral transition.spectral peak list id: 3
assigned spectral transition.spectral transition id: 31
assigned spectral transition.assembly atom id: 34
assigned spectral transition.assigned chem shift list id: 1
assigned spectral transition.atom chem shift id: 25
assigned spectral transition.atom id: C29
assigned spectral transition.comp id: BMET001116
assigned spectral transition.comp index id: 1
assigned spectral transition.entity assembly id: 1
assigned spectral transition.entity id: 1
assigned spectral transition.peak id: 0
assigned spectral transition.val: 28.6393

bmse001116,1,3,32
type: assigned spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
assigned spectral transition.entry id: bmse001116
assigned spectral transition.spectral dim id: 1
assigned spectral transition.spectral peak list id: 3
assigned spectral transition.spectral transition id: 32
assigned spectral transition.assembly atom id: 35
assigned spectral transition.assigned chem shift list id: 1
assigned spectral transition.atom chem shift id: 26
assigned spectral transition.atom id: C31
assigned spectral transition.comp id: BMET001116
assigned spectral transition.comp index id: 1
assigned spectral transition.entity assembly id: 1
assigned spectral transition.entity id: 1
assigned spectral transition.peak id: 0
assigned spectral transition.val: 28.3559

bmse001116,1,3,33
type: assigned spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
assigned spectral transition.entry id: bmse001116
assigned spectral transition.spectral dim id: 1
assigned spectral transition.spectral peak list id: 3
assigned spectral transition.spectral transition id: 33
assigned spectral transition.assembly atom id: 33
assigned spectral transition.assigned chem shift list id: 1
assigned spectral transition.atom chem shift id: 24
assigned spectral transition.atom id: C30
assigned spectral transition.comp id: BMET001116
assigned spectral transition.comp index id: 1
assigned spectral transition.entity assembly id: 1
assigned spectral transition.entity id: 1
assigned spectral transition.peak id: 0
assigned spectral transition.val: 25.7717

bmse001116,1,3,35
type: assigned spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
assigned spectral transition.entry id: bmse001116
assigned spectral transition.spectral dim id: 1
assigned spectral transition.spectral peak list id: 3
assigned spectral transition.spectral transition id: 35
assigned spectral transition.assembly atom id: 14
assigned spectral transition.assigned chem shift list id: 1
assigned spectral transition.atom chem shift id: 14
assigned spectral transition.atom id: C27
assigned spectral transition.comp id: BMET001116
assigned spectral transition.comp index id: 1
assigned spectral transition.entity assembly id: 1
assigned spectral transition.entity id: 1
assigned spectral transition.peak id: 0
assigned spectral transition.val: 25.2275

bmse001116,1,3,36
type: assigned spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
assigned spectral transition.entry id: bmse001116
assigned spectral transition.spectral dim id: 1
assigned spectral transition.spectral peak list id: 3
assigned spectral transition.spectral transition id: 36
assigned spectral transition.assembly atom id: 2
assigned spectral transition.assigned chem shift list id: 1
assigned spectral transition.atom chem shift id: 2
assigned spectral transition.atom id: C3
assigned spectral transition.comp id: BMET001116
assigned spectral transition.comp index id: 1
assigned spectral transition.entity assembly id: 1
assigned spectral transition.entity id: 1
assigned spectral transition.peak id: 0
assigned spectral transition.val: 23.0166

bmse001116,1,3,37
type: assigned spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
assigned spectral transition.entry id: bmse001116
assigned spectral transition.spectral dim id: 1
assigned spectral transition.spectral peak list id: 3
assigned spectral transition.spectral transition id: 37
assigned spectral transition.assembly atom id: 1
assigned spectral transition.assigned chem shift list id: 1
assigned spectral transition.atom chem shift id: 1
assigned spectral transition.atom id: C1
assigned spectral transition.comp id: BMET001116
assigned spectral transition.comp index id: 1
assigned spectral transition.entity assembly id: 1
assigned spectral transition.entity id: 1
assigned spectral transition.peak id: 0
assigned spectral transition.val: 14.2501

1,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 1
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: C1
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: C

2,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 2
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: C3
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: C

3,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 3
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: C5
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: C

4,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 4
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: C7
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: C

5,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 5
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: C9
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: C

6,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 6
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: C11
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: C

7,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 7
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: C13
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: C

8,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 8
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: C15
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: C

9,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 9
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: C17
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: C

10,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 10
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: C19
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: C

11,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 11
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: C21
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: C

12,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 12
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: C23
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: C

13,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 13
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: C25
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: C

14,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 14
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: C27
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: C

15,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 15
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: C33
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: C

16,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 16
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: C44
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: C

17,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 17
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: O52
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: O

18,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 18
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: O57
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: O

19,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 19
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: C37
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: C

20,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 20
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: C40
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: C

21,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 21
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: C38
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: C

22,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 22
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: O59
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: O

23,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 23
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: P61
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: P

24,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 24
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: O55
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: O

25,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 25
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: O56
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: O

26,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 26
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: O58
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: O

27,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 27
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: C36
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: C

28,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 28
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: C35
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: C

29,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 29
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: N48
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: N

30,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 30
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: C43
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: C

31,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 31
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: O51
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: O

32,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 32
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: C32
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: C

33,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 33
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: C30
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: C

34,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 34
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: C29
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: C

35,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 35
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: C31
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: C

36,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 36
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: C42
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: C

37,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 37
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: C46
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: C

38,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 38
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: C41
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: C

39,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 39
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: C39
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: C

40,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 40
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: S62
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: S

41,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 41
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: N49
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: N

42,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 42
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: C47
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: C

43,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 43
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: O54
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: O

44,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 44
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: N50
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: N

45,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 45
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: O60
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: O

46,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 46
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: C45
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: C

47,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 47
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: O53
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: O

48,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 48
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: C34
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: C

49,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 49
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: C28
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: C

50,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 50
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: C26
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: C

51,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 51
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: C24
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: C

52,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 52
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: C22
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: C

53,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 53
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: C20
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: C

54,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 54
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: C18
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: C

55,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 55
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: C16
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: C

56,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 56
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: C14
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: C

57,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 57
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: C12
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: C

58,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 58
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: C10
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: C

59,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 59
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: C8
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: C

60,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 60
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: C6
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: C

61,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 61
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: C4
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: C

62,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 62
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: C2
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: C

63,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 63
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: Na150
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: Na

64,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 64
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H64
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

65,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 65
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H63
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

66,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 66
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H65
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

67,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 67
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H69
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

68,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 68
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H70
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

69,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 69
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H73
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

70,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 70
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H74
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

71,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 71
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H77
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

72,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 72
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H78
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

73,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 73
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H81
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

74,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 74
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H82
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

75,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 75
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H85
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

76,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 76
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H86
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

77,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 77
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H89
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

78,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 78
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H90
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

79,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 79
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H93
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

80,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 80
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H94
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

81,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 81
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H97
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

82,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 82
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H98
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

83,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 83
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H101
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

84,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 84
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H102
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

85,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 85
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H105
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

86,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 86
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H106
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

87,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 87
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H109
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

88,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 88
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H110
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

89,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 89
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H113
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

90,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 90
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H114
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

91,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 91
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H117
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

92,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 92
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H118
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

93,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 93
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H129
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

94,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 94
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H130
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

95,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 95
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H137
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

96,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 96
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H138
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

97,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 97
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H143
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

98,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 98
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H139
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

99,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 99
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H140
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

100,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 100
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H135
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

101,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 101
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H136
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

102,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 102
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H133
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

103,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 103
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H134
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

104,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 104
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H147
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

105,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 105
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H127
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

106,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 106
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H128
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

107,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 107
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H123
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

108,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 108
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H124
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

109,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 109
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H121
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

110,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 110
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H122
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

111,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 111
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H125
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

112,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 112
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H126
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

113,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 113
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H145
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

114,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 114
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H146
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

115,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 115
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H144
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

116,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 116
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H141
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

117,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 117
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H142
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

118,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 118
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H148
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

119,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 119
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H149
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

120,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 120
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H131
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

121,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 121
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H132
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

122,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 122
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H119
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

123,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 123
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H120
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

124,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 124
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H115
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

125,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 125
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H116
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

126,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 126
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H111
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

127,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 127
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H112
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

128,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 128
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H107
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

129,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 129
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H108
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

130,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 130
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H103
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

131,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 131
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H104
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

132,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 132
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H99
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

133,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 133
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H100
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

134,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 134
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H95
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

135,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 135
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H96
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

136,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 136
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H91
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

137,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 137
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H92
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

138,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 138
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H87
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

139,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 139
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H88
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

140,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 140
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H83
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

141,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 141
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H84
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

142,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 142
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H79
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

143,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 143
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H80
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

144,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 144
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H75
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

145,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 145
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H76
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

146,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 146
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H71
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

147,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 147
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H72
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

148,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 148
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H66
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

149,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 149
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H68
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

150,1,bmse001116
type: atom
of datablock: info:bmrb.metabolomics/bmse001116
atom.assembly atom id: 150
atom.assembly id: 1
atom.entry id: bmse001116
atom.atom id: H67
atom.atom type id: 0
atom.comp id: BMET001116
atom.comp index id: 1
atom.entity assembly id: 1
atom.entity id: 1
atom.seq id: 1
atom.type symbol: H

1,bmse001116,1
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 1
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 1
atom chem shift.atom id: C1
atom chem shift.atom isotope number: 13
atom chem shift.atom type: C
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 14.24

1,bmse001116,2
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 2
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 2
atom chem shift.atom id: C3
atom chem shift.atom isotope number: 13
atom chem shift.atom type: C
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 22.9839

1,bmse001116,3
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 3
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 3
atom chem shift.atom id: C5
atom chem shift.atom isotope number: 13
atom chem shift.atom type: C
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 29.7791

1,bmse001116,4
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 4
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 4
atom chem shift.atom id: C7
atom chem shift.atom isotope number: 13
atom chem shift.atom type: C
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 29.7791

1,bmse001116,5
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 5
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 5
atom chem shift.atom id: C9
atom chem shift.atom isotope number: 13
atom chem shift.atom type: C
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 29.7791

1,bmse001116,6
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 6
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 6
atom chem shift.atom id: C11
atom chem shift.atom isotope number: 13
atom chem shift.atom type: C
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 29.7791

1,bmse001116,7
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 7
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 7
atom chem shift.atom id: C13
atom chem shift.atom isotope number: 13
atom chem shift.atom type: C
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 29.7791

1,bmse001116,8
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 8
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 8
atom chem shift.atom id: C15
atom chem shift.atom isotope number: 13
atom chem shift.atom type: C
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 29.7791

1,bmse001116,9
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 9
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 9
atom chem shift.atom id: C17
atom chem shift.atom isotope number: 13
atom chem shift.atom type: C
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 29.7791

1,bmse001116,10
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 10
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 10
atom chem shift.atom id: C19
atom chem shift.atom isotope number: 13
atom chem shift.atom type: C
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 29.7791

1,bmse001116,11
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 11
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 11
atom chem shift.atom id: C21
atom chem shift.atom isotope number: 13
atom chem shift.atom type: C
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 32.1775

1,bmse001116,12
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 12
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 12
atom chem shift.atom id: C23
atom chem shift.atom isotope number: 13
atom chem shift.atom type: C
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 29.7791

1,bmse001116,13
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 13
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 13
atom chem shift.atom id: C25
atom chem shift.atom isotope number: 13
atom chem shift.atom type: C
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 29.7791

1,bmse001116,14
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 14
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 14
atom chem shift.atom id: C27
atom chem shift.atom isotope number: 13
atom chem shift.atom type: C
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 25.3323

1,bmse001116,15
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 15
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 15
atom chem shift.atom id: C33
atom chem shift.atom isotope number: 13
atom chem shift.atom type: C
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 34.6757

1,bmse001116,16
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 16
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 16
atom chem shift.atom id: C44
atom chem shift.atom isotope number: 13
atom chem shift.atom type: C
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 174.0647

1,bmse001116,17
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 17
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 19
atom chem shift.atom id: C37
atom chem shift.atom isotope number: 13
atom chem shift.atom type: C
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 63.1058

1,bmse001116,18
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 18
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 20
atom chem shift.atom id: C40
atom chem shift.atom isotope number: 13
atom chem shift.atom type: C
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 70.8632

1,bmse001116,19
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 19
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 21
atom chem shift.atom id: C38
atom chem shift.atom isotope number: 13
atom chem shift.atom type: C
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 63.9052

1,bmse001116,20
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 20
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 27
atom chem shift.atom id: C36
atom chem shift.atom isotope number: 13
atom chem shift.atom type: C
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 64.3549

1,bmse001116,21
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 21
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 28
atom chem shift.atom id: C35
atom chem shift.atom isotope number: 13
atom chem shift.atom type: C
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 40.8214

1,bmse001116,22
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 22
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 30
atom chem shift.atom id: C43
atom chem shift.atom isotope number: 13
atom chem shift.atom type: C
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 175.0327

1,bmse001116,23
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 23
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 32
atom chem shift.atom id: C32
atom chem shift.atom isotope number: 13
atom chem shift.atom type: C
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 36.0248

1,bmse001116,24
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 24
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 33
atom chem shift.atom id: C30
atom chem shift.atom isotope number: 13
atom chem shift.atom type: C
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 25.8319

1,bmse001116,25
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 25
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 34
atom chem shift.atom id: C29
atom chem shift.atom isotope number: 13
atom chem shift.atom type: C
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 28.6299

1,bmse001116,26
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 26
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 35
atom chem shift.atom id: C31
atom chem shift.atom isotope number: 13
atom chem shift.atom type: C
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 28.2802

1,bmse001116,27
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 27
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 36
atom chem shift.atom id: C42
atom chem shift.atom isotope number: 13
atom chem shift.atom type: C
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 55.8109

1,bmse001116,28
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 28
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 37
atom chem shift.atom id: C46
atom chem shift.atom isotope number: 13
atom chem shift.atom type: C
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 62.4063

1,bmse001116,29
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 29
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 38
atom chem shift.atom id: C41
atom chem shift.atom isotope number: 13
atom chem shift.atom type: C
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 60.5576

1,bmse001116,30
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 30
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 39
atom chem shift.atom id: C39
atom chem shift.atom isotope number: 13
atom chem shift.atom type: C
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 40.6215

1,bmse001116,31
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 31
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 42
atom chem shift.atom id: C47
atom chem shift.atom isotope number: 13
atom chem shift.atom type: C
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 164.9092

1,bmse001116,32
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 32
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 46
atom chem shift.atom id: C45
atom chem shift.atom isotope number: 13
atom chem shift.atom type: C
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 174.4326

1,bmse001116,33
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 33
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 48
atom chem shift.atom id: C34
atom chem shift.atom isotope number: 13
atom chem shift.atom type: C
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 34.6757

1,bmse001116,34
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 34
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 49
atom chem shift.atom id: C28
atom chem shift.atom isotope number: 13
atom chem shift.atom type: C
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 25.3323

1,bmse001116,35
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 35
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 50
atom chem shift.atom id: C26
atom chem shift.atom isotope number: 13
atom chem shift.atom type: C
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 29.7791

1,bmse001116,36
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 36
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 51
atom chem shift.atom id: C24
atom chem shift.atom isotope number: 13
atom chem shift.atom type: C
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 29.7791

1,bmse001116,37
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 37
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 52
atom chem shift.atom id: C22
atom chem shift.atom isotope number: 13
atom chem shift.atom type: C
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 29.7791

1,bmse001116,38
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 38
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 53
atom chem shift.atom id: C20
atom chem shift.atom isotope number: 13
atom chem shift.atom type: C
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 29.7791

1,bmse001116,39
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 39
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 54
atom chem shift.atom id: C18
atom chem shift.atom isotope number: 13
atom chem shift.atom type: C
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 29.7791

1,bmse001116,40
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 40
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 55
atom chem shift.atom id: C16
atom chem shift.atom isotope number: 13
atom chem shift.atom type: C
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 29.7791

1,bmse001116,41
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 41
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 56
atom chem shift.atom id: C14
atom chem shift.atom isotope number: 13
atom chem shift.atom type: C
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 29.7791

1,bmse001116,42
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 42
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 57
atom chem shift.atom id: C12
atom chem shift.atom isotope number: 13
atom chem shift.atom type: C
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 29.7791

1,bmse001116,43
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 43
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 58
atom chem shift.atom id: C10
atom chem shift.atom isotope number: 13
atom chem shift.atom type: C
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 29.7791

1,bmse001116,44
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 44
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 59
atom chem shift.atom id: C8
atom chem shift.atom isotope number: 13
atom chem shift.atom type: C
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 29.7791

1,bmse001116,45
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 45
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 60
atom chem shift.atom id: C6
atom chem shift.atom isotope number: 13
atom chem shift.atom type: C
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 29.7791

1,bmse001116,46
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 46
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 61
atom chem shift.atom id: C4
atom chem shift.atom isotope number: 13
atom chem shift.atom type: C
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 22.9839

1,bmse001116,47
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 47
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 62
atom chem shift.atom id: C2
atom chem shift.atom isotope number: 13
atom chem shift.atom type: C
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 14.24

1,bmse001116,48
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 48
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 64
atom chem shift.atom id: H64
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 0.8785

1,bmse001116,49
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 49
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 65
atom chem shift.atom id: H63
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 0.8785

1,bmse001116,50
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 50
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 66
atom chem shift.atom id: H65
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 0.8785

1,bmse001116,51
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 51
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 67
atom chem shift.atom id: H69
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.2743

1,bmse001116,52
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 52
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 68
atom chem shift.atom id: H70
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.2743

1,bmse001116,53
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 53
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 69
atom chem shift.atom id: H73
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.25

1,bmse001116,54
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 54
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 70
atom chem shift.atom id: H74
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.25

1,bmse001116,55
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 55
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 71
atom chem shift.atom id: H77
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.25

1,bmse001116,56
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 56
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 72
atom chem shift.atom id: H78
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.25

1,bmse001116,57
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 57
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 73
atom chem shift.atom id: H81
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.25

1,bmse001116,58
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 58
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 74
atom chem shift.atom id: H82
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.25

1,bmse001116,59
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 59
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 75
atom chem shift.atom id: H85
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.25

1,bmse001116,60
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 60
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 76
atom chem shift.atom id: H86
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.25

1,bmse001116,61
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 61
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 77
atom chem shift.atom id: H89
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.25

1,bmse001116,62
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 62
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 78
atom chem shift.atom id: H90
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.25

1,bmse001116,63
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 63
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 79
atom chem shift.atom id: H93
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.25

1,bmse001116,64
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 64
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 80
atom chem shift.atom id: H94
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.25

1,bmse001116,65
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 65
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 81
atom chem shift.atom id: H97
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.25

1,bmse001116,66
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 66
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 82
atom chem shift.atom id: H98
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.25

1,bmse001116,67
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 67
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 83
atom chem shift.atom id: H101
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.25

1,bmse001116,68
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 68
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 84
atom chem shift.atom id: H102
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.25

1,bmse001116,69
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 69
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 85
atom chem shift.atom id: H105
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.25

1,bmse001116,70
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 70
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 86
atom chem shift.atom id: H106
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.25

1,bmse001116,71
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 71
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 87
atom chem shift.atom id: H109
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.25

1,bmse001116,72
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 72
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 88
atom chem shift.atom id: H110
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.25

1,bmse001116,73
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 73
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 89
atom chem shift.atom id: H113
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.25

1,bmse001116,74
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 74
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 90
atom chem shift.atom id: H114
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.25

1,bmse001116,75
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 75
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 91
atom chem shift.atom id: H117
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.5972

1,bmse001116,76
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 76
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 92
atom chem shift.atom id: H118
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.5972

1,bmse001116,77
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 77
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 93
atom chem shift.atom id: H129
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 2.316

1,bmse001116,78
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 78
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 94
atom chem shift.atom id: H130
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 2.316

1,bmse001116,79
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 79
atom chem shift.ambiguity code: 2
atom chem shift.assembly atom id: 95
atom chem shift.atom id: H137
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 4.1721

1,bmse001116,80
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 80
atom chem shift.ambiguity code: 2
atom chem shift.assembly atom id: 96
atom chem shift.atom id: H138
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 4.4055

1,bmse001116,81
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 81
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 97
atom chem shift.atom id: H143
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 5.2282

1,bmse001116,82
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 82
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 98
atom chem shift.atom id: H139
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 3.9642

1,bmse001116,83
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 83
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 99
atom chem shift.atom id: H140
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 3.9642

1,bmse001116,84
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 84
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 100
atom chem shift.atom id: H135
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 3.9059

1,bmse001116,85
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 85
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 101
atom chem shift.atom id: H136
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 3.9059

1,bmse001116,86
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 86
atom chem shift.ambiguity code: 2
atom chem shift.assembly atom id: 102
atom chem shift.atom id: H133
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 3.3953

1,bmse001116,87
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 87
atom chem shift.ambiguity code: 2
atom chem shift.assembly atom id: 103
atom chem shift.atom id: H134
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 3.4281

1,bmse001116,88
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 88
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 105
atom chem shift.atom id: H127
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 2.2257

1,bmse001116,89
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 89
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 106
atom chem shift.atom id: H128
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 2.2257

1,bmse001116,90
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 90
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 107
atom chem shift.atom id: H123
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.6701

1,bmse001116,91
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 91
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 108
atom chem shift.atom id: H124
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.6701

1,bmse001116,92
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 92
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 109
atom chem shift.atom id: H121
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.4445

1,bmse001116,93
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 93
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 110
atom chem shift.atom id: H122
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.4445

1,bmse001116,94
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 94
atom chem shift.ambiguity code: 2
atom chem shift.assembly atom id: 111
atom chem shift.atom id: H125
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.625

1,bmse001116,95
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 95
atom chem shift.ambiguity code: 2
atom chem shift.assembly atom id: 112
atom chem shift.atom id: H126
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.7361

1,bmse001116,96
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 96
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 113
atom chem shift.atom id: H145
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 3.1874

1,bmse001116,97
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 97
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 114
atom chem shift.atom id: H146
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 4.3253

1,bmse001116,98
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 98
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 115
atom chem shift.atom id: H144
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 4.5003

1,bmse001116,99
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 99
atom chem shift.ambiguity code: 2
atom chem shift.assembly atom id: 116
atom chem shift.atom id: H141
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 2.7206

1,bmse001116,100
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 100
atom chem shift.ambiguity code: 2
atom chem shift.assembly atom id: 117
atom chem shift.atom id: H142
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 2.9285

1,bmse001116,101
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 101
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 120
atom chem shift.atom id: H131
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 2.316

1,bmse001116,102
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 102
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 121
atom chem shift.atom id: H132
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 2.316

1,bmse001116,103
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 103
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 122
atom chem shift.atom id: H119
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.5972

1,bmse001116,104
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 104
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 123
atom chem shift.atom id: H120
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.5972

1,bmse001116,105
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 105
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 124
atom chem shift.atom id: H115
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.25

1,bmse001116,106
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 106
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 125
atom chem shift.atom id: H116
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.2813

1,bmse001116,107
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 107
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 126
atom chem shift.atom id: H111
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.25

1,bmse001116,108
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 108
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 127
atom chem shift.atom id: H112
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.25

1,bmse001116,109
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 109
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 128
atom chem shift.atom id: H107
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.25

1,bmse001116,110
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 110
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 129
atom chem shift.atom id: H108
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.25

1,bmse001116,111
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 111
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 130
atom chem shift.atom id: H103
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.25

1,bmse001116,112
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 112
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 131
atom chem shift.atom id: H104
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.25

1,bmse001116,113
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 113
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 132
atom chem shift.atom id: H99
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.25

1,bmse001116,114
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 114
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 133
atom chem shift.atom id: H100
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.25

1,bmse001116,115
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 115
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 134
atom chem shift.atom id: H95
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.25

1,bmse001116,116
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 116
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 135
atom chem shift.atom id: H96
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.25

1,bmse001116,117
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 117
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 136
atom chem shift.atom id: H91
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.25

1,bmse001116,118
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 118
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 137
atom chem shift.atom id: H92
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.25

1,bmse001116,119
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 119
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 138
atom chem shift.atom id: H87
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.25

1,bmse001116,120
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 120
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 139
atom chem shift.atom id: H88
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.25

1,bmse001116,121
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 121
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 140
atom chem shift.atom id: H83
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.25

1,bmse001116,122
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 122
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 141
atom chem shift.atom id: H84
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.25

1,bmse001116,123
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 123
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 142
atom chem shift.atom id: H79
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.25

1,bmse001116,124
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 124
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 143
atom chem shift.atom id: H80
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.25

1,bmse001116,125
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 125
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 144
atom chem shift.atom id: H75
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.25

1,bmse001116,126
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 126
atom chem shift.ambiguity code: 4
atom chem shift.assembly atom id: 145
atom chem shift.atom id: H76
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.25

1,bmse001116,127
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 127
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 146
atom chem shift.atom id: H71
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.2743

1,bmse001116,128
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 128
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 147
atom chem shift.atom id: H72
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 1.2743

1,bmse001116,129
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 129
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 148
atom chem shift.atom id: H66
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 0.8785

1,bmse001116,130
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 130
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 149
atom chem shift.atom id: H68
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 0.8785

1,bmse001116,131
type: atom chem shift
of datablock: info:bmrb.metabolomics/bmse001116
atom chem shift.assigned chem shift list id: 1
atom chem shift.entry id: bmse001116
atom chem shift.id: 131
atom chem shift.ambiguity code: 1
atom chem shift.assembly atom id: 150
atom chem shift.atom id: H67
atom chem shift.atom isotope number: 1
atom chem shift.atom type: H
atom chem shift.comp id: BMET001116
atom chem shift.comp index id: 1
atom chem shift.entity assembly id: 1
atom chem shift.entity id: 1
atom chem shift.seq id: 0
atom chem shift.val: 0.8785

bmse001116,BMET001116
type: chem comp
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp.entry id: bmse001116
chem comp.id: BMET001116
chem comp.aromatic: no
chem comp.formal charge: 0
chem comp.formula: C47H87N3NaO10PS
chem comp.formula mono iso wt 13c: 986.7324
chem comp.formula mono iso wt 13c 15n: 989.7235
chem comp.formula mono iso wt 15n: 942.5659
chem comp.formula mono iso wt nat: 939.5747
chem comp.formula weight: 940.2363
chem comp.image file format: png
chem comp.image file name: bmse001116.png
chem comp.inchi code: InChI=1S/C47H88N3O10PS.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-44(52)57-37-40(60-45(53)34-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-59-61(55,56)58-36-35-48-43(51)32-30-29-31-42-46-41(39-62-42)49-47(54)50-46;/h40-42,46H,3-39H2,1-2H3,(H,48,51)(H,55,56)(H2,49,50,54);/q;+1/p-1/t40-,41+,42+,46+;/m1./s1
chem comp.initial date: 2016-02-15Z
chem comp.name: 16:0 Biotinyl PE,1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine-N-(biotinyl) (sodium salt)
chem comp.number atoms all: 150
chem comp.number atoms nh: 63
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: bmse001116.mol
chem comp.type: NON-POLYMER

C1,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: C1
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 1.565
chem comp atom.drawing 2d coord y: 1.9277
chem comp atom.pdbx ordinal: 1
chem comp atom.stereo config: N
chem comp atom.type symbol: C

C3,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: C3
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 3.1301
chem comp atom.drawing 2d coord y: 1.5951
chem comp atom.pdbx ordinal: 2
chem comp atom.stereo config: N
chem comp atom.type symbol: C

C5,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: C5
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 4.2007
chem comp atom.drawing 2d coord y: 2.7841
chem comp atom.pdbx ordinal: 3
chem comp atom.stereo config: N
chem comp atom.type symbol: C

C7,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: C7
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 5.7657
chem comp atom.drawing 2d coord y: 2.4514
chem comp atom.pdbx ordinal: 4
chem comp atom.stereo config: N
chem comp atom.type symbol: C

C9,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: C9
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 6.8363
chem comp atom.drawing 2d coord y: 3.6405
chem comp atom.pdbx ordinal: 5
chem comp atom.stereo config: N
chem comp atom.type symbol: C

C11,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: C11
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 8.4014
chem comp atom.drawing 2d coord y: 3.3078
chem comp atom.pdbx ordinal: 6
chem comp atom.stereo config: N
chem comp atom.type symbol: C

C13,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: C13
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 9.472
chem comp atom.drawing 2d coord y: 4.4969
chem comp atom.pdbx ordinal: 7
chem comp atom.stereo config: N
chem comp atom.type symbol: C

C15,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: C15
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 11.037
chem comp atom.drawing 2d coord y: 4.1642
chem comp atom.pdbx ordinal: 8
chem comp atom.stereo config: N
chem comp atom.type symbol: C

C17,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: C17
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 12.1076
chem comp atom.drawing 2d coord y: 5.3532
chem comp atom.pdbx ordinal: 9
chem comp atom.stereo config: N
chem comp atom.type symbol: C

C19,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: C19
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 13.6726
chem comp atom.drawing 2d coord y: 5.0206
chem comp atom.pdbx ordinal: 10
chem comp atom.stereo config: N
chem comp atom.type symbol: C

C21,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: C21
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 14.7433
chem comp atom.drawing 2d coord y: 6.2096
chem comp atom.pdbx ordinal: 11
chem comp atom.stereo config: N
chem comp atom.type symbol: C

C23,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: C23
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 16.3083
chem comp atom.drawing 2d coord y: 5.877
chem comp atom.pdbx ordinal: 12
chem comp atom.stereo config: N
chem comp atom.type symbol: C

C25,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: C25
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 17.3789
chem comp atom.drawing 2d coord y: 7.066
chem comp atom.pdbx ordinal: 13
chem comp atom.stereo config: N
chem comp atom.type symbol: C

C27,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: C27
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 18.9439
chem comp atom.drawing 2d coord y: 6.7334
chem comp atom.pdbx ordinal: 14
chem comp atom.stereo config: N
chem comp atom.type symbol: C

C33,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: C33
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 20.0145
chem comp atom.drawing 2d coord y: 7.9224
chem comp atom.pdbx ordinal: 15
chem comp atom.stereo config: N
chem comp atom.type symbol: C

C44,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: C44
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 21.5796
chem comp atom.drawing 2d coord y: 7.5897
chem comp atom.pdbx ordinal: 16
chem comp atom.stereo config: N
chem comp atom.type symbol: C

O52,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: O52
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 22.074
chem comp atom.drawing 2d coord y: 6.0681
chem comp atom.pdbx ordinal: 17
chem comp atom.stereo config: N
chem comp atom.type symbol: O

O57,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: O57
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 22.6502
chem comp atom.drawing 2d coord y: 8.7788
chem comp atom.pdbx ordinal: 18
chem comp atom.stereo config: N
chem comp atom.type symbol: O

C37,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: C37
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 24.2152
chem comp atom.drawing 2d coord y: 8.4461
chem comp atom.pdbx ordinal: 19
chem comp atom.stereo config: N
chem comp atom.type symbol: C

C40,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: C40
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 25.2858
chem comp atom.drawing 2d coord y: 9.6352
chem comp atom.pdbx ordinal: 20
chem comp atom.stereo config: R
chem comp atom.type symbol: C

C38,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: C38
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 26.8075
chem comp atom.drawing 2d coord y: 10.1296
chem comp atom.pdbx ordinal: 21
chem comp atom.stereo config: N
chem comp atom.type symbol: C

O59,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: O59
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 27.9965
chem comp atom.drawing 2d coord y: 9.059
chem comp atom.pdbx ordinal: 22
chem comp atom.stereo config: N
chem comp atom.type symbol: O

P61,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: P61
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 29.5182
chem comp atom.drawing 2d coord y: 9.5534
chem comp atom.pdbx ordinal: 23
chem comp atom.stereo config: N
chem comp atom.type symbol: P

O55,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: O55
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 30.4245
chem comp atom.drawing 2d coord y: 10.872
chem comp atom.pdbx ordinal: 24
chem comp atom.stereo config: N
chem comp atom.type symbol: O

O56,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: O56
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: -1
chem comp atom.drawing 2d coord x: 29.2267
chem comp atom.drawing 2d coord y: 11.1266
chem comp atom.pdbx ordinal: 25
chem comp atom.stereo config: N
chem comp atom.type symbol: O

O58,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: O58
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 30.7073
chem comp atom.drawing 2d coord y: 8.4828
chem comp atom.pdbx ordinal: 26
chem comp atom.stereo config: N
chem comp atom.type symbol: O

C36,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: C36
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 32.229
chem comp atom.drawing 2d coord y: 8.9772
chem comp atom.pdbx ordinal: 27
chem comp atom.stereo config: N
chem comp atom.type symbol: C

C35,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: C35
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 33.418
chem comp atom.drawing 2d coord y: 7.9066
chem comp atom.pdbx ordinal: 28
chem comp atom.stereo config: N
chem comp atom.type symbol: C

N48,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: N48
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 34.9397
chem comp atom.drawing 2d coord y: 8.4011
chem comp atom.pdbx ordinal: 29
chem comp atom.stereo config: N
chem comp atom.type symbol: N

C43,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: C43
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 36.1287
chem comp atom.drawing 2d coord y: 7.3305
chem comp atom.pdbx ordinal: 30
chem comp atom.stereo config: N
chem comp atom.type symbol: C

O51,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: O51
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 35.7961
chem comp atom.drawing 2d coord y: 5.7654
chem comp atom.pdbx ordinal: 31
chem comp atom.stereo config: N
chem comp atom.type symbol: O

C32,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: C32
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 37.6504
chem comp atom.drawing 2d coord y: 7.8249
chem comp atom.pdbx ordinal: 32
chem comp atom.stereo config: N
chem comp atom.type symbol: C

C30,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: C30
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 38.8394
chem comp atom.drawing 2d coord y: 6.7543
chem comp atom.pdbx ordinal: 33
chem comp atom.stereo config: N
chem comp atom.type symbol: C

C29,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: C29
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 40.3611
chem comp atom.drawing 2d coord y: 7.2487
chem comp atom.pdbx ordinal: 34
chem comp atom.stereo config: N
chem comp atom.type symbol: C

C31,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: C31
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 41.5502
chem comp atom.drawing 2d coord y: 6.1781
chem comp atom.pdbx ordinal: 35
chem comp atom.stereo config: N
chem comp atom.type symbol: C

C42,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: C42
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 43.0719
chem comp atom.drawing 2d coord y: 6.6725
chem comp atom.pdbx ordinal: 36
chem comp atom.stereo config: S
chem comp atom.type symbol: C

C46,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: C46
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 44.4575
chem comp atom.drawing 2d coord y: 7.4725
chem comp atom.pdbx ordinal: 37
chem comp atom.stereo config: S
chem comp atom.type symbol: C

C41,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: C41
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 45.6465
chem comp atom.drawing 2d coord y: 6.4019
chem comp atom.pdbx ordinal: 38
chem comp atom.stereo config: R
chem comp atom.type symbol: C

C39,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: C39
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 44.9957
chem comp atom.drawing 2d coord y: 4.9402
chem comp atom.pdbx ordinal: 39
chem comp atom.stereo config: N
chem comp atom.type symbol: C

S62,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: S62
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 43.4045
chem comp atom.drawing 2d coord y: 5.1075
chem comp atom.pdbx ordinal: 40
chem comp atom.stereo config: N
chem comp atom.type symbol: S

N49,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: N49
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 47.0322
chem comp atom.drawing 2d coord y: 7.2019
chem comp atom.pdbx ordinal: 41
chem comp atom.stereo config: N
chem comp atom.type symbol: N

C47,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: C47
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 46.6995
chem comp atom.drawing 2d coord y: 8.767
chem comp atom.pdbx ordinal: 42
chem comp atom.stereo config: N
chem comp atom.type symbol: C

O54,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: O54
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 47.7701
chem comp atom.drawing 2d coord y: 9.956
chem comp atom.pdbx ordinal: 43
chem comp atom.stereo config: N
chem comp atom.type symbol: O

N50,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: N50
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 45.1083
chem comp atom.drawing 2d coord y: 8.9342
chem comp atom.pdbx ordinal: 44
chem comp atom.stereo config: N
chem comp atom.type symbol: N

O60,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: O60
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 24.0968
chem comp atom.drawing 2d coord y: 10.7058
chem comp atom.pdbx ordinal: 45
chem comp atom.stereo config: N
chem comp atom.type symbol: O

C45,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: C45
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 24.4294
chem comp atom.drawing 2d coord y: 12.2708
chem comp atom.pdbx ordinal: 46
chem comp atom.stereo config: N
chem comp atom.type symbol: C

O53,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: O53
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 25.9511
chem comp atom.drawing 2d coord y: 12.7652
chem comp atom.pdbx ordinal: 47
chem comp atom.stereo config: N
chem comp atom.type symbol: O

C34,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: C34
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 23.2404
chem comp atom.drawing 2d coord y: 13.3414
chem comp atom.pdbx ordinal: 48
chem comp atom.stereo config: N
chem comp atom.type symbol: C

C28,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: C28
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 23.5731
chem comp atom.drawing 2d coord y: 14.9064
chem comp atom.pdbx ordinal: 49
chem comp atom.stereo config: N
chem comp atom.type symbol: C

C26,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: C26
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 22.384
chem comp atom.drawing 2d coord y: 15.977
chem comp atom.pdbx ordinal: 50
chem comp atom.stereo config: N
chem comp atom.type symbol: C

C24,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: C24
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 22.7167
chem comp atom.drawing 2d coord y: 17.5421
chem comp atom.pdbx ordinal: 51
chem comp atom.stereo config: N
chem comp atom.type symbol: C

C22,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: C22
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 21.5276
chem comp atom.drawing 2d coord y: 18.6127
chem comp atom.pdbx ordinal: 52
chem comp atom.stereo config: N
chem comp atom.type symbol: C

C20,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: C20
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 21.8603
chem comp atom.drawing 2d coord y: 20.1777
chem comp atom.pdbx ordinal: 53
chem comp atom.stereo config: N
chem comp atom.type symbol: C

C18,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: C18
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 20.6713
chem comp atom.drawing 2d coord y: 21.2483
chem comp atom.pdbx ordinal: 54
chem comp atom.stereo config: N
chem comp atom.type symbol: C

C16,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: C16
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 21.0039
chem comp atom.drawing 2d coord y: 22.8134
chem comp atom.pdbx ordinal: 55
chem comp atom.stereo config: N
chem comp atom.type symbol: C

C14,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: C14
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 19.8149
chem comp atom.drawing 2d coord y: 23.884
chem comp atom.pdbx ordinal: 56
chem comp atom.stereo config: N
chem comp atom.type symbol: C

C12,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: C12
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 20.1475
chem comp atom.drawing 2d coord y: 25.449
chem comp atom.pdbx ordinal: 57
chem comp atom.stereo config: N
chem comp atom.type symbol: C

C10,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: C10
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 18.9585
chem comp atom.drawing 2d coord y: 26.5196
chem comp atom.pdbx ordinal: 58
chem comp atom.stereo config: N
chem comp atom.type symbol: C

C8,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: C8
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 19.2912
chem comp atom.drawing 2d coord y: 28.0847
chem comp atom.pdbx ordinal: 59
chem comp atom.stereo config: N
chem comp atom.type symbol: C

C6,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: C6
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 18.1021
chem comp atom.drawing 2d coord y: 29.1553
chem comp atom.pdbx ordinal: 60
chem comp atom.stereo config: N
chem comp atom.type symbol: C

C4,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: C4
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 18.4348
chem comp atom.drawing 2d coord y: 30.7203
chem comp atom.pdbx ordinal: 61
chem comp atom.stereo config: N
chem comp atom.type symbol: C

C2,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: C2
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 17.2457
chem comp atom.drawing 2d coord y: 31.7909
chem comp atom.pdbx ordinal: 62
chem comp atom.stereo config: N
chem comp atom.type symbol: C

Na150,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: Na150
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 1
chem comp atom.drawing 2d coord x: 51.6938
chem comp atom.drawing 2d coord y: 0.0
chem comp atom.pdbx ordinal: 63
chem comp atom.stereo config: N
chem comp atom.type symbol: Na

H64,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H64
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 1.0706
chem comp atom.drawing 2d coord y: 3.4494
chem comp atom.pdbx ordinal: 64
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H63,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H63
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 0.4944
chem comp atom.drawing 2d coord y: 0.7387
chem comp atom.pdbx ordinal: 65
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H65,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H65
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 0.0
chem comp atom.drawing 2d coord y: 2.2604
chem comp atom.pdbx ordinal: 66
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H69,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H69
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 3.0046
chem comp atom.drawing 2d coord y: 0.0
chem comp atom.pdbx ordinal: 67
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H70,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H70
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 4.1692
chem comp atom.drawing 2d coord y: 0.3784
chem comp atom.pdbx ordinal: 68
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H73,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H73
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 4.3262
chem comp atom.drawing 2d coord y: 4.3792
chem comp atom.pdbx ordinal: 69
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H74,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H74
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 3.1616
chem comp atom.drawing 2d coord y: 4.0007
chem comp atom.pdbx ordinal: 70
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H77,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H77
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 5.6402
chem comp atom.drawing 2d coord y: 0.8564
chem comp atom.pdbx ordinal: 71
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H78,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H78
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 6.8048
chem comp atom.drawing 2d coord y: 1.2348
chem comp atom.pdbx ordinal: 72
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H81,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H81
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 6.9618
chem comp atom.drawing 2d coord y: 5.2356
chem comp atom.pdbx ordinal: 73
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H82,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H82
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 5.7972
chem comp atom.drawing 2d coord y: 4.8571
chem comp atom.pdbx ordinal: 74
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H85,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H85
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 8.2758
chem comp atom.drawing 2d coord y: 1.7128
chem comp atom.pdbx ordinal: 75
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H86,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H86
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 9.4405
chem comp atom.drawing 2d coord y: 2.0912
chem comp atom.pdbx ordinal: 76
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H89,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H89
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 9.5975
chem comp atom.drawing 2d coord y: 6.0919
chem comp atom.pdbx ordinal: 77
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H90,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H90
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 8.4328
chem comp atom.drawing 2d coord y: 5.7135
chem comp atom.pdbx ordinal: 78
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H93,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H93
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 10.9115
chem comp atom.drawing 2d coord y: 2.5691
chem comp atom.pdbx ordinal: 79
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H94,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H94
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 12.0761
chem comp atom.drawing 2d coord y: 2.9476
chem comp atom.pdbx ordinal: 80
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H97,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H97
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 12.2331
chem comp atom.drawing 2d coord y: 6.9483
chem comp atom.pdbx ordinal: 81
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H98,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H98
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 11.0685
chem comp atom.drawing 2d coord y: 6.5699
chem comp atom.pdbx ordinal: 82
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H101,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H101
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 13.5471
chem comp atom.drawing 2d coord y: 3.4255
chem comp atom.pdbx ordinal: 83
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H102,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H102
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 14.7118
chem comp atom.drawing 2d coord y: 3.804
chem comp atom.pdbx ordinal: 84
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H105,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H105
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 14.8688
chem comp atom.drawing 2d coord y: 7.8047
chem comp atom.pdbx ordinal: 85
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H106,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H106
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 13.7041
chem comp atom.drawing 2d coord y: 7.4263
chem comp atom.pdbx ordinal: 86
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H109,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H109
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 16.1828
chem comp atom.drawing 2d coord y: 4.2819
chem comp atom.pdbx ordinal: 87
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H110,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H110
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 17.3474
chem comp atom.drawing 2d coord y: 4.6603
chem comp atom.pdbx ordinal: 88
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H113,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H113
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 17.5044
chem comp atom.drawing 2d coord y: 8.6611
chem comp atom.pdbx ordinal: 89
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H114,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H114
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 16.3398
chem comp atom.drawing 2d coord y: 8.2827
chem comp atom.pdbx ordinal: 90
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H117,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H117
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 18.8184
chem comp atom.drawing 2d coord y: 5.1383
chem comp atom.pdbx ordinal: 91
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H118,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H118
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 19.9831
chem comp atom.drawing 2d coord y: 5.5167
chem comp atom.pdbx ordinal: 92
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H129,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H129
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 20.1401
chem comp atom.drawing 2d coord y: 9.5175
chem comp atom.pdbx ordinal: 93
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H130,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H130
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 18.9754
chem comp atom.drawing 2d coord y: 9.139
chem comp atom.pdbx ordinal: 94
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H137,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H137
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 24.0897
chem comp atom.drawing 2d coord y: 6.8511
chem comp atom.pdbx ordinal: 95
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H138,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H138
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 25.2543
chem comp atom.drawing 2d coord y: 7.2295
chem comp atom.pdbx ordinal: 96
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H143,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H143
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 26.4749
chem comp atom.drawing 2d coord y: 8.5646
chem comp atom.pdbx ordinal: 97
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H139,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H139
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 27.7138
chem comp atom.drawing 2d coord y: 11.4482
chem comp atom.pdbx ordinal: 98
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H140,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H140
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 26.5159
chem comp atom.drawing 2d coord y: 11.7028
chem comp atom.pdbx ordinal: 99
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H135,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H135
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 33.1352
chem comp atom.drawing 2d coord y: 10.2958
chem comp atom.pdbx ordinal: 100
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H136,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H136
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 31.9374
chem comp atom.drawing 2d coord y: 10.5505
chem comp atom.pdbx ordinal: 101
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H133,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H133
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 32.5117
chem comp atom.drawing 2d coord y: 6.588
chem comp atom.pdbx ordinal: 102
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H134,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H134
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 33.7096
chem comp atom.drawing 2d coord y: 6.3334
chem comp atom.pdbx ordinal: 103
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H147,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H147
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 35.2723
chem comp atom.drawing 2d coord y: 9.9661
chem comp atom.pdbx ordinal: 104
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H127,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H127
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 38.5567
chem comp atom.drawing 2d coord y: 9.1435
chem comp atom.pdbx ordinal: 105
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H128,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H128
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 37.3588
chem comp atom.drawing 2d coord y: 9.3981
chem comp atom.pdbx ordinal: 106
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H123,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H123
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 37.9332
chem comp atom.drawing 2d coord y: 5.4357
chem comp atom.pdbx ordinal: 107
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H124,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H124
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 39.131
chem comp atom.drawing 2d coord y: 5.1811
chem comp atom.pdbx ordinal: 108
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H121,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H121
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 41.2674
chem comp atom.drawing 2d coord y: 8.5673
chem comp atom.pdbx ordinal: 109
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H122,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H122
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 40.0695
chem comp atom.drawing 2d coord y: 8.8219
chem comp atom.pdbx ordinal: 110
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H125,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H125
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 40.6439
chem comp atom.drawing 2d coord y: 4.8595
chem comp atom.pdbx ordinal: 111
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H126,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H126
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 41.8417
chem comp atom.drawing 2d coord y: 4.6049
chem comp atom.pdbx ordinal: 112
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H145,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H145
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 42.4211
chem comp atom.drawing 2d coord y: 8.1342
chem comp atom.pdbx ordinal: 113
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H146,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H146
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 43.4724
chem comp atom.drawing 2d coord y: 8.7333
chem comp atom.pdbx ordinal: 114
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H144,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H144
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 46.8356
chem comp atom.drawing 2d coord y: 5.3313
chem comp atom.pdbx ordinal: 115
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H141,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H141
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 46.4085
chem comp atom.drawing 2d coord y: 4.1891
chem comp atom.pdbx ordinal: 116
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H142,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H142
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 44.6631
chem comp atom.drawing 2d coord y: 3.3752
chem comp atom.pdbx ordinal: 117
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H148,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H148
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 48.4938
chem comp atom.drawing 2d coord y: 6.5511
chem comp atom.pdbx ordinal: 118
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H149,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H149
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 44.3083
chem comp atom.drawing 2d coord y: 10.3198
chem comp atom.pdbx ordinal: 119
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H131,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H131
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 21.6453
chem comp atom.drawing 2d coord y: 13.4669
chem comp atom.pdbx ordinal: 120
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H132,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H132
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 22.0238
chem comp atom.drawing 2d coord y: 12.3023
chem comp atom.pdbx ordinal: 121
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H119,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H119
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 25.1681
chem comp atom.drawing 2d coord y: 14.7809
chem comp atom.pdbx ordinal: 122
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H120,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H120
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 24.7897
chem comp atom.drawing 2d coord y: 15.9456
chem comp atom.pdbx ordinal: 123
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H115,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H115
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 20.789
chem comp atom.drawing 2d coord y: 16.1026
chem comp atom.pdbx ordinal: 124
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H116,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H116
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 21.1674
chem comp atom.drawing 2d coord y: 14.9379
chem comp atom.pdbx ordinal: 125
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H111,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H111
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 24.3117
chem comp atom.drawing 2d coord y: 17.4166
chem comp atom.pdbx ordinal: 126
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H112,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H112
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 23.9333
chem comp atom.drawing 2d coord y: 18.5812
chem comp atom.pdbx ordinal: 127
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H107,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H107
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 19.9326
chem comp atom.drawing 2d coord y: 18.7382
chem comp atom.pdbx ordinal: 128
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H108,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H108
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 20.311
chem comp atom.drawing 2d coord y: 17.5736
chem comp atom.pdbx ordinal: 129
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H103,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H103
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 23.4554
chem comp atom.drawing 2d coord y: 20.0522
chem comp atom.pdbx ordinal: 130
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H104,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H104
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 23.0769
chem comp atom.drawing 2d coord y: 21.2169
chem comp atom.pdbx ordinal: 131
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H99,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H99
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 19.0762
chem comp atom.drawing 2d coord y: 21.3739
chem comp atom.pdbx ordinal: 132
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H100,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H100
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 19.4546
chem comp atom.drawing 2d coord y: 20.2092
chem comp atom.pdbx ordinal: 133
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H95,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H95
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 22.599
chem comp atom.drawing 2d coord y: 22.6878
chem comp atom.pdbx ordinal: 134
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H96,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H96
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 22.2206
chem comp atom.drawing 2d coord y: 23.8525
chem comp atom.pdbx ordinal: 135
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H91,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H91
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 18.2198
chem comp atom.drawing 2d coord y: 24.0095
chem comp atom.pdbx ordinal: 136
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H92,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H92
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 18.5982
chem comp atom.drawing 2d coord y: 22.8449
chem comp atom.pdbx ordinal: 137
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H87,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H87
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 21.7426
chem comp atom.drawing 2d coord y: 25.3235
chem comp atom.pdbx ordinal: 138
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H88,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H88
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 21.3642
chem comp atom.drawing 2d coord y: 26.4881
chem comp atom.pdbx ordinal: 139
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H83,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H83
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 17.3634
chem comp atom.drawing 2d coord y: 26.6451
chem comp atom.pdbx ordinal: 140
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H84,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H84
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 17.7418
chem comp atom.drawing 2d coord y: 25.4805
chem comp atom.pdbx ordinal: 141
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H79,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H79
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 20.8862
chem comp atom.drawing 2d coord y: 27.9591
chem comp atom.pdbx ordinal: 142
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H80,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H80
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 20.5078
chem comp atom.drawing 2d coord y: 29.1238
chem comp atom.pdbx ordinal: 143
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H75,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H75
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 16.507
chem comp atom.drawing 2d coord y: 29.2808
chem comp atom.pdbx ordinal: 144
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H76,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H76
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 16.8855
chem comp atom.drawing 2d coord y: 28.1161
chem comp atom.pdbx ordinal: 145
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H71,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H71
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 20.0298
chem comp atom.drawing 2d coord y: 30.5948
chem comp atom.pdbx ordinal: 146
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H72,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H72
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 19.6514
chem comp atom.drawing 2d coord y: 31.7594
chem comp atom.pdbx ordinal: 147
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H66,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H66
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 15.724
chem comp atom.drawing 2d coord y: 31.2965
chem comp atom.pdbx ordinal: 148
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H68,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H68
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 17.5784
chem comp atom.drawing 2d coord y: 33.3559
chem comp atom.pdbx ordinal: 149
chem comp atom.stereo config: N
chem comp atom.type symbol: H

H67,BMET001116,bmse001116
type: chem comp atom
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem comp atom.atom id: H67
chem comp atom.comp id: BMET001116
chem comp atom.entry id: bmse001116
chem comp atom.aromatic flag: no
chem comp atom.charge: 0
chem comp atom.drawing 2d coord x: 16.0567
chem comp atom.drawing 2d coord y: 32.8615
chem comp atom.pdbx ordinal: 150
chem comp atom.stereo config: N
chem comp atom.type symbol: H

BMET001116,bmse001116,1
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 1
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C1
chem comp bond.atom id 2: C3
chem comp bond.ordinal: 1
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,2
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 2
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C3
chem comp bond.atom id 2: C5
chem comp bond.ordinal: 2
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,3
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 3
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C5
chem comp bond.atom id 2: C7
chem comp bond.ordinal: 3
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,4
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 4
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C7
chem comp bond.atom id 2: C9
chem comp bond.ordinal: 4
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,5
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 5
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C9
chem comp bond.atom id 2: C11
chem comp bond.ordinal: 5
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,6
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 6
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C11
chem comp bond.atom id 2: C13
chem comp bond.ordinal: 6
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,7
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 7
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C13
chem comp bond.atom id 2: C15
chem comp bond.ordinal: 7
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,8
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 8
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C15
chem comp bond.atom id 2: C17
chem comp bond.ordinal: 8
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,9
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 9
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C17
chem comp bond.atom id 2: C19
chem comp bond.ordinal: 9
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,10
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 10
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C19
chem comp bond.atom id 2: C21
chem comp bond.ordinal: 10
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,11
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 11
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C21
chem comp bond.atom id 2: C23
chem comp bond.ordinal: 11
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,12
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 12
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C23
chem comp bond.atom id 2: C25
chem comp bond.ordinal: 12
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,13
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 13
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C25
chem comp bond.atom id 2: C27
chem comp bond.ordinal: 13
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,14
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 14
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C27
chem comp bond.atom id 2: C33
chem comp bond.ordinal: 14
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,15
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 15
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C33
chem comp bond.atom id 2: C44
chem comp bond.ordinal: 15
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,16
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 16
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C44
chem comp bond.atom id 2: O52
chem comp bond.ordinal: 16
chem comp bond.stereo config: N
chem comp bond.value order: DOUB

BMET001116,bmse001116,17
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 17
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C44
chem comp bond.atom id 2: O57
chem comp bond.ordinal: 17
chem comp bond.stereo config: N
chem comp bond.type: ester
chem comp bond.value order: SING

BMET001116,bmse001116,18
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 18
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: O57
chem comp bond.atom id 2: C37
chem comp bond.ordinal: 18
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,19
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 19
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C37
chem comp bond.atom id 2: C40
chem comp bond.ordinal: 19
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,20
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 20
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C40
chem comp bond.atom id 2: C38
chem comp bond.ordinal: 20
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,21
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 21
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C38
chem comp bond.atom id 2: O59
chem comp bond.ordinal: 21
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,22
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 22
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: O59
chem comp bond.atom id 2: P61
chem comp bond.ordinal: 22
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,23
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 23
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: P61
chem comp bond.atom id 2: O55
chem comp bond.ordinal: 23
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: DOUB

BMET001116,bmse001116,24
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 24
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: P61
chem comp bond.atom id 2: O56
chem comp bond.ordinal: 24
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,25
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 25
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: P61
chem comp bond.atom id 2: O58
chem comp bond.ordinal: 25
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,26
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 26
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: O58
chem comp bond.atom id 2: C36
chem comp bond.ordinal: 26
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,27
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 27
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C36
chem comp bond.atom id 2: C35
chem comp bond.ordinal: 27
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,28
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 28
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C35
chem comp bond.atom id 2: N48
chem comp bond.ordinal: 28
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,29
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 29
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: N48
chem comp bond.atom id 2: C43
chem comp bond.ordinal: 29
chem comp bond.stereo config: N
chem comp bond.type: amide
chem comp bond.value order: SING

BMET001116,bmse001116,30
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 30
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C43
chem comp bond.atom id 2: O51
chem comp bond.ordinal: 30
chem comp bond.stereo config: N
chem comp bond.value order: DOUB

BMET001116,bmse001116,31
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 31
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C43
chem comp bond.atom id 2: C32
chem comp bond.ordinal: 31
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,32
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 32
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C32
chem comp bond.atom id 2: C30
chem comp bond.ordinal: 32
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,33
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 33
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C30
chem comp bond.atom id 2: C29
chem comp bond.ordinal: 33
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,34
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 34
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C29
chem comp bond.atom id 2: C31
chem comp bond.ordinal: 34
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,35
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 35
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C31
chem comp bond.atom id 2: C42
chem comp bond.ordinal: 35
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,36
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 36
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C42
chem comp bond.atom id 2: C46
chem comp bond.ordinal: 36
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,37
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 37
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C46
chem comp bond.atom id 2: C41
chem comp bond.ordinal: 37
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,38
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 38
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C41
chem comp bond.atom id 2: C39
chem comp bond.ordinal: 38
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,39
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 39
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C39
chem comp bond.atom id 2: S62
chem comp bond.ordinal: 39
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,40
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 40
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: S62
chem comp bond.atom id 2: C42
chem comp bond.ordinal: 40
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,41
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 41
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C41
chem comp bond.atom id 2: N49
chem comp bond.ordinal: 41
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,42
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 42
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: N49
chem comp bond.atom id 2: C47
chem comp bond.ordinal: 42
chem comp bond.stereo config: N
chem comp bond.type: amide
chem comp bond.value order: SING

BMET001116,bmse001116,43
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 43
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C47
chem comp bond.atom id 2: O54
chem comp bond.ordinal: 43
chem comp bond.stereo config: N
chem comp bond.value order: DOUB

BMET001116,bmse001116,44
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 44
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C47
chem comp bond.atom id 2: N50
chem comp bond.ordinal: 44
chem comp bond.stereo config: N
chem comp bond.type: amide
chem comp bond.value order: SING

BMET001116,bmse001116,45
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 45
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: N50
chem comp bond.atom id 2: C46
chem comp bond.ordinal: 45
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,46
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 46
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C40
chem comp bond.atom id 2: O60
chem comp bond.ordinal: 46
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,47
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 47
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: O60
chem comp bond.atom id 2: C45
chem comp bond.ordinal: 47
chem comp bond.stereo config: N
chem comp bond.type: ester
chem comp bond.value order: SING

BMET001116,bmse001116,48
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 48
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C45
chem comp bond.atom id 2: O53
chem comp bond.ordinal: 48
chem comp bond.stereo config: N
chem comp bond.value order: DOUB

BMET001116,bmse001116,49
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 49
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C45
chem comp bond.atom id 2: C34
chem comp bond.ordinal: 49
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,50
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 50
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C34
chem comp bond.atom id 2: C28
chem comp bond.ordinal: 50
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,51
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 51
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C28
chem comp bond.atom id 2: C26
chem comp bond.ordinal: 51
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,52
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 52
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C26
chem comp bond.atom id 2: C24
chem comp bond.ordinal: 52
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,53
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 53
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C24
chem comp bond.atom id 2: C22
chem comp bond.ordinal: 53
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,54
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 54
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C22
chem comp bond.atom id 2: C20
chem comp bond.ordinal: 54
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,55
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 55
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C20
chem comp bond.atom id 2: C18
chem comp bond.ordinal: 55
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,56
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 56
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C18
chem comp bond.atom id 2: C16
chem comp bond.ordinal: 56
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,57
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 57
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C16
chem comp bond.atom id 2: C14
chem comp bond.ordinal: 57
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,58
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 58
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C14
chem comp bond.atom id 2: C12
chem comp bond.ordinal: 58
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,59
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 59
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C12
chem comp bond.atom id 2: C10
chem comp bond.ordinal: 59
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,60
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 60
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C10
chem comp bond.atom id 2: C8
chem comp bond.ordinal: 60
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,61
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 61
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C8
chem comp bond.atom id 2: C6
chem comp bond.ordinal: 61
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,62
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 62
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C6
chem comp bond.atom id 2: C4
chem comp bond.ordinal: 62
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,63
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 63
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C4
chem comp bond.atom id 2: C2
chem comp bond.ordinal: 63
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,64
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 64
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C1
chem comp bond.atom id 2: H64
chem comp bond.ordinal: 64
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,65
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 65
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C1
chem comp bond.atom id 2: H63
chem comp bond.ordinal: 65
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,66
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 66
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C1
chem comp bond.atom id 2: H65
chem comp bond.ordinal: 66
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,67
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 67
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C3
chem comp bond.atom id 2: H69
chem comp bond.ordinal: 67
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,68
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 68
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C3
chem comp bond.atom id 2: H70
chem comp bond.ordinal: 68
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,69
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 69
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C5
chem comp bond.atom id 2: H73
chem comp bond.ordinal: 69
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,70
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 70
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C5
chem comp bond.atom id 2: H74
chem comp bond.ordinal: 70
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,71
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 71
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C7
chem comp bond.atom id 2: H77
chem comp bond.ordinal: 71
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,72
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 72
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C7
chem comp bond.atom id 2: H78
chem comp bond.ordinal: 72
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,73
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 73
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C9
chem comp bond.atom id 2: H81
chem comp bond.ordinal: 73
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,74
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 74
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C9
chem comp bond.atom id 2: H82
chem comp bond.ordinal: 74
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,75
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 75
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C11
chem comp bond.atom id 2: H85
chem comp bond.ordinal: 75
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,76
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 76
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C11
chem comp bond.atom id 2: H86
chem comp bond.ordinal: 76
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,77
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 77
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C13
chem comp bond.atom id 2: H89
chem comp bond.ordinal: 77
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,78
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 78
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C13
chem comp bond.atom id 2: H90
chem comp bond.ordinal: 78
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,79
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 79
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C15
chem comp bond.atom id 2: H93
chem comp bond.ordinal: 79
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,80
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 80
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C15
chem comp bond.atom id 2: H94
chem comp bond.ordinal: 80
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,81
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 81
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C17
chem comp bond.atom id 2: H97
chem comp bond.ordinal: 81
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,82
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 82
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C17
chem comp bond.atom id 2: H98
chem comp bond.ordinal: 82
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,83
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 83
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C19
chem comp bond.atom id 2: H101
chem comp bond.ordinal: 83
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,84
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 84
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C19
chem comp bond.atom id 2: H102
chem comp bond.ordinal: 84
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,85
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 85
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C21
chem comp bond.atom id 2: H105
chem comp bond.ordinal: 85
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,86
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 86
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C21
chem comp bond.atom id 2: H106
chem comp bond.ordinal: 86
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,87
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 87
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C23
chem comp bond.atom id 2: H109
chem comp bond.ordinal: 87
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,88
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 88
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C23
chem comp bond.atom id 2: H110
chem comp bond.ordinal: 88
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,89
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 89
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C25
chem comp bond.atom id 2: H113
chem comp bond.ordinal: 89
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,90
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 90
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C25
chem comp bond.atom id 2: H114
chem comp bond.ordinal: 90
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,91
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 91
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C27
chem comp bond.atom id 2: H117
chem comp bond.ordinal: 91
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,92
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 92
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C27
chem comp bond.atom id 2: H118
chem comp bond.ordinal: 92
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,93
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 93
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C33
chem comp bond.atom id 2: H129
chem comp bond.ordinal: 93
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,94
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 94
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C33
chem comp bond.atom id 2: H130
chem comp bond.ordinal: 94
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,95
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 95
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C37
chem comp bond.atom id 2: H137
chem comp bond.ordinal: 95
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,96
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 96
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C37
chem comp bond.atom id 2: H138
chem comp bond.ordinal: 96
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,97
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 97
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C40
chem comp bond.atom id 2: H143
chem comp bond.ordinal: 97
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,98
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 98
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C38
chem comp bond.atom id 2: H139
chem comp bond.ordinal: 98
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,99
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 99
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C38
chem comp bond.atom id 2: H140
chem comp bond.ordinal: 99
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,100
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 100
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C36
chem comp bond.atom id 2: H135
chem comp bond.ordinal: 100
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,101
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 101
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C36
chem comp bond.atom id 2: H136
chem comp bond.ordinal: 101
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,102
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 102
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C35
chem comp bond.atom id 2: H133
chem comp bond.ordinal: 102
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,103
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 103
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C35
chem comp bond.atom id 2: H134
chem comp bond.ordinal: 103
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,104
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 104
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: N48
chem comp bond.atom id 2: H147
chem comp bond.ordinal: 104
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,105
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 105
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C32
chem comp bond.atom id 2: H127
chem comp bond.ordinal: 105
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,106
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 106
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C32
chem comp bond.atom id 2: H128
chem comp bond.ordinal: 106
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,107
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 107
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C30
chem comp bond.atom id 2: H123
chem comp bond.ordinal: 107
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,108
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 108
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C30
chem comp bond.atom id 2: H124
chem comp bond.ordinal: 108
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,109
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 109
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C29
chem comp bond.atom id 2: H121
chem comp bond.ordinal: 109
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,110
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 110
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C29
chem comp bond.atom id 2: H122
chem comp bond.ordinal: 110
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,111
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 111
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C31
chem comp bond.atom id 2: H125
chem comp bond.ordinal: 111
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,112
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 112
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C31
chem comp bond.atom id 2: H126
chem comp bond.ordinal: 112
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,113
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 113
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C42
chem comp bond.atom id 2: H145
chem comp bond.ordinal: 113
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,114
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 114
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C46
chem comp bond.atom id 2: H146
chem comp bond.ordinal: 114
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,115
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 115
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C41
chem comp bond.atom id 2: H144
chem comp bond.ordinal: 115
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,116
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 116
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C39
chem comp bond.atom id 2: H141
chem comp bond.ordinal: 116
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,117
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 117
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C39
chem comp bond.atom id 2: H142
chem comp bond.ordinal: 117
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,118
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 118
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: N49
chem comp bond.atom id 2: H148
chem comp bond.ordinal: 118
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,119
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 119
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: N50
chem comp bond.atom id 2: H149
chem comp bond.ordinal: 119
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,120
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 120
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C34
chem comp bond.atom id 2: H131
chem comp bond.ordinal: 120
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,121
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 121
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C34
chem comp bond.atom id 2: H132
chem comp bond.ordinal: 121
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,122
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 122
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C28
chem comp bond.atom id 2: H119
chem comp bond.ordinal: 122
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,123
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 123
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C28
chem comp bond.atom id 2: H120
chem comp bond.ordinal: 123
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,124
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 124
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C26
chem comp bond.atom id 2: H115
chem comp bond.ordinal: 124
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,125
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 125
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C26
chem comp bond.atom id 2: H116
chem comp bond.ordinal: 125
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,126
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 126
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C24
chem comp bond.atom id 2: H111
chem comp bond.ordinal: 126
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,127
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 127
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C24
chem comp bond.atom id 2: H112
chem comp bond.ordinal: 127
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,128
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 128
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C22
chem comp bond.atom id 2: H107
chem comp bond.ordinal: 128
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,129
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 129
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C22
chem comp bond.atom id 2: H108
chem comp bond.ordinal: 129
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,130
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 130
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C20
chem comp bond.atom id 2: H103
chem comp bond.ordinal: 130
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,131
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 131
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C20
chem comp bond.atom id 2: H104
chem comp bond.ordinal: 131
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,132
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 132
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C18
chem comp bond.atom id 2: H99
chem comp bond.ordinal: 132
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,133
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 133
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C18
chem comp bond.atom id 2: H100
chem comp bond.ordinal: 133
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,134
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 134
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C16
chem comp bond.atom id 2: H95
chem comp bond.ordinal: 134
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,135
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 135
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C16
chem comp bond.atom id 2: H96
chem comp bond.ordinal: 135
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,136
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 136
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C14
chem comp bond.atom id 2: H91
chem comp bond.ordinal: 136
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,137
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 137
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C14
chem comp bond.atom id 2: H92
chem comp bond.ordinal: 137
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,138
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 138
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C12
chem comp bond.atom id 2: H87
chem comp bond.ordinal: 138
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,139
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 139
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C12
chem comp bond.atom id 2: H88
chem comp bond.ordinal: 139
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,140
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 140
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C10
chem comp bond.atom id 2: H83
chem comp bond.ordinal: 140
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,141
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 141
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C10
chem comp bond.atom id 2: H84
chem comp bond.ordinal: 141
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,142
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 142
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C8
chem comp bond.atom id 2: H79
chem comp bond.ordinal: 142
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,143
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 143
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C8
chem comp bond.atom id 2: H80
chem comp bond.ordinal: 143
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,144
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 144
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C6
chem comp bond.atom id 2: H75
chem comp bond.ordinal: 144
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,145
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 145
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C6
chem comp bond.atom id 2: H76
chem comp bond.ordinal: 145
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,146
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 146
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C4
chem comp bond.atom id 2: H71
chem comp bond.ordinal: 146
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,147
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 147
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C4
chem comp bond.atom id 2: H72
chem comp bond.ordinal: 147
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,148
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 148
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C2
chem comp bond.atom id 2: H66
chem comp bond.ordinal: 148
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,149
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 149
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C2
chem comp bond.atom id 2: H68
chem comp bond.ordinal: 149
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

BMET001116,bmse001116,150
type: chem comp bond
of datablock: info:bmrb.metabolomics/bmse001116
chem comp bond.comp id: BMET001116
chem comp bond.entry id: bmse001116
chem comp bond.id: 150
chem comp bond.aromatic flag: no
chem comp bond.atom id 1: C2
chem comp bond.atom id 2: H67
chem comp bond.ordinal: 150
chem comp bond.stereo config: N
chem comp bond.type: covalent
chem comp bond.value order: SING

1,BMET001116,bmse001116
type: chem comp citation
of datablock: info:bmrb.metabolomics/bmse001116
chem comp citation.citation id: 1
chem comp citation.comp id: BMET001116
chem comp citation.entry id: bmse001116
chem comp citation.citation label: citation_pubchem

BMET001116,bmse001116,16:0 Biotinyl PE,1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine-N-(biotinyl) (sodium salt),name
type: chem comp common name
of datablock: info:bmrb.metabolomics/bmse001116
chem comp common name.comp id: BMET001116
chem comp common name.entry id: bmse001116
chem comp common name.name: 16:0 Biotinyl PE,1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine-N-(biotinyl) (sodium salt)
chem comp common name.type: name

46907860,BMET001116,PubChem,bmse001116
type: chem comp db link
of datablock: info:bmrb.metabolomics/bmse001116
chem comp db link.accession code: 46907860
chem comp db link.comp id: BMET001116
chem comp db link.database code: PubChem
chem comp db link.entry id: bmse001116
chem comp db link.accession code type: cid
chem comp db link.author supplied: yes

info:pubchem.compound/46907860

urn:miriam:pubchem.compound:46907860

https://bmrbpub.pdbj.org/rdf/bmse001116/chem_comp_descriptor/BMET001116,CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)((O-))OCCNC(=O)CCCCC1C2C(CS1)NC(=O)N2)OC(=O)CCCCCCCCCCCCCCC.(Na.),bmse001116,na,2015.09.2,SMILES
type: chem comp descriptor
of datablock: info:bmrb.metabolomics/bmse001116
chem comp descriptor.comp id: BMET001116
chem comp descriptor.descriptor: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=O)CCCCC1C2C(CS1)NC(=O)N2)OC(=O)CCCCCCCCCCCCCCC.[Na+]
chem comp descriptor.entry id: bmse001116
chem comp descriptor.program: na
chem comp descriptor.program version: 2015.09.2
chem comp descriptor.type: SMILES

https://bmrbpub.pdbj.org/rdf/bmse001116/chem_comp_descriptor/BMET001116,CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)((O-))OCCNC(=O)CCCCC1SCC2NC(=O)NC21)OC(=O)CCCCCCCCCCCCCCC.(Na.),bmse001116,na,2015.09.2,SMILES_CA[cell cut: 207 characters, first 200 kept]
type: chem comp descriptor
of datablock: info:bmrb.metabolomics/bmse001116
chem comp descriptor.comp id: BMET001116
chem comp descriptor.descriptor: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=O)CCCCC1SCC2NC(=O)NC21)OC(=O)CCCCCCCCCCCCCCC.[Na+]
chem comp descriptor.entry id: bmse001116
chem comp descriptor.program: na
chem comp descriptor.program version: 2015.09.2
chem comp descriptor.type: SMILES_CANONICAL

https://bmrbpub.pdbj.org/rdf/bmse001116/chem_comp_descriptor/BMET001116,CCCCCCCCCCCCCCCC(=O)OC(CaaH)(OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCCNC(=O)CCCC(CaaH)1SC(CaH)2(CaaH)1NC(=O)N2)(O-).(Na.),bmse001116,na,[cell cut: 212 characters, first 200 kept]
type: chem comp descriptor
of datablock: info:bmrb.metabolomics/bmse001116
chem comp descriptor.comp id: BMET001116
chem comp descriptor.descriptor: CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)[O-].[Na+]
chem comp descriptor.entry id: bmse001116
chem comp descriptor.program: na
chem comp descriptor.program version: 2.3.2
chem comp descriptor.type: SMILES

https://bmrbpub.pdbj.org/rdf/bmse001116/chem_comp_descriptor/BMET001116,CCCCCCCCCCCCCCCC(=O)OC(CaaH)(OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCCNC(=O)CCCC(CaaH)1SC(CaH)2(CaaH)1NC(=O)N2)(O-).(Na.),bmse001116,na,[cell cut: 222 characters, first 200 kept]
type: chem comp descriptor
of datablock: info:bmrb.metabolomics/bmse001116
chem comp descriptor.comp id: BMET001116
chem comp descriptor.descriptor: CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)[O-].[Na+]
chem comp descriptor.entry id: bmse001116
chem comp descriptor.program: na
chem comp descriptor.program version: 2.3.2
chem comp descriptor.type: SMILES_CANONICAL

https://bmrbpub.pdbj.org/rdf/bmse001116/chem_comp_descriptor/BMET001116,CCCCCCCCCCCCCCCC(=O)OC(CaH)(COP(=O)((O-))OCCNC(=O)CCCC(CaaH)1SC(CaaH)2NC(=O)N(CaH)12)OC(=O)CCCCCCCCCCCCCCC.(Na.),bmse001116,na,2[cell cut: 211 characters, first 200 kept]
type: chem comp descriptor
of datablock: info:bmrb.metabolomics/bmse001116
chem comp descriptor.comp id: BMET001116
chem comp descriptor.descriptor: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)OC(=O)CCCCCCCCCCCCCCC.[Na+]
chem comp descriptor.entry id: bmse001116
chem comp descriptor.program: na
chem comp descriptor.program version: 2015.09.2
chem comp descriptor.type: na

s1,bmse001116,na,2.3.2,INCHI
type: chem comp descriptor
of datablock: info:bmrb.metabolomics/bmse001116
chem comp descriptor.comp id: BMET001116
chem comp descriptor.descriptor: InChI=1S/C47H88N3O10PS.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-44(52)57-37-40(60-45(53)34-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-59-61(55,56)58-36-35-48-43(51)32-30-29-31-42-46-41(39-62-42)49-47(54)50-46;/h40-42,46H,3-39H2,1-2H3,(H,48,51)(H,55,56)(H2,49,50,54);/q;+1/p-1/t40-,41+,42+,46+;/m1./s1
chem comp descriptor.entry id: bmse001116
chem comp descriptor.program: na
chem comp descriptor.program version: 2.3.2
chem comp descriptor.type: INCHI

s1,bmse001116,na,2015.09.2,INCHI
type: chem comp descriptor
of datablock: info:bmrb.metabolomics/bmse001116
chem comp descriptor.comp id: BMET001116
chem comp descriptor.descriptor: InChI=1S/C47H88N3O10PS.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-44(52)57-37-40(60-45(53)34-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-59-61(55,56)58-36-35-48-43(51)32-30-29-31-42-46-41(39-62-42)49-47(54)50-46;/h40-42,46H,3-39H2,1-2H3,(H,48,51)(H,55,56)(H2,49,50,54);/q;+1/p-1/t40-,41+,42+,46+;/m1./s1
chem comp descriptor.entry id: bmse001116
chem comp descriptor.program: na
chem comp descriptor.program version: 2015.09.2
chem comp descriptor.type: INCHI

BMET001116,ZBLHTNMJPDLJFU-DISIHPEUSA-M,bmse001116,na,2.3.2,na
type: chem comp descriptor
of datablock: info:bmrb.metabolomics/bmse001116
chem comp descriptor.comp id: BMET001116
chem comp descriptor.descriptor: ZBLHTNMJPDLJFU-DISIHPEUSA-M
chem comp descriptor.entry id: bmse001116
chem comp descriptor.program: na
chem comp descriptor.program version: 2.3.2
chem comp descriptor.type: na

BMET001116,ZBLHTNMJPDLJFU-DISIHPEUSA-M,bmse001116,na,2015.09.2,na
type: chem comp descriptor
of datablock: info:bmrb.metabolomics/bmse001116
chem comp descriptor.comp id: BMET001116
chem comp descriptor.descriptor: ZBLHTNMJPDLJFU-DISIHPEUSA-M
chem comp descriptor.entry id: bmse001116
chem comp descriptor.program: na
chem comp descriptor.program version: 2015.09.2
chem comp descriptor.type: na

s1,bmse001116,na,1.0,INCHI
type: chem comp descriptor
of datablock: info:bmrb.metabolomics/bmse001116
chem comp descriptor.comp id: BMET001116
chem comp descriptor.descriptor: InChI=1S/C47H88N3O10PS.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-44(52)57-37-40(60-45(53)34-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-59-61(55,56)58-36-35-48-43(51)32-30-29-31-42-46-41(39-62-42)49-47(54)50-46;/h40-42,46H,3-39H2,1-2H3,(H,48,51)(H,55,56)(H2,49,50,54);/q;+1/p-1/t40-,41+,42+,46+;/m1./s1
chem comp descriptor.entry id: bmse001116
chem comp descriptor.program: na
chem comp descriptor.program version: 1.0
chem comp descriptor.type: INCHI

1,bmse001116,1
type: chem shift experiment
of datablock: info:bmrb.metabolomics/bmse001116
chem shift experiment.assigned chem shift list id: 1
chem shift experiment.entry id: bmse001116
chem shift experiment.experiment id: 1
chem shift experiment.experiment name: 1D 1H
chem shift experiment.sample id: 1
chem shift experiment.sample label: sample_1
chem shift experiment.sample state: isotropic

1,bmse001116,2
type: chem shift experiment
of datablock: info:bmrb.metabolomics/bmse001116
chem shift experiment.assigned chem shift list id: 1
chem shift experiment.entry id: bmse001116
chem shift experiment.experiment id: 2
chem shift experiment.experiment name: 2D 1H-1H TOCSY
chem shift experiment.sample id: 1
chem shift experiment.sample label: sample_1
chem shift experiment.sample state: isotropic

1,bmse001116,3
type: chem shift experiment
of datablock: info:bmrb.metabolomics/bmse001116
chem shift experiment.assigned chem shift list id: 1
chem shift experiment.entry id: bmse001116
chem shift experiment.experiment id: 3
chem shift experiment.experiment name: 1D 13C
chem shift experiment.sample id: 1
chem shift experiment.sample label: sample_1
chem shift experiment.sample state: isotropic

1,bmse001116,4
type: chem shift experiment
of datablock: info:bmrb.metabolomics/bmse001116
chem shift experiment.assigned chem shift list id: 1
chem shift experiment.entry id: bmse001116
chem shift experiment.experiment id: 4
chem shift experiment.experiment name: 1D DEPT90
chem shift experiment.sample id: 1
chem shift experiment.sample label: sample_1
chem shift experiment.sample state: isotropic

1,bmse001116,5
type: chem shift experiment
of datablock: info:bmrb.metabolomics/bmse001116
chem shift experiment.assigned chem shift list id: 1
chem shift experiment.entry id: bmse001116
chem shift experiment.experiment id: 5
chem shift experiment.experiment name: 1D DEPT135
chem shift experiment.sample id: 1
chem shift experiment.sample label: sample_1
chem shift experiment.sample state: isotropic

1,bmse001116,6
type: chem shift experiment
of datablock: info:bmrb.metabolomics/bmse001116
chem shift experiment.assigned chem shift list id: 1
chem shift experiment.entry id: bmse001116
chem shift experiment.experiment id: 6
chem shift experiment.experiment name: 2D 1H-13C HSQC
chem shift experiment.sample id: 1
chem shift experiment.sample label: sample_1
chem shift experiment.sample state: isotropic

1,bmse001116,8
type: chem shift experiment
of datablock: info:bmrb.metabolomics/bmse001116
chem shift experiment.assigned chem shift list id: 1
chem shift experiment.entry id: bmse001116
chem shift experiment.experiment id: 8
chem shift experiment.experiment name: 2D 1H-13C HMBC
chem shift experiment.sample id: 1
chem shift experiment.sample label: sample_1
chem shift experiment.sample state: isotropic

1,bmse001116,9
type: chem shift experiment
of datablock: info:bmrb.metabolomics/bmse001116
chem shift experiment.assigned chem shift list id: 1
chem shift experiment.entry id: bmse001116
chem shift experiment.experiment id: 9
chem shift experiment.experiment name: 2D 1H-1H COSY
chem shift experiment.sample id: 1
chem shift experiment.sample label: sample_1
chem shift experiment.sample state: isotropic

1,bmse001116,10
type: chem shift experiment
of datablock: info:bmrb.metabolomics/bmse001116
chem shift experiment.assigned chem shift list id: 1
chem shift experiment.entry id: bmse001116
chem shift experiment.experiment id: 10
chem shift experiment.experiment name: 2D 1H-13C HSQC-TOCSY-ADIA
chem shift experiment.sample id: 1
chem shift experiment.sample label: sample_1
chem shift experiment.sample state: isotropic

13,C,1,bmse001116,TMS
type: chem shift ref
of datablock: info:bmrb.metabolomics/bmse001116
chem shift ref.atom isotope number: 13
chem shift ref.atom type: C
chem shift ref.chem shift reference id: 1
chem shift ref.entry id: bmse001116
chem shift ref.mol common name: TMS
chem shift ref.atom group: na
chem shift ref.chem shift units: ppm
chem shift ref.chem shift val: 0.0
chem shift ref.correction val cit id: 0
chem shift ref.indirect shift ratio: 1.0
chem shift ref.indirect shift ratio cit id: 0
chem shift ref.ref method: internal
chem shift ref.ref type: direct

1,H,1,bmse001116,TMS
type: chem shift ref
of datablock: info:bmrb.metabolomics/bmse001116
chem shift ref.atom isotope number: 1
chem shift ref.atom type: H
chem shift ref.chem shift reference id: 1
chem shift ref.entry id: bmse001116
chem shift ref.mol common name: TMS
chem shift ref.atom group: na
chem shift ref.chem shift units: ppm
chem shift ref.chem shift val: 0.0
chem shift ref.correction val cit id: 0
chem shift ref.indirect shift ratio: 1.0
chem shift ref.indirect shift ratio cit id: 0
chem shift ref.ref method: internal
chem shift ref.ref type: direct

bmse001116,1
type: chem shift reference
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
chem shift reference.entry id: bmse001116
chem shift reference.id: 1
chem shift reference.sf category: chem_shift_reference
chem shift reference.sf framecode: chem_shift_ref_set01

1,bmse001116,1
type: chem shift software
of datablock: info:bmrb.metabolomics/bmse001116
chem shift software.assigned chem shift list id: 1
chem shift software.entry id: bmse001116
chem shift software.software id: 1
chem shift software.method id: 0
chem shift software.software label: software_topspin

bmse001116,1
type: citation
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
citation.entry id: bmse001116
citation.id: 1
citation.class: reference citation
citation.doi: 10.1093/nar/gkl1031
citation.journal abbrev: Nucleic Acids Res.
citation.journal issn: 0305-1048
citation.journal issue: Database issue
citation.journal name full: Nucleic acids research
citation.journal volume: 35
citation.page first: D5
citation.page last: 12
citation.pubmed id: 17170002
citation.sf category: citations
citation.sf framecode: citation_pubchem
citation.status: published
citation.title: Database resources of the National Center for Biotechnology Information.
citation.type: journal
citation.year: 2007

info:doi/10.1093/nar/gkl1031

urn:miriam:doi:10.1093/nar/gkl1031

urn:ISSN:0305-1048

urn:miriam:issn:0305-1048

info:pmid/17170002

urn:miriam:pubmed:17170002

bmse001116,2
type: citation
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
citation.entry id: bmse001116
citation.id: 2
citation.class: reference citation
citation.doi: 10.1007/s11306-012-0490-9
citation.journal abbrev: Metabolomics.
citation.journal issn: 1573-3882
citation.journal issue: 3
citation.journal name full: Metabolomics : Official journal of the Metabolomic Society
citation.journal volume: 9
citation.page first: 558
citation.page last: 563
citation.pubmed id: 23678341
citation.sf category: citations
citation.sf framecode: citation_nmrbot
citation.status: published
citation.title: NMRbot: Python scripts enable high-throughput data collection on current Bruker BioSpin NMR spectrometers.
citation.type: journal
citation.year: 2013

info:doi/10.1007/s11306-012-0490-9

urn:miriam:doi:10.1007/s11306-012-0490-9

urn:ISSN:1573-3882

urn:miriam:issn:1573-3882

info:pmid/23678341

urn:miriam:pubmed:23678341

1,bmse001116,1
type: citation author
of datablock: info:bmrb.metabolomics/bmse001116
citation author.citation id: 1
citation author.entry id: bmse001116
citation author.ordinal: 1
citation author.family name: Wheeler
citation author.first initial: D.
citation author.given name: David
citation author.middle initials: L.
citation author.pdbx name: Wheeler, D.L.

1,bmse001116,2
type: citation author
of datablock: info:bmrb.metabolomics/bmse001116
citation author.citation id: 1
citation author.entry id: bmse001116
citation author.ordinal: 2
citation author.family name: Barrett
citation author.first initial: T.
citation author.given name: Tanya
citation author.pdbx name: Barrett, T.

1,bmse001116,3
type: citation author
of datablock: info:bmrb.metabolomics/bmse001116
citation author.citation id: 1
citation author.entry id: bmse001116
citation author.ordinal: 3
citation author.family name: Benson
citation author.first initial: D.
citation author.given name: Dennis
citation author.middle initials: A.
citation author.pdbx name: Benson, D.A.

1,bmse001116,4
type: citation author
of datablock: info:bmrb.metabolomics/bmse001116
citation author.citation id: 1
citation author.entry id: bmse001116
citation author.ordinal: 4
citation author.family name: Bryant
citation author.first initial: S.
citation author.given name: Stephen
citation author.middle initials: H.
citation author.pdbx name: Bryant, S.H.

1,bmse001116,5
type: citation author
of datablock: info:bmrb.metabolomics/bmse001116
citation author.citation id: 1
citation author.entry id: bmse001116
citation author.ordinal: 5
citation author.family name: Canese
citation author.first initial: K.
citation author.given name: Kathi
citation author.pdbx name: Canese, K.

1,bmse001116,6
type: citation author
of datablock: info:bmrb.metabolomics/bmse001116
citation author.citation id: 1
citation author.entry id: bmse001116
citation author.ordinal: 6
citation author.family name: Chetvenin
citation author.first initial: V.
citation author.given name: Vyacheslav
citation author.pdbx name: Chetvenin, V.

1,bmse001116,7
type: citation author
of datablock: info:bmrb.metabolomics/bmse001116
citation author.citation id: 1
citation author.entry id: bmse001116
citation author.ordinal: 7
citation author.family name: Church
citation author.first initial: D.
citation author.given name: Deanna
citation author.middle initials: M.
citation author.pdbx name: Church, D.M.

1,bmse001116,8
type: citation author
of datablock: info:bmrb.metabolomics/bmse001116
citation author.citation id: 1
citation author.entry id: bmse001116
citation author.ordinal: 8
citation author.family name: DiCuccio
citation author.first initial: M.
citation author.given name: Michael
citation author.pdbx name: DiCuccio, M.

1,bmse001116,9
type: citation author
of datablock: info:bmrb.metabolomics/bmse001116
citation author.citation id: 1
citation author.entry id: bmse001116
citation author.ordinal: 9
citation author.family name: Edgar
citation author.first initial: R.
citation author.given name: Ron
citation author.pdbx name: Edgar, R.

1,bmse001116,10
type: citation author
of datablock: info:bmrb.metabolomics/bmse001116
citation author.citation id: 1
citation author.entry id: bmse001116
citation author.ordinal: 10
citation author.family name: Federhen
citation author.first initial: S.
citation author.given name: Scott
citation author.pdbx name: Federhen, S.

1,bmse001116,11
type: citation author
of datablock: info:bmrb.metabolomics/bmse001116
citation author.citation id: 1
citation author.entry id: bmse001116
citation author.ordinal: 11
citation author.family name: Geer
citation author.first initial: L.
citation author.given name: Lewis
citation author.middle initials: Y.
citation author.pdbx name: Geer, L.Y.

1,bmse001116,13
type: citation author
of datablock: info:bmrb.metabolomics/bmse001116
citation author.citation id: 1
citation author.entry id: bmse001116
citation author.ordinal: 13
citation author.family name: Kapustin
citation author.first initial: Y.
citation author.given name: Yuri
citation author.pdbx name: Kapustin, Y.

1,bmse001116,14
type: citation author
of datablock: info:bmrb.metabolomics/bmse001116
citation author.citation id: 1
citation author.entry id: bmse001116
citation author.ordinal: 14
citation author.family name: Khovayko
citation author.first initial: O.
citation author.given name: Oleg
citation author.pdbx name: Khovayko, O.

1,bmse001116,15
type: citation author
of datablock: info:bmrb.metabolomics/bmse001116
citation author.citation id: 1
citation author.entry id: bmse001116
citation author.ordinal: 15
citation author.family name: Landsman
citation author.first initial: D.
citation author.given name: David
citation author.pdbx name: Landsman, D.

1,bmse001116,16
type: citation author
of datablock: info:bmrb.metabolomics/bmse001116
citation author.citation id: 1
citation author.entry id: bmse001116
citation author.ordinal: 16
citation author.family name: Lipman
citation author.first initial: D.
citation author.given name: David
citation author.middle initials: J.
citation author.pdbx name: Lipman, D.J.

1,bmse001116,17
type: citation author
of datablock: info:bmrb.metabolomics/bmse001116
citation author.citation id: 1
citation author.entry id: bmse001116
citation author.ordinal: 17
citation author.family name: Madden
citation author.first initial: T.
citation author.given name: Thomas
citation author.middle initials: L.
citation author.pdbx name: Madden, T.L.

1,bmse001116,18
type: citation author
of datablock: info:bmrb.metabolomics/bmse001116
citation author.citation id: 1
citation author.entry id: bmse001116
citation author.ordinal: 18
citation author.family name: Maglott
citation author.first initial: D.
citation author.given name: Donna
citation author.middle initials: R.
citation author.pdbx name: Maglott, D.R.

1,bmse001116,19
type: citation author
of datablock: info:bmrb.metabolomics/bmse001116
citation author.citation id: 1
citation author.entry id: bmse001116
citation author.ordinal: 19
citation author.family name: Ostell
citation author.first initial: J.
citation author.given name: James
citation author.pdbx name: Ostell, J.

1,bmse001116,20
type: citation author
of datablock: info:bmrb.metabolomics/bmse001116
citation author.citation id: 1
citation author.entry id: bmse001116
citation author.ordinal: 20
citation author.family name: Miller
citation author.first initial: V.
citation author.given name: Vadim
citation author.pdbx name: Miller, V.

1,bmse001116,21
type: citation author
of datablock: info:bmrb.metabolomics/bmse001116
citation author.citation id: 1
citation author.entry id: bmse001116
citation author.ordinal: 21
citation author.family name: Pruitt
citation author.first initial: K.
citation author.given name: Kim
citation author.middle initials: D.
citation author.pdbx name: Pruitt, K.D.

1,bmse001116,22
type: citation author
of datablock: info:bmrb.metabolomics/bmse001116
citation author.citation id: 1
citation author.entry id: bmse001116
citation author.ordinal: 22
citation author.family name: Schuler
citation author.first initial: G.
citation author.given name: Gregory
citation author.middle initials: D.
citation author.pdbx name: Schuler, G.D.

1,bmse001116,23
type: citation author
of datablock: info:bmrb.metabolomics/bmse001116
citation author.citation id: 1
citation author.entry id: bmse001116
citation author.ordinal: 23
citation author.family name: Sequeira
citation author.first initial: E.
citation author.given name: Edwin
citation author.pdbx name: Sequeira, E.

1,bmse001116,24
type: citation author
of datablock: info:bmrb.metabolomics/bmse001116
citation author.citation id: 1
citation author.entry id: bmse001116
citation author.ordinal: 24
citation author.family name: Sherry
citation author.first initial: S.
citation author.given name: Steven
citation author.middle initials: T.
citation author.pdbx name: Sherry, S.T.

1,bmse001116,25
type: citation author
of datablock: info:bmrb.metabolomics/bmse001116
citation author.citation id: 1
citation author.entry id: bmse001116
citation author.ordinal: 25
citation author.family name: Sirotkin
citation author.first initial: K.
citation author.given name: Karl
citation author.pdbx name: Sirotkin, K.

1,bmse001116,26
type: citation author
of datablock: info:bmrb.metabolomics/bmse001116
citation author.citation id: 1
citation author.entry id: bmse001116
citation author.ordinal: 26
citation author.family name: Souvorov
citation author.first initial: A.
citation author.given name: Alexandre
citation author.pdbx name: Souvorov, A.

1,bmse001116,27
type: citation author
of datablock: info:bmrb.metabolomics/bmse001116
citation author.citation id: 1
citation author.entry id: bmse001116
citation author.ordinal: 27
citation author.family name: Starchenko
citation author.first initial: G.
citation author.given name: Grigory
citation author.pdbx name: Starchenko, G.

1,bmse001116,28
type: citation author
of datablock: info:bmrb.metabolomics/bmse001116
citation author.citation id: 1
citation author.entry id: bmse001116
citation author.ordinal: 28
citation author.family name: Tatusov
citation author.first initial: R.
citation author.given name: Roman
citation author.middle initials: L.
citation author.pdbx name: Tatusov, R.L.

1,bmse001116,29
type: citation author
of datablock: info:bmrb.metabolomics/bmse001116
citation author.citation id: 1
citation author.entry id: bmse001116
citation author.ordinal: 29
citation author.family name: Tatusova
citation author.first initial: T.
citation author.given name: Tatiana
citation author.middle initials: A.
citation author.pdbx name: Tatusova, T.A.

1,bmse001116,30
type: citation author
of datablock: info:bmrb.metabolomics/bmse001116
citation author.citation id: 1
citation author.entry id: bmse001116
citation author.ordinal: 30
citation author.family name: Wagner
citation author.first initial: L.
citation author.given name: Lukas
citation author.pdbx name: Wagner, L.

1,bmse001116,31
type: citation author
of datablock: info:bmrb.metabolomics/bmse001116
citation author.citation id: 1
citation author.entry id: bmse001116
citation author.ordinal: 31
citation author.family name: Yaschenko
citation author.first initial: E.
citation author.given name: Eugene
citation author.pdbx name: Yaschenko, E.

2,bmse001116,1
type: citation author
of datablock: info:bmrb.metabolomics/bmse001116
citation author.citation id: 2
citation author.entry id: bmse001116
citation author.ordinal: 1
citation author.family name: Clos
citation author.family title: II
citation author.first initial: L.
citation author.given name: Lawrence
citation author.middle initials: J.
citation author.pdbx name: Clos, L.J.

2,bmse001116,2
type: citation author
of datablock: info:bmrb.metabolomics/bmse001116
citation author.citation id: 2
citation author.entry id: bmse001116
citation author.ordinal: 2
citation author.family name: Jofre
citation author.first initial: M.
citation author.given name: M
citation author.middle initials: F.
citation author.pdbx name: Jofre, M.F.

2,bmse001116,3
type: citation author
of datablock: info:bmrb.metabolomics/bmse001116
citation author.citation id: 2
citation author.entry id: bmse001116
citation author.ordinal: 3
citation author.family name: Ellinger
citation author.first initial: J.
citation author.given name: James
citation author.middle initials: J.
citation author.pdbx name: Ellinger, J.J.

2,bmse001116,4
type: citation author
of datablock: info:bmrb.metabolomics/bmse001116
citation author.citation id: 2
citation author.entry id: bmse001116
citation author.ordinal: 4
citation author.family name: Westler
citation author.first initial: W.
citation author.given name: William
citation author.middle initials: M.
citation author.pdbx name: Westler, W.M.

2,bmse001116,5
type: citation author
of datablock: info:bmrb.metabolomics/bmse001116
citation author.citation id: 2
citation author.entry id: bmse001116
citation author.ordinal: 5
citation author.family name: Markley
citation author.first initial: J.
citation author.given name: John
citation author.middle initials: L.
citation author.pdbx name: Markley, J.L.

bmse001116,assigned chemical shifts
type: data set
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
data set.entry id: bmse001116
data set.type: assigned_chemical_shifts
data set.count: 1

bmse001116,spectral peak list
type: data set
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
data set.entry id: bmse001116
data set.type: spectral_peak_list
data set.count: 5

bmse001116,13C chemical shifts
type: datum
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
datum.entry id: bmse001116
datum.type: 13C chemical shifts
datum.count: 47

bmse001116,1H chemical shifts
type: datum
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
datum.entry id: bmse001116
datum.type: 1H chemical shifts
datum.count: 84

bmse001116,1
type: entity
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
entity.entry id: bmse001116
entity.id: 1
entity.ambiguous chem comp sites: no
entity.ambiguous conformational states: no
entity.formula weight: 940.2363
entity.name: 16:0 Biotinyl PE,1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine-N-(biotinyl) (sodium salt)
entity.nonpolymer comp id: BMET001116
entity.nstd chirality: no
entity.nstd linkage: no
entity.nstd monomer: no
entity.paramagnetic: no
entity.parent entity id: 0
entity.polymer seq one letter code can: (BMET001116)
entity.sf category: entity
entity.sf framecode: entity_1
entity.thiol state: not present
entity.type: non-polymer

1,bmse001116,1
type: entity assembly
of datablock: info:bmrb.metabolomics/bmse001116
entity assembly.assembly id: 1
entity assembly.entry id: bmse001116
entity assembly.id: 1
entity assembly.chemical exchange state: no
entity assembly.conformational isomer: no
entity assembly.entity assembly name: 16:0 Biotinyl PE,1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine-N-(biotinyl) (sodium salt)
entity assembly.entity id: 1
entity assembly.entity label: entity_1
entity assembly.experimental data reported: yes
entity assembly.physical state: native

1,bmse001116,1
type: entity comp index
of datablock: info:bmrb.metabolomics/bmse001116
entity comp index.entity id: 1
entity comp index.entry id: bmse001116
entity comp index.id: 1
entity comp index.auth seq id: 1
entity comp index.comp id: BMET001116
entity comp index.comp label: chem_comp_1

1,bmse001116,1
type: entity experimental src
of datablock: info:bmrb.metabolomics/bmse001116
entity experimental src.entity experimental src list id: 1
entity experimental src.entry id: bmse001116
entity experimental src.id: 1
entity experimental src.citation id: 0
entity experimental src.entity chimera segment id: 0
entity experimental src.entity id: 1
entity experimental src.entity label: entity_1
entity experimental src.host org genus: Not applicable
entity experimental src.host org name common: unidentified
entity experimental src.host org scientific name: unidentified
entity experimental src.host org species: unidentified
entity experimental src.production method: chemical synthesis

bmse001116,1
type: entity experimental src list
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
entity experimental src list.entry id: bmse001116
entity experimental src list.id: 1
entity experimental src list.sf category: experimental_source
entity experimental src list.sf framecode: experimental_source

1,bmse001116,1
type: entity natural src
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
entity natural src.entity natural src list id: 1
entity natural src.entry id: bmse001116
entity natural src.id: 1
entity natural src.citation id: 0
entity natural src.common: yes
entity natural src.entity chimera segment id: 0
entity natural src.entity id: 1
entity natural src.entity label: entity_1
entity natural src.genus: Not applicable
entity natural src.kingdom: Not applicable
entity natural src.ncbi taxonomy id: na
entity natural src.organism name common: unidentified
entity natural src.organism name scientific: unidentified
entity natural src.species: unidentified
entity natural src.superkingdom: Unclassified
entity natural src.type: multiple natural sources

bmse001116,1
type: entity natural src list
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
entity natural src list.entry id: bmse001116
entity natural src list.id: 1
entity natural src list.sf category: natural_source
entity natural src list.sf framecode: natural_source

info:doi/10.13018/BMSE001116

urn:miriam:doi:10.13018/BMSE001116

bmse001116,1
type: entry author
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
entry author.entry id: bmse001116
entry author.ordinal: 1
entry author.family name: Nesterova
entry author.first initial: M.
entry author.given name: Maria
entry author.pdbx name: Nesterova, M.

bmse001116,2
type: entry author
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
entry author.entry id: bmse001116
entry author.ordinal: 2
entry author.family name: Clos
entry author.family title: II
entry author.first initial: L.
entry author.given name: Lawrence
entry author.middle initials: J.
entry author.pdbx name: Clos, L.J.

bmse001116,3
type: entry author
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
entry author.entry id: bmse001116
entry author.ordinal: 3
entry author.family name: Stancic
entry author.first initial: C.
entry author.given name: Christopher
entry author.pdbx name: Stancic, C.

bmse001116,4
type: entry author
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
entry author.entry id: bmse001116
entry author.ordinal: 4
entry author.family name: Anderson
entry author.first initial: M.
entry author.given name: Mark
entry author.middle initials: E.
entry author.pdbx name: Anderson, M.E.

bmse001116,5
type: entry author
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
entry author.entry id: bmse001116
entry author.ordinal: 5
entry author.family name: Markley
entry author.first initial: J.
entry author.given name: John
entry author.middle initials: L.
entry author.pdbx name: Markley, J.L.

bmse001116,1
type: entry src
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
entry src.entry id: bmse001116
entry src.id: 1
entry src.organization full name: National Magnetic Resonance Facility at Madison
entry src.organization initials: NMRFAM
entry src.project name: metabolomics

bmse001116,1,1
type: experiment
of datablock: info:bmrb.metabolomics/bmse001116
experiment.entry id: bmse001116
experiment.experiment list id: 1
experiment.id: 1
experiment.chromatographic column id: 0
experiment.chromatographic system id: 0
experiment.emr instrument id: 0
experiment.fluorescence instrument id: 0
experiment.mass spectrometer id: 0
experiment.name: 1D 1H
experiment.nmr spectrometer id: 1
experiment.nmr spectrometer label: kerry
experiment.nmr spectrometer probe id: 0
experiment.raw data flag: yes
experiment.sample condition list id: 1
experiment.sample condition list label: sample_conditions_1
experiment.sample id: 1
experiment.sample label: sample_1
experiment.sample state: isotropic

bmse001116,1,2
type: experiment
of datablock: info:bmrb.metabolomics/bmse001116
experiment.entry id: bmse001116
experiment.experiment list id: 1
experiment.id: 2
experiment.chromatographic column id: 0
experiment.chromatographic system id: 0
experiment.emr instrument id: 0
experiment.fluorescence instrument id: 0
experiment.mass spectrometer id: 0
experiment.name: 2D 1H-1H TOCSY
experiment.nmr spectrometer id: 1
experiment.nmr spectrometer label: kerry
experiment.nmr spectrometer probe id: 0
experiment.raw data flag: yes
experiment.sample condition list id: 1
experiment.sample condition list label: sample_conditions_1
experiment.sample id: 1
experiment.sample label: sample_1
experiment.sample state: isotropic

bmse001116,1,3
type: experiment
of datablock: info:bmrb.metabolomics/bmse001116
experiment.entry id: bmse001116
experiment.experiment list id: 1
experiment.id: 3
experiment.chromatographic column id: 0
experiment.chromatographic system id: 0
experiment.emr instrument id: 0
experiment.fluorescence instrument id: 0
experiment.mass spectrometer id: 0
experiment.name: 1D 13C
experiment.nmr spectrometer id: 1
experiment.nmr spectrometer label: kerry
experiment.nmr spectrometer probe id: 0
experiment.raw data flag: yes
experiment.sample condition list id: 1
experiment.sample condition list label: sample_conditions_1
experiment.sample id: 1
experiment.sample label: sample_1
experiment.sample state: isotropic

bmse001116,1,4
type: experiment
of datablock: info:bmrb.metabolomics/bmse001116
experiment.entry id: bmse001116
experiment.experiment list id: 1
experiment.id: 4
experiment.chromatographic column id: 0
experiment.chromatographic system id: 0
experiment.emr instrument id: 0
experiment.fluorescence instrument id: 0
experiment.mass spectrometer id: 0
experiment.name: 1D DEPT90
experiment.nmr spectrometer id: 1
experiment.nmr spectrometer label: kerry
experiment.nmr spectrometer probe id: 0
experiment.raw data flag: yes
experiment.sample condition list id: 1
experiment.sample condition list label: sample_conditions_1
experiment.sample id: 1
experiment.sample label: sample_1
experiment.sample state: isotropic

bmse001116,1,5
type: experiment
of datablock: info:bmrb.metabolomics/bmse001116
experiment.entry id: bmse001116
experiment.experiment list id: 1
experiment.id: 5
experiment.chromatographic column id: 0
experiment.chromatographic system id: 0
experiment.emr instrument id: 0
experiment.fluorescence instrument id: 0
experiment.mass spectrometer id: 0
experiment.name: 1D DEPT135
experiment.nmr spectrometer id: 1
experiment.nmr spectrometer label: kerry
experiment.nmr spectrometer probe id: 0
experiment.raw data flag: yes
experiment.sample condition list id: 1
experiment.sample condition list label: sample_conditions_1
experiment.sample id: 1
experiment.sample label: sample_1
experiment.sample state: isotropic

bmse001116,1,6
type: experiment
of datablock: info:bmrb.metabolomics/bmse001116
experiment.entry id: bmse001116
experiment.experiment list id: 1
experiment.id: 6
experiment.chromatographic column id: 0
experiment.chromatographic system id: 0
experiment.emr instrument id: 0
experiment.fluorescence instrument id: 0
experiment.mass spectrometer id: 0
experiment.name: 2D 1H-13C HSQC
experiment.nmr spectrometer id: 1
experiment.nmr spectrometer label: kerry
experiment.nmr spectrometer probe id: 0
experiment.raw data flag: yes
experiment.sample condition list id: 1
experiment.sample condition list label: sample_conditions_1
experiment.sample id: 1
experiment.sample label: sample_1
experiment.sample state: isotropic

bmse001116,1,7
type: experiment
of datablock: info:bmrb.metabolomics/bmse001116
experiment.entry id: bmse001116
experiment.experiment list id: 1
experiment.id: 7
experiment.chromatographic column id: 0
experiment.chromatographic system id: 0
experiment.emr instrument id: 0
experiment.fluorescence instrument id: 0
experiment.mass spectrometer id: 0
experiment.name: 2D 1H-13C HSQC SW small
experiment.nmr spectrometer id: 1
experiment.nmr spectrometer label: kerry
experiment.nmr spectrometer probe id: 0
experiment.raw data flag: yes
experiment.sample condition list id: 1
experiment.sample condition list label: sample_conditions_1
experiment.sample id: 1
experiment.sample label: sample_1
experiment.sample state: isotropic

bmse001116,1,8
type: experiment
of datablock: info:bmrb.metabolomics/bmse001116
experiment.entry id: bmse001116
experiment.experiment list id: 1
experiment.id: 8
experiment.chromatographic column id: 0
experiment.chromatographic system id: 0
experiment.emr instrument id: 0
experiment.fluorescence instrument id: 0
experiment.mass spectrometer id: 0
experiment.name: 2D 1H-13C HMBC
experiment.nmr spectrometer id: 1
experiment.nmr spectrometer label: kerry
experiment.nmr spectrometer probe id: 0
experiment.raw data flag: yes
experiment.sample condition list id: 1
experiment.sample condition list label: sample_conditions_1
experiment.sample id: 1
experiment.sample label: sample_1
experiment.sample state: isotropic

bmse001116,1,9
type: experiment
of datablock: info:bmrb.metabolomics/bmse001116
experiment.entry id: bmse001116
experiment.experiment list id: 1
experiment.id: 9
experiment.chromatographic column id: 0
experiment.chromatographic system id: 0
experiment.emr instrument id: 0
experiment.fluorescence instrument id: 0
experiment.mass spectrometer id: 0
experiment.name: 2D 1H-1H COSY
experiment.nmr spectrometer id: 1
experiment.nmr spectrometer label: kerry
experiment.nmr spectrometer probe id: 0
experiment.raw data flag: yes
experiment.sample condition list id: 1
experiment.sample condition list label: sample_conditions_1
experiment.sample id: 1
experiment.sample label: sample_1
experiment.sample state: isotropic

bmse001116,1,10
type: experiment
of datablock: info:bmrb.metabolomics/bmse001116
experiment.entry id: bmse001116
experiment.experiment list id: 1
experiment.id: 10
experiment.chromatographic column id: 0
experiment.chromatographic system id: 0
experiment.emr instrument id: 0
experiment.fluorescence instrument id: 0
experiment.mass spectrometer id: 0
experiment.name: 2D 1H-13C HSQC-TOCSY-ADIA
experiment.nmr spectrometer id: 1
experiment.nmr spectrometer label: kerry
experiment.nmr spectrometer probe id: 0
experiment.raw data flag: yes
experiment.sample condition list id: 1
experiment.sample condition list label: sample_conditions_1
experiment.sample id: 1
experiment.sample label: sample_1
experiment.sample state: isotropic

1,1D 1H
type: experiment file
of datablock: info:bmrb.metabolomics/bmse001116
experiment file.experiment id: 1
experiment file.name: 1D_1H
experiment file.details: Time-domain (raw spectral data)
experiment file.directory path: nmr/set01
experiment file.entry id: bmse001116
experiment file.experiment list id: 1
experiment file.type: text/directory

1,1D 1H.xml
type: experiment file
of datablock: info:bmrb.metabolomics/bmse001116
experiment file.experiment id: 1
experiment file.name: 1D_1H.xml
experiment file.details: TopSpin peak list
experiment file.directory path: nmr/set01/transitions/1D_1H
experiment file.entry id: bmse001116
experiment file.experiment list id: 1
experiment file.type: text/xml

1,1D 1H 0.png
type: experiment file
of datablock: info:bmrb.metabolomics/bmse001116
experiment file.experiment id: 1
experiment file.name: 1D_1H_0.png
experiment file.details: Spectral image
experiment file.directory path: nmr/set01/spectra/1D_1H
experiment file.entry id: bmse001116
experiment file.experiment list id: 1
experiment file.type: image/png

2,2D 1H-1H TOCSY
type: experiment file
of datablock: info:bmrb.metabolomics/bmse001116
experiment file.experiment id: 2
experiment file.name: 2D_1H-1H_TOCSY
experiment file.details: Time-domain (raw spectral data)
experiment file.directory path: nmr/set01
experiment file.entry id: bmse001116
experiment file.experiment list id: 1
experiment file.type: text/directory

2,2D 1H-1H TOCSY 0.png
type: experiment file
of datablock: info:bmrb.metabolomics/bmse001116
experiment file.experiment id: 2
experiment file.name: 2D_1H-1H_TOCSY_0.png
experiment file.details: Spectral image
experiment file.directory path: nmr/set01/spectra/2D_1H-1H_TOCSY
experiment file.entry id: bmse001116
experiment file.experiment list id: 1
experiment file.type: image/png

3,1D 13C
type: experiment file
of datablock: info:bmrb.metabolomics/bmse001116
experiment file.experiment id: 3
experiment file.name: 1D_13C
experiment file.details: Time-domain (raw spectral data)
experiment file.directory path: nmr/set01
experiment file.entry id: bmse001116
experiment file.experiment list id: 1
experiment file.type: text/directory

3,1D 13C.xml
type: experiment file
of datablock: info:bmrb.metabolomics/bmse001116
experiment file.experiment id: 3
experiment file.name: 1D_13C.xml
experiment file.details: TopSpin peak list
experiment file.directory path: nmr/set01/transitions/1D_13C
experiment file.entry id: bmse001116
experiment file.experiment list id: 1
experiment file.type: text/xml

3,1D 13C 0.png
type: experiment file
of datablock: info:bmrb.metabolomics/bmse001116
experiment file.experiment id: 3
experiment file.name: 1D_13C_0.png
experiment file.details: Spectral image
experiment file.directory path: nmr/set01/spectra/1D_13C
experiment file.entry id: bmse001116
experiment file.experiment list id: 1
experiment file.type: image/png

4,1D DEPT90
type: experiment file
of datablock: info:bmrb.metabolomics/bmse001116
experiment file.experiment id: 4
experiment file.name: 1D_DEPT90
experiment file.details: Time-domain (raw spectral data)
experiment file.directory path: nmr/set01
experiment file.entry id: bmse001116
experiment file.experiment list id: 1
experiment file.type: text/directory

4,1D DEPT90.xml
type: experiment file
of datablock: info:bmrb.metabolomics/bmse001116
experiment file.experiment id: 4
experiment file.name: 1D_DEPT90.xml
experiment file.details: TopSpin peak list
experiment file.directory path: nmr/set01/transitions/1D_DEPT90
experiment file.entry id: bmse001116
experiment file.experiment list id: 1
experiment file.type: text/xml

4,1D DEPT90 0.png
type: experiment file
of datablock: info:bmrb.metabolomics/bmse001116
experiment file.experiment id: 4
experiment file.name: 1D_DEPT90_0.png
experiment file.details: Spectral image
experiment file.directory path: nmr/set01/spectra/1D_DEPT90
experiment file.entry id: bmse001116
experiment file.experiment list id: 1
experiment file.type: image/png

5,1D DEPT135
type: experiment file
of datablock: info:bmrb.metabolomics/bmse001116
experiment file.experiment id: 5
experiment file.name: 1D_DEPT135
experiment file.details: Time-domain (raw spectral data)
experiment file.directory path: nmr/set01
experiment file.entry id: bmse001116
experiment file.experiment list id: 1
experiment file.type: text/directory

5,1D DEPT135.xml
type: experiment file
of datablock: info:bmrb.metabolomics/bmse001116
experiment file.experiment id: 5
experiment file.name: 1D_DEPT135.xml
experiment file.details: TopSpin peak list
experiment file.directory path: nmr/set01/transitions/1D_DEPT135
experiment file.entry id: bmse001116
experiment file.experiment list id: 1
experiment file.type: text/xml

5,1D DEPT135 0.png
type: experiment file
of datablock: info:bmrb.metabolomics/bmse001116
experiment file.experiment id: 5
experiment file.name: 1D_DEPT135_0.png
experiment file.details: Spectral image
experiment file.directory path: nmr/set01/spectra/1D_DEPT135
experiment file.entry id: bmse001116
experiment file.experiment list id: 1
experiment file.type: image/png

6,2D 1H-13C HSQC
type: experiment file
of datablock: info:bmrb.metabolomics/bmse001116
experiment file.experiment id: 6
experiment file.name: 2D_1H-13C_HSQC
experiment file.details: Time-domain (raw spectral data)
experiment file.directory path: nmr/set01
experiment file.entry id: bmse001116
experiment file.experiment list id: 1
experiment file.type: text/directory

6,2D 1H-13C HSQC.xml
type: experiment file
of datablock: info:bmrb.metabolomics/bmse001116
experiment file.experiment id: 6
experiment file.name: 2D_1H-13C_HSQC.xml
experiment file.details: TopSpin peak list
experiment file.directory path: nmr/set01/transitions/2D_1H-13C_HSQC
experiment file.entry id: bmse001116
experiment file.experiment list id: 1
experiment file.type: text/xml

6,2D 1H-13C HSQC 0.png
type: experiment file
of datablock: info:bmrb.metabolomics/bmse001116
experiment file.experiment id: 6
experiment file.name: 2D_1H-13C_HSQC_0.png
experiment file.details: Spectral image
experiment file.directory path: nmr/set01/spectra/2D_1H-13C_HSQC
experiment file.entry id: bmse001116
experiment file.experiment list id: 1
experiment file.type: image/png

7,2D 1H-13C HSQC SW small
type: experiment file
of datablock: info:bmrb.metabolomics/bmse001116
experiment file.experiment id: 7
experiment file.name: 2D_1H-13C_HSQC_SW_small
experiment file.details: Time-domain (raw spectral data)
experiment file.directory path: nmr/set01
experiment file.entry id: bmse001116
experiment file.experiment list id: 1
experiment file.type: text/directory

8,2D 1H-13C HMBC
type: experiment file
of datablock: info:bmrb.metabolomics/bmse001116
experiment file.experiment id: 8
experiment file.name: 2D_1H-13C_HMBC
experiment file.details: Time-domain (raw spectral data)
experiment file.directory path: nmr/set01
experiment file.entry id: bmse001116
experiment file.experiment list id: 1
experiment file.type: text/directory

8,2D 1H-13C HMBC 0.png
type: experiment file
of datablock: info:bmrb.metabolomics/bmse001116
experiment file.experiment id: 8
experiment file.name: 2D_1H-13C_HMBC_0.png
experiment file.details: Spectral image
experiment file.directory path: nmr/set01/spectra/2D_1H-13C_HMBC
experiment file.entry id: bmse001116
experiment file.experiment list id: 1
experiment file.type: image/png

9,2D 1H-1H COSY
type: experiment file
of datablock: info:bmrb.metabolomics/bmse001116
experiment file.experiment id: 9
experiment file.name: 2D_1H-1H_COSY
experiment file.details: Time-domain (raw spectral data)
experiment file.directory path: nmr/set01
experiment file.entry id: bmse001116
experiment file.experiment list id: 1
experiment file.type: text/directory

9,2D 1H-1H COSY 0.png
type: experiment file
of datablock: info:bmrb.metabolomics/bmse001116
experiment file.experiment id: 9
experiment file.name: 2D_1H-1H_COSY_0.png
experiment file.details: Spectral image
experiment file.directory path: nmr/set01/spectra/2D_1H-1H_COSY
experiment file.entry id: bmse001116
experiment file.experiment list id: 1
experiment file.type: image/png

10,2D 1H-13C HSQC-TOCSY-ADIA
type: experiment file
of datablock: info:bmrb.metabolomics/bmse001116
experiment file.experiment id: 10
experiment file.name: 2D_1H-13C_HSQC-TOCSY-ADIA
experiment file.details: Time-domain (raw spectral data)
experiment file.directory path: nmr/set01
experiment file.entry id: bmse001116
experiment file.experiment list id: 1
experiment file.type: text/directory

10,2D 1H-13C HSQC-TOCSY-ADIA 0.png
type: experiment file
of datablock: info:bmrb.metabolomics/bmse001116
experiment file.experiment id: 10
experiment file.name: 2D_1H-13C_HSQC-TOCSY-ADIA_0.png
experiment file.details: Spectral image
experiment file.directory path: nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA
experiment file.entry id: bmse001116
experiment file.experiment list id: 1
experiment file.type: image/png

bmse001116,1
type: experiment list
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
experiment list.entry id: bmse001116
experiment list.id: 1
experiment list.sf category: experiment_list
experiment list.sf framecode: experiment_list

bmse001116,1
type: nmr spectrometer
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
nmr spectrometer.entry id: bmse001116
nmr spectrometer.id: 1
nmr spectrometer.details: equipped with SampleJet automated sample changer
nmr spectrometer.field strength: 500
nmr spectrometer.manufacturer: Bruker
nmr spectrometer.model: Avance III
nmr spectrometer.sf category: NMR_spectrometer
nmr spectrometer.sf framecode: kerry

bmse001116,1
type: release
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
release.entry id: bmse001116
release.release number: 1
release.author: BMRB
release.date: 2016-02-16Z
release.type: original

bmse001116,2
type: release
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
release.entry id: bmse001116
release.release number: 2
release.author: BMRB
release.date: 2017-10-11Z
release.detail: Remediated Experiment_file loop if present and standardized mol and png file tags.
release.submission date: 2017-10-11Z
release.type: update

bmse001116,3
type: release
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
release.entry id: bmse001116
release.release number: 3
release.author: BMRB
release.date: 2017-12-18Z
release.detail: InChI numbering updated according to ALATIS
release.submission date: 2017-10-11Z
release.type: update

bmse001116,1
type: sample
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
sample.entry id: bmse001116
sample.id: 1
sample.crystal grow method cit id: 0
sample.crystal grow seeding cit id: 0
sample.sf category: sample
sample.sf framecode: sample_1
sample.type: solution

bmse001116,1,1
type: sample component
of datablock: info:bmrb.metabolomics/bmse001116
sample component.entry id: bmse001116
sample component.id: 1
sample component.sample id: 1
sample component.assembly id: 1
sample component.assembly label: assembly_1
sample component.concentration val: 100
sample component.concentration val units: mM
sample component.entity id: 1
sample component.entity label: entity_1
sample component.isotopic labeling: natural abundance
sample component.mol common name: 16:0 Biotinyl PE,1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine-N-(biotinyl) (sodium salt)
sample component.type: solute
sample component.vendor: Avanti Polar Lipids
sample component.vendor product code: 870285P
sample component.vendor product name: 16:0 Biotinyl PE,1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine-N-(biotinyl) (sodium salt)

bmse001116,2,1
type: sample component
of datablock: info:bmrb.metabolomics/bmse001116
sample component.entry id: bmse001116
sample component.id: 2
sample component.sample id: 1
sample component.assembly id: 1
sample component.concentration val: 65.0
sample component.concentration val units: %
sample component.entity id: 0
sample component.mol common name: Chloroform-d
sample component.type: solvent

bmse001116,3,1
type: sample component
of datablock: info:bmrb.metabolomics/bmse001116
sample component.entry id: bmse001116
sample component.id: 3
sample component.sample id: 1
sample component.assembly id: 1
sample component.concentration val: 35.0
sample component.concentration val units: %
sample component.entity id: 0
sample component.mol common name: Methanol-d4
sample component.type: solvent

bmse001116,4,1
type: sample component
of datablock: info:bmrb.metabolomics/bmse001116
sample component.entry id: bmse001116
sample component.id: 4
sample component.sample id: 1
sample component.assembly id: 1
sample component.concentration val: 0.05
sample component.concentration val units: %
sample component.entity id: 0
sample component.mol common name: TMS
sample component.type: reference

bmse001116,1
type: sample condition list
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
sample condition list.entry id: bmse001116
sample condition list.id: 1
sample condition list.sf category: sample_conditions
sample condition list.sf framecode: sample_conditions_1

bmse001116,1,pressure
type: sample condition variable
of datablock: info:bmrb.metabolomics/bmse001116
sample condition variable.entry id: bmse001116
sample condition variable.sample condition list id: 1
sample condition variable.type: pressure
sample condition variable.val: 1
sample condition variable.val units: atm

bmse001116,1,temperature
type: sample condition variable
of datablock: info:bmrb.metabolomics/bmse001116
sample condition variable.entry id: bmse001116
sample condition variable.sample condition list id: 1
sample condition variable.type: temperature
sample condition variable.val: 298
sample condition variable.val err: 0.1
sample condition variable.val units: K

bmse001116,1
type: software
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
software.entry id: bmse001116
software.id: 1
software.name: TopSpin
software.sf category: software
software.sf framecode: software_topspin
software.version: 2.1

bmse001116,2
type: software
of datablock: info:bmrb.metabolomics/bmse001116
reference to entry: bmse001116
software.entry id: bmse001116
software.id: 2
software.name: NMRbot
software.sf category: software
software.sf framecode: software_nmrbot
software.version: 20140226

2,bmse001116,2
type: software citation
of datablock: info:bmrb.metabolomics/bmse001116
software citation.citation id: 2
software citation.entry id: bmse001116
software citation.software id: 2
software citation.citation label: citation_nmrbot

H,bmse001116,1,1,Full H
type: spectral dim
of datablock: info:bmrb.metabolomics/bmse001116
spectral dim.atom type: H
spectral dim.entry id: bmse001116
spectral dim.id: 1
spectral dim.spectral peak list id: 1
spectral dim.spectral region: Full H
spectral dim.atom isotope number: 1
spectral dim.sweep width: 16.03
spectral dim.sweep width units: ppm

C,bmse001116,2,3,Full C
type: spectral dim
of datablock: info:bmrb.metabolomics/bmse001116
spectral dim.atom type: C
spectral dim.entry id: bmse001116
spectral dim.id: 2
spectral dim.spectral peak list id: 3
spectral dim.spectral region: Full C
spectral dim.atom isotope number: 13
spectral dim.sweep width: 236.77
spectral dim.sweep width units: ppm

C,bmse001116,3,4,Full C
type: spectral dim
of datablock: info:bmrb.metabolomics/bmse001116
spectral dim.atom type: C
spectral dim.entry id: bmse001116
spectral dim.id: 3
spectral dim.spectral peak list id: 4
spectral dim.spectral region: Full C
spectral dim.atom isotope number: 13
spectral dim.sweep width: 236.77
spectral dim.sweep width units: ppm

C,bmse001116,4,5,Full C
type: spectral dim
of datablock: info:bmrb.metabolomics/bmse001116
spectral dim.atom type: C
spectral dim.entry id: bmse001116
spectral dim.id: 4
spectral dim.spectral peak list id: 5
spectral dim.spectral region: Full C
spectral dim.atom isotope number: 13
spectral dim.sweep width: 236.77
spectral dim.sweep width units: ppm

C,bmse001116,5,6,Full C
type: spectral dim
of datablock: info:bmrb.metabolomics/bmse001116
spectral dim.atom type: C
spectral dim.entry id: bmse001116
spectral dim.id: 5
spectral dim.spectral peak list id: 6
spectral dim.spectral region: Full C
spectral dim.atom isotope number: 13
spectral dim.sweep width: 165.64
spectral dim.sweep width units: ppm

H,bmse001116,6,6,Full H
type: spectral dim
of datablock: info:bmrb.metabolomics/bmse001116
spectral dim.atom type: H
spectral dim.entry id: bmse001116
spectral dim.id: 6
spectral dim.spectral peak list id: 6
spectral dim.spectral region: Full H
spectral dim.atom isotope number: 1
spectral dim.sweep width: 12.99
spectral dim.sweep width units: ppm

bmse001116,1,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 1
spectral transition.spectral peak list id: 1

bmse001116,2,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 2
spectral transition.spectral peak list id: 1

bmse001116,3,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 3
spectral transition.spectral peak list id: 1

bmse001116,4,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 4
spectral transition.spectral peak list id: 1

bmse001116,5,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 5
spectral transition.spectral peak list id: 1

bmse001116,6,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 6
spectral transition.spectral peak list id: 1

bmse001116,7,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 7
spectral transition.spectral peak list id: 1

bmse001116,8,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 8
spectral transition.spectral peak list id: 1

bmse001116,9,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 9
spectral transition.spectral peak list id: 1

bmse001116,10,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 10
spectral transition.spectral peak list id: 1

bmse001116,11,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 11
spectral transition.spectral peak list id: 1

bmse001116,12,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 12
spectral transition.spectral peak list id: 1

bmse001116,13,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 13
spectral transition.spectral peak list id: 1

bmse001116,14,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 14
spectral transition.spectral peak list id: 1

bmse001116,15,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 15
spectral transition.spectral peak list id: 1

bmse001116,16,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 16
spectral transition.spectral peak list id: 1

bmse001116,17,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 17
spectral transition.spectral peak list id: 1

bmse001116,18,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 18
spectral transition.spectral peak list id: 1

bmse001116,19,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 19
spectral transition.spectral peak list id: 1

bmse001116,20,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 20
spectral transition.spectral peak list id: 1

bmse001116,21,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 21
spectral transition.spectral peak list id: 1

bmse001116,22,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 22
spectral transition.spectral peak list id: 1

bmse001116,23,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 23
spectral transition.spectral peak list id: 1

bmse001116,24,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 24
spectral transition.spectral peak list id: 1

bmse001116,25,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 25
spectral transition.spectral peak list id: 1

bmse001116,26,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 26
spectral transition.spectral peak list id: 1

bmse001116,27,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 27
spectral transition.spectral peak list id: 1

bmse001116,28,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 28
spectral transition.spectral peak list id: 1

bmse001116,29,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 29
spectral transition.spectral peak list id: 1

bmse001116,30,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 30
spectral transition.spectral peak list id: 1

bmse001116,31,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 31
spectral transition.spectral peak list id: 1

bmse001116,32,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 32
spectral transition.spectral peak list id: 1

bmse001116,33,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 33
spectral transition.spectral peak list id: 1

bmse001116,34,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 34
spectral transition.spectral peak list id: 1

bmse001116,35,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 35
spectral transition.spectral peak list id: 1

bmse001116,36,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 36
spectral transition.spectral peak list id: 1

bmse001116,37,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 37
spectral transition.spectral peak list id: 1

bmse001116,38,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 38
spectral transition.spectral peak list id: 1

bmse001116,39,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 39
spectral transition.spectral peak list id: 1

bmse001116,40,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 40
spectral transition.spectral peak list id: 1

bmse001116,41,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 41
spectral transition.spectral peak list id: 1

bmse001116,42,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 42
spectral transition.spectral peak list id: 1

bmse001116,43,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 43
spectral transition.spectral peak list id: 1

bmse001116,44,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 44
spectral transition.spectral peak list id: 1

bmse001116,45,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 45
spectral transition.spectral peak list id: 1

bmse001116,46,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 46
spectral transition.spectral peak list id: 1

bmse001116,47,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 47
spectral transition.spectral peak list id: 1

bmse001116,48,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 48
spectral transition.spectral peak list id: 1

bmse001116,49,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 49
spectral transition.spectral peak list id: 1

bmse001116,50,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 50
spectral transition.spectral peak list id: 1

bmse001116,51,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 51
spectral transition.spectral peak list id: 1

bmse001116,52,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 52
spectral transition.spectral peak list id: 1

bmse001116,53,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 53
spectral transition.spectral peak list id: 1

bmse001116,54,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 54
spectral transition.spectral peak list id: 1

bmse001116,55,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 55
spectral transition.spectral peak list id: 1

bmse001116,56,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 56
spectral transition.spectral peak list id: 1

bmse001116,57,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 57
spectral transition.spectral peak list id: 1

bmse001116,58,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 58
spectral transition.spectral peak list id: 1

bmse001116,59,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 59
spectral transition.spectral peak list id: 1

bmse001116,60,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 60
spectral transition.spectral peak list id: 1

bmse001116,61,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 61
spectral transition.spectral peak list id: 1

bmse001116,62,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 62
spectral transition.spectral peak list id: 1

bmse001116,63,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 63
spectral transition.spectral peak list id: 1

bmse001116,64,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 64
spectral transition.spectral peak list id: 1

bmse001116,65,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 65
spectral transition.spectral peak list id: 1

bmse001116,66,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 66
spectral transition.spectral peak list id: 1

bmse001116,67,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 67
spectral transition.spectral peak list id: 1

bmse001116,68,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 68
spectral transition.spectral peak list id: 1

bmse001116,69,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 69
spectral transition.spectral peak list id: 1

bmse001116,70,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 70
spectral transition.spectral peak list id: 1

bmse001116,71,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 71
spectral transition.spectral peak list id: 1

bmse001116,72,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 72
spectral transition.spectral peak list id: 1

bmse001116,73,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 73
spectral transition.spectral peak list id: 1

bmse001116,74,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 74
spectral transition.spectral peak list id: 1

bmse001116,75,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 75
spectral transition.spectral peak list id: 1

bmse001116,76,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 76
spectral transition.spectral peak list id: 1

bmse001116,77,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 77
spectral transition.spectral peak list id: 1

bmse001116,78,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 78
spectral transition.spectral peak list id: 1

bmse001116,79,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 79
spectral transition.spectral peak list id: 1

bmse001116,80,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 80
spectral transition.spectral peak list id: 1

bmse001116,81,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 81
spectral transition.spectral peak list id: 1

bmse001116,82,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 82
spectral transition.spectral peak list id: 1

bmse001116,83,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 83
spectral transition.spectral peak list id: 1

bmse001116,84,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 84
spectral transition.spectral peak list id: 1

bmse001116,85,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 85
spectral transition.spectral peak list id: 1

bmse001116,86,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 86
spectral transition.spectral peak list id: 1

bmse001116,87,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 87
spectral transition.spectral peak list id: 1

bmse001116,88,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 88
spectral transition.spectral peak list id: 1

bmse001116,89,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 89
spectral transition.spectral peak list id: 1

bmse001116,90,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 90
spectral transition.spectral peak list id: 1

bmse001116,91,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 91
spectral transition.spectral peak list id: 1

bmse001116,92,1
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 92
spectral transition.spectral peak list id: 1

bmse001116,93,3
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 93
spectral transition.spectral peak list id: 3

bmse001116,94,3
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 94
spectral transition.spectral peak list id: 3

bmse001116,95,3
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 95
spectral transition.spectral peak list id: 3

bmse001116,96,3
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 96
spectral transition.spectral peak list id: 3

bmse001116,97,3
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 97
spectral transition.spectral peak list id: 3

bmse001116,98,3
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 98
spectral transition.spectral peak list id: 3

bmse001116,99,3
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 99
spectral transition.spectral peak list id: 3

bmse001116,100,3
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 100
spectral transition.spectral peak list id: 3

bmse001116,101,3
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 101
spectral transition.spectral peak list id: 3

bmse001116,102,3
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 102
spectral transition.spectral peak list id: 3

bmse001116,103,3
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 103
spectral transition.spectral peak list id: 3

bmse001116,104,3
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 104
spectral transition.spectral peak list id: 3

bmse001116,105,3
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 105
spectral transition.spectral peak list id: 3

bmse001116,106,3
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 106
spectral transition.spectral peak list id: 3

bmse001116,107,3
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 107
spectral transition.spectral peak list id: 3

bmse001116,108,3
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 108
spectral transition.spectral peak list id: 3

bmse001116,109,3
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 109
spectral transition.spectral peak list id: 3

bmse001116,110,3
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 110
spectral transition.spectral peak list id: 3

bmse001116,111,3
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 111
spectral transition.spectral peak list id: 3

bmse001116,112,3
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 112
spectral transition.spectral peak list id: 3

bmse001116,113,3
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 113
spectral transition.spectral peak list id: 3

bmse001116,114,3
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 114
spectral transition.spectral peak list id: 3

bmse001116,115,3
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 115
spectral transition.spectral peak list id: 3

bmse001116,116,3
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 116
spectral transition.spectral peak list id: 3

bmse001116,117,3
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 117
spectral transition.spectral peak list id: 3

bmse001116,118,3
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 118
spectral transition.spectral peak list id: 3

bmse001116,119,3
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 119
spectral transition.spectral peak list id: 3

bmse001116,120,3
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 120
spectral transition.spectral peak list id: 3

bmse001116,121,3
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 121
spectral transition.spectral peak list id: 3

bmse001116,122,3
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 122
spectral transition.spectral peak list id: 3

bmse001116,123,3
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 123
spectral transition.spectral peak list id: 3

bmse001116,124,3
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 124
spectral transition.spectral peak list id: 3

bmse001116,125,3
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 125
spectral transition.spectral peak list id: 3

bmse001116,126,3
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 126
spectral transition.spectral peak list id: 3

bmse001116,127,3
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 127
spectral transition.spectral peak list id: 3

bmse001116,128,3
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 128
spectral transition.spectral peak list id: 3

bmse001116,129,3
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 129
spectral transition.spectral peak list id: 3

bmse001116,130,4
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 130
spectral transition.spectral peak list id: 4

bmse001116,131,4
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 131
spectral transition.spectral peak list id: 4

bmse001116,132,4
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 132
spectral transition.spectral peak list id: 4

bmse001116,133,4
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 133
spectral transition.spectral peak list id: 4

bmse001116,134,4
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 134
spectral transition.spectral peak list id: 4

bmse001116,135,5
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 135
spectral transition.spectral peak list id: 5

bmse001116,136,5
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 136
spectral transition.spectral peak list id: 5

bmse001116,137,5
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 137
spectral transition.spectral peak list id: 5

bmse001116,138,5
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 138
spectral transition.spectral peak list id: 5

bmse001116,139,5
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 139
spectral transition.spectral peak list id: 5

bmse001116,140,5
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 140
spectral transition.spectral peak list id: 5

bmse001116,141,5
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 141
spectral transition.spectral peak list id: 5

bmse001116,142,5
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 142
spectral transition.spectral peak list id: 5

bmse001116,143,5
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 143
spectral transition.spectral peak list id: 5

bmse001116,144,5
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 144
spectral transition.spectral peak list id: 5

bmse001116,145,5
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 145
spectral transition.spectral peak list id: 5

bmse001116,146,5
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 146
spectral transition.spectral peak list id: 5

bmse001116,147,5
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 147
spectral transition.spectral peak list id: 5

bmse001116,148,5
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 148
spectral transition.spectral peak list id: 5

bmse001116,149,5
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 149
spectral transition.spectral peak list id: 5

bmse001116,150,5
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 150
spectral transition.spectral peak list id: 5

bmse001116,151,5
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 151
spectral transition.spectral peak list id: 5

bmse001116,152,5
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 152
spectral transition.spectral peak list id: 5

bmse001116,153,5
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 153
spectral transition.spectral peak list id: 5

bmse001116,154,5
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 154
spectral transition.spectral peak list id: 5

bmse001116,155,5
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 155
spectral transition.spectral peak list id: 5

bmse001116,156,5
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 156
spectral transition.spectral peak list id: 5

bmse001116,157,5
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 157
spectral transition.spectral peak list id: 5

bmse001116,158,5
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 158
spectral transition.spectral peak list id: 5

bmse001116,159,5
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 159
spectral transition.spectral peak list id: 5

bmse001116,160,5
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 160
spectral transition.spectral peak list id: 5

bmse001116,161,5
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 161
spectral transition.spectral peak list id: 5

bmse001116,162,5
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 162
spectral transition.spectral peak list id: 5

bmse001116,163,5
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 163
spectral transition.spectral peak list id: 5

bmse001116,164,5
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 164
spectral transition.spectral peak list id: 5

bmse001116,165,5
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 165
spectral transition.spectral peak list id: 5

bmse001116,166,5
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 166
spectral transition.spectral peak list id: 5

bmse001116,167,5
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 167
spectral transition.spectral peak list id: 5

bmse001116,168,6
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 168
spectral transition.spectral peak list id: 6

bmse001116,169,6
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 169
spectral transition.spectral peak list id: 6

bmse001116,170,6
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 170
spectral transition.spectral peak list id: 6

bmse001116,171,6
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 171
spectral transition.spectral peak list id: 6

bmse001116,172,6
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 172
spectral transition.spectral peak list id: 6

bmse001116,173,6
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 173
spectral transition.spectral peak list id: 6

bmse001116,174,6
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 174
spectral transition.spectral peak list id: 6

bmse001116,175,6
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 175
spectral transition.spectral peak list id: 6

bmse001116,176,6
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 176
spectral transition.spectral peak list id: 6

bmse001116,177,6
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 177
spectral transition.spectral peak list id: 6

bmse001116,178,6
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 178
spectral transition.spectral peak list id: 6

bmse001116,179,6
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 179
spectral transition.spectral peak list id: 6

bmse001116,180,6
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 180
spectral transition.spectral peak list id: 6

bmse001116,181,6
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 181
spectral transition.spectral peak list id: 6

bmse001116,182,6
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 182
spectral transition.spectral peak list id: 6

bmse001116,183,6
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 183
spectral transition.spectral peak list id: 6

bmse001116,184,6
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 184
spectral transition.spectral peak list id: 6

bmse001116,185,6
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 185
spectral transition.spectral peak list id: 6

bmse001116,186,6
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 186
spectral transition.spectral peak list id: 6

bmse001116,187,6
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 187
spectral transition.spectral peak list id: 6

bmse001116,188,6
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 188
spectral transition.spectral peak list id: 6

bmse001116,189,6
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 189
spectral transition.spectral peak list id: 6

bmse001116,190,6
type: spectral transition
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition.entry id: bmse001116
spectral transition.id: 190
spectral transition.spectral peak list id: 6

bmse001116,1,1,1
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 1
spectral transition char.chem shift val: 5.2656

bmse001116,1,1,2
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 2
spectral transition char.chem shift val: 5.2547

bmse001116,1,1,3
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 3
spectral transition char.chem shift val: 5.2484

bmse001116,1,1,4
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 4
spectral transition char.chem shift val: 5.2417

bmse001116,1,1,5
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 5
spectral transition char.chem shift val: 5.2353

bmse001116,1,1,6
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 6
spectral transition char.chem shift val: 5.2244

bmse001116,1,1,7
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 7
spectral transition char.chem shift val: 4.5303

bmse001116,1,1,8
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 8
spectral transition char.chem shift val: 4.5208

bmse001116,1,1,9
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 9
spectral transition char.chem shift val: 4.5146

bmse001116,1,1,10
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 10
spectral transition char.chem shift val: 4.5052

bmse001116,1,1,11
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 11
spectral transition char.chem shift val: 4.4382

bmse001116,1,1,12
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 12
spectral transition char.chem shift val: 4.4318

bmse001116,1,1,13
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 13
spectral transition char.chem shift val: 4.4141

bmse001116,1,1,14
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 14
spectral transition char.chem shift val: 4.4078

bmse001116,1,1,15
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 15
spectral transition char.chem shift val: 4.3501

bmse001116,1,1,16
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 16
spectral transition char.chem shift val: 4.3412

bmse001116,1,1,17
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 17
spectral transition char.chem shift val: 4.3344

bmse001116,1,1,18
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 18
spectral transition char.chem shift val: 4.3254

bmse001116,1,1,19
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 19
spectral transition char.chem shift val: 4.2072

bmse001116,1,1,20
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 20
spectral transition char.chem shift val: 4.1937

bmse001116,1,1,21
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 21
spectral transition char.chem shift val: 4.1831

bmse001116,1,1,22
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 22
spectral transition char.chem shift val: 4.1697

bmse001116,1,1,23
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 23
spectral transition char.chem shift val: 3.9910

bmse001116,1,1,24
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 24
spectral transition char.chem shift val: 3.9877

bmse001116,1,1,25
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 25
spectral transition char.chem shift val: 3.9774

bmse001116,1,1,26
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 26
spectral transition char.chem shift val: 3.9671

bmse001116,1,1,27
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 27
spectral transition char.chem shift val: 3.9638

bmse001116,1,1,28
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 28
spectral transition char.chem shift val: 3.9537

bmse001116,1,1,29
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 29
spectral transition char.chem shift val: 3.9403

bmse001116,1,1,30
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 30
spectral transition char.chem shift val: 3.9295

bmse001116,1,1,31
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 31
spectral transition char.chem shift val: 3.9144

bmse001116,1,1,32
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 32
spectral transition char.chem shift val: 3.9039

bmse001116,1,1,33
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 33
spectral transition char.chem shift val: 3.4829

bmse001116,1,1,34
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 34
spectral transition char.chem shift val: 3.4727

bmse001116,1,1,35
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 35
spectral transition char.chem shift val: 3.4622

bmse001116,1,1,36
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 36
spectral transition char.chem shift val: 3.4546

bmse001116,1,1,37
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 37
spectral transition char.chem shift val: 3.4442

bmse001116,1,1,38
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 38
spectral transition char.chem shift val: 3.4342

bmse001116,1,1,39
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 39
spectral transition char.chem shift val: 3.4233

bmse001116,1,1,40
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 40
spectral transition char.chem shift val: 3.4135

bmse001116,1,1,41
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 41
spectral transition char.chem shift val: 3.4026

bmse001116,1,1,42
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 42
spectral transition char.chem shift val: 3.3952

bmse001116,1,1,43
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 43
spectral transition char.chem shift val: 3.3848

bmse001116,1,1,44
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 44
spectral transition char.chem shift val: 3.3744

bmse001116,1,1,45
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 45
spectral transition char.chem shift val: 3.2189

bmse001116,1,1,46
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 46
spectral transition char.chem shift val: 3.2026

bmse001116,1,1,47
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 47
spectral transition char.chem shift val: 3.1936

bmse001116,1,1,48
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 48
spectral transition char.chem shift val: 3.1804

bmse001116,1,1,49
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 49
spectral transition char.chem shift val: 2.9548

bmse001116,1,1,50
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 50
spectral transition char.chem shift val: 2.9448

bmse001116,1,1,51
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 51
spectral transition char.chem shift val: 2.9291

bmse001116,1,1,52
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 52
spectral transition char.chem shift val: 2.9192

bmse001116,1,1,53
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 53
spectral transition char.chem shift val: 2.7473

bmse001116,1,1,54
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 54
spectral transition char.chem shift val: 2.7217

bmse001116,1,1,55
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 55
spectral transition char.chem shift val: 2.3530

bmse001116,1,1,56
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 56
spectral transition char.chem shift val: 2.3389

bmse001116,1,1,57
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 57
spectral transition char.chem shift val: 2.3235

bmse001116,1,1,58
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 58
spectral transition char.chem shift val: 2.3088

bmse001116,1,1,59
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 59
spectral transition char.chem shift val: 2.2744

bmse001116,1,1,60
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 60
spectral transition char.chem shift val: 2.2606

bmse001116,1,1,61
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 61
spectral transition char.chem shift val: 2.2563

bmse001116,1,1,62
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 62
spectral transition char.chem shift val: 2.2460

bmse001116,1,1,63
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 63
spectral transition char.chem shift val: 2.2415

bmse001116,1,1,64
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 64
spectral transition char.chem shift val: 2.2307

bmse001116,1,1,65
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 65
spectral transition char.chem shift val: 2.2274

bmse001116,1,1,66
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 66
spectral transition char.chem shift val: 2.2130

bmse001116,1,1,67
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 67
spectral transition char.chem shift val: 1.7862

bmse001116,1,1,68
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 68
spectral transition char.chem shift val: 1.7706

bmse001116,1,1,69
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 69
spectral transition char.chem shift val: 1.7576

bmse001116,1,1,70
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 70
spectral transition char.chem shift val: 1.7423

bmse001116,1,1,71
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 71
spectral transition char.chem shift val: 1.7286

bmse001116,1,1,72
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 72
spectral transition char.chem shift val: 1.7135

bmse001116,1,1,73
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 73
spectral transition char.chem shift val: 1.6982

bmse001116,1,1,74
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 74
spectral transition char.chem shift val: 1.6835

bmse001116,1,1,75
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 75
spectral transition char.chem shift val: 1.6683

bmse001116,1,1,76
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 76
spectral transition char.chem shift val: 1.6531

bmse001116,1,1,77
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 77
spectral transition char.chem shift val: 1.6368

bmse001116,1,1,78
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 78
spectral transition char.chem shift val: 1.6212

bmse001116,1,1,79
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 79
spectral transition char.chem shift val: 1.6095

bmse001116,1,1,80
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 80
spectral transition char.chem shift val: 1.5948

bmse001116,1,1,81
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 81
spectral transition char.chem shift val: 1.4862

bmse001116,1,1,82
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 82
spectral transition char.chem shift val: 1.4709

bmse001116,1,1,83
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 83
spectral transition char.chem shift val: 1.4557

bmse001116,1,1,84
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 84
spectral transition char.chem shift val: 1.4405

bmse001116,1,1,85
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 85
spectral transition char.chem shift val: 1.4252

bmse001116,1,1,86
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 86
spectral transition char.chem shift val: 1.3068

bmse001116,1,1,87
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 87
spectral transition char.chem shift val: 1.2975

bmse001116,1,1,88
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 88
spectral transition char.chem shift val: 1.2693

bmse001116,1,1,89
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 89
spectral transition char.chem shift val: 1.1555

bmse001116,1,1,90
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 90
spectral transition char.chem shift val: 0.9008

bmse001116,1,1,91
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 91
spectral transition char.chem shift val: 0.8873

bmse001116,1,1,92
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 1
spectral transition char.spectral transition id: 92
spectral transition char.chem shift val: 0.8731

bmse001116,1,3,1
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 3
spectral transition char.spectral transition id: 1
spectral transition char.chem shift val: 175.0327

bmse001116,1,3,2
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 3
spectral transition char.spectral transition id: 2
spectral transition char.chem shift val: 174.4326

bmse001116,1,3,3
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 3
spectral transition char.spectral transition id: 3
spectral transition char.chem shift val: 174.0647

bmse001116,1,3,4
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 3
spectral transition char.spectral transition id: 4
spectral transition char.chem shift val: 164.9092

bmse001116,1,3,5
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 3
spectral transition char.spectral transition id: 5
spectral transition char.chem shift val: 70.8647

bmse001116,1,3,6
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 3
spectral transition char.spectral transition id: 6
spectral transition char.chem shift val: 70.8017

bmse001116,1,3,7
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 3
spectral transition char.spectral transition id: 7
spectral transition char.chem shift val: 64.4266

bmse001116,1,3,8
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 3
spectral transition char.spectral transition id: 8
spectral transition char.chem shift val: 64.3818

bmse001116,1,3,9
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 3
spectral transition char.spectral transition id: 9
spectral transition char.chem shift val: 63.8536

bmse001116,1,3,10
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 3
spectral transition char.spectral transition id: 10
spectral transition char.chem shift val: 63.8113

bmse001116,1,3,11
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 3
spectral transition char.spectral transition id: 11
spectral transition char.chem shift val: 62.9841

bmse001116,1,3,12
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 3
spectral transition char.spectral transition id: 12
spectral transition char.chem shift val: 62.2626

bmse001116,1,3,13
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 3
spectral transition char.spectral transition id: 13
spectral transition char.chem shift val: 60.5990

bmse001116,1,3,14
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 3
spectral transition char.spectral transition id: 14
spectral transition char.chem shift val: 55.8817

bmse001116,1,3,15
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 3
spectral transition char.spectral transition id: 15
spectral transition char.chem shift val: 40.6917

bmse001116,1,3,16
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 3
spectral transition char.spectral transition id: 16
spectral transition char.chem shift val: 40.6515

bmse001116,1,3,17
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 3
spectral transition char.spectral transition id: 17
spectral transition char.chem shift val: 36.0262

bmse001116,1,3,18
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 3
spectral transition char.spectral transition id: 18
spectral transition char.chem shift val: 34.5925

bmse001116,1,3,19
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 3
spectral transition char.spectral transition id: 19
spectral transition char.chem shift val: 34.4351

bmse001116,1,3,20
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 3
spectral transition char.spectral transition id: 20
spectral transition char.chem shift val: 32.2856

bmse001116,1,3,21
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 3
spectral transition char.spectral transition id: 21
spectral transition char.chem shift val: 30.0537

bmse001116,1,3,22
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 3
spectral transition char.spectral transition id: 22
spectral transition char.chem shift val: 30.0314

bmse001116,1,3,23
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 3
spectral transition char.spectral transition id: 23
spectral transition char.chem shift val: 30.0112

bmse001116,1,3,24
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 3
spectral transition char.spectral transition id: 24
spectral transition char.chem shift val: 29.8952

bmse001116,1,3,25
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 3
spectral transition char.spectral transition id: 25
spectral transition char.chem shift val: 29.8745

bmse001116,1,3,26
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 3
spectral transition char.spectral transition id: 26
spectral transition char.chem shift val: 29.7217

bmse001116,1,3,27
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 3
spectral transition char.spectral transition id: 27
spectral transition char.chem shift val: 29.7106

bmse001116,1,3,28
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 3
spectral transition char.spectral transition id: 28
spectral transition char.chem shift val: 29.6789

bmse001116,1,3,29
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 3
spectral transition char.spectral transition id: 29
spectral transition char.chem shift val: 29.4918

bmse001116,1,3,30
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 3
spectral transition char.spectral transition id: 30
spectral transition char.chem shift val: 29.4694

bmse001116,1,3,31
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 3
spectral transition char.spectral transition id: 31
spectral transition char.chem shift val: 28.6393

bmse001116,1,3,32
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 3
spectral transition char.spectral transition id: 32
spectral transition char.chem shift val: 28.3559

bmse001116,1,3,33
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 3
spectral transition char.spectral transition id: 33
spectral transition char.chem shift val: 25.7717

bmse001116,1,3,34
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 3
spectral transition char.spectral transition id: 34
spectral transition char.chem shift val: 25.2701

bmse001116,1,3,35
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 3
spectral transition char.spectral transition id: 35
spectral transition char.chem shift val: 25.2275

bmse001116,1,3,36
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 3
spectral transition char.spectral transition id: 36
spectral transition char.chem shift val: 23.0166

bmse001116,1,3,37
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 3
spectral transition char.spectral transition id: 37
spectral transition char.chem shift val: 14.2501

bmse001116,1,4,1
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 4
spectral transition char.spectral transition id: 1
spectral transition char.chem shift val: 70.8682

bmse001116,1,4,2
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 4
spectral transition char.spectral transition id: 2
spectral transition char.chem shift val: 70.8036

bmse001116,1,4,3
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 4
spectral transition char.spectral transition id: 3
spectral transition char.chem shift val: 62.2625

bmse001116,1,4,4
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 4
spectral transition char.spectral transition id: 4
spectral transition char.chem shift val: 60.5997

bmse001116,1,4,5
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 4
spectral transition char.spectral transition id: 5
spectral transition char.chem shift val: 55.8826

bmse001116,1,5,1
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 5
spectral transition char.spectral transition id: 1
spectral transition char.chem shift val: 70.8574

bmse001116,1,5,2
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 5
spectral transition char.spectral transition id: 2
spectral transition char.chem shift val: 70.7938

bmse001116,1,5,3
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 5
spectral transition char.spectral transition id: 3
spectral transition char.chem shift val: 64.4192

bmse001116,1,5,4
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 5
spectral transition char.spectral transition id: 4
spectral transition char.chem shift val: 64.3730

bmse001116,1,5,5
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 5
spectral transition char.spectral transition id: 5
spectral transition char.chem shift val: 63.8449

bmse001116,1,5,6
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 5
spectral transition char.spectral transition id: 6
spectral transition char.chem shift val: 63.8035

bmse001116,1,5,7
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 5
spectral transition char.spectral transition id: 7
spectral transition char.chem shift val: 62.9755

bmse001116,1,5,8
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 5
spectral transition char.spectral transition id: 8
spectral transition char.chem shift val: 62.2537

bmse001116,1,5,9
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 5
spectral transition char.spectral transition id: 9
spectral transition char.chem shift val: 60.5911

bmse001116,1,5,10
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 5
spectral transition char.spectral transition id: 10
spectral transition char.chem shift val: 55.8731

bmse001116,1,5,11
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 5
spectral transition char.spectral transition id: 11
spectral transition char.chem shift val: 40.6835

bmse001116,1,5,12
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 5
spectral transition char.spectral transition id: 12
spectral transition char.chem shift val: 40.6452

bmse001116,1,5,13
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 5
spectral transition char.spectral transition id: 13
spectral transition char.chem shift val: 36.0209

bmse001116,1,5,14
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 5
spectral transition char.spectral transition id: 14
spectral transition char.chem shift val: 34.5840

bmse001116,1,5,15
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 5
spectral transition char.spectral transition id: 15
spectral transition char.chem shift val: 34.4309

bmse001116,1,5,16
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 5
spectral transition char.spectral transition id: 16
spectral transition char.chem shift val: 32.2784

bmse001116,1,5,17
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 5
spectral transition char.spectral transition id: 17
spectral transition char.chem shift val: 30.0494

bmse001116,1,5,18
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 5
spectral transition char.spectral transition id: 18
spectral transition char.chem shift val: 30.0173

bmse001116,1,5,19
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 5
spectral transition char.spectral transition id: 19
spectral transition char.chem shift val: 30.0031

bmse001116,1,5,20
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 5
spectral transition char.spectral transition id: 20
spectral transition char.chem shift val: 29.8866

bmse001116,1,5,21
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 5
spectral transition char.spectral transition id: 21
spectral transition char.chem shift val: 29.8709

bmse001116,1,5,22
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 5
spectral transition char.spectral transition id: 22
spectral transition char.chem shift val: 29.7127

bmse001116,1,5,23
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 5
spectral transition char.spectral transition id: 23
spectral transition char.chem shift val: 29.7018

bmse001116,1,5,24
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 5
spectral transition char.spectral transition id: 24
spectral transition char.chem shift val: 29.6715

bmse001116,1,5,25
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 5
spectral transition char.spectral transition id: 25
spectral transition char.chem shift val: 29.4882

bmse001116,1,5,26
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 5
spectral transition char.spectral transition id: 26
spectral transition char.chem shift val: 29.4613

bmse001116,1,5,27
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 5
spectral transition char.spectral transition id: 27
spectral transition char.chem shift val: 28.6352

bmse001116,1,5,28
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 5
spectral transition char.spectral transition id: 28
spectral transition char.chem shift val: 28.3481

bmse001116,1,5,29
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 5
spectral transition char.spectral transition id: 29
spectral transition char.chem shift val: 25.7672

bmse001116,1,5,30
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 5
spectral transition char.spectral transition id: 30
spectral transition char.chem shift val: 25.2617

bmse001116,1,5,31
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 5
spectral transition char.spectral transition id: 31
spectral transition char.chem shift val: 25.2204

bmse001116,1,5,32
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 5
spectral transition char.spectral transition id: 32
spectral transition char.chem shift val: 23.0139

bmse001116,1,5,33
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 5
spectral transition char.spectral transition id: 33
spectral transition char.chem shift val: 14.2416

bmse001116,1,6,1
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 6
spectral transition char.spectral transition id: 1
spectral transition char.chem shift val: 70.8632

bmse001116,2,6,1
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 2
spectral transition char.spectral peak list id: 6
spectral transition char.spectral transition id: 1
spectral transition char.chem shift val: 5.2282

bmse001116,1,6,2
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 6
spectral transition char.spectral transition id: 2
spectral transition char.chem shift val: 60.5576

bmse001116,2,6,2
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 2
spectral transition char.spectral peak list id: 6
spectral transition char.spectral transition id: 2
spectral transition char.chem shift val: 4.5003

bmse001116,1,6,3
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 6
spectral transition char.spectral transition id: 3
spectral transition char.chem shift val: 63.0558

bmse001116,2,6,3
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 2
spectral transition char.spectral peak list id: 6
spectral transition char.spectral transition id: 3
spectral transition char.chem shift val: 4.4055

bmse001116,1,6,4
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 6
spectral transition char.spectral transition id: 4
spectral transition char.chem shift val: 62.4063

bmse001116,2,6,4
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 2
spectral transition char.spectral peak list id: 6
spectral transition char.spectral transition id: 4
spectral transition char.chem shift val: 4.3253

bmse001116,1,6,5
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 6
spectral transition char.spectral transition id: 5
spectral transition char.chem shift val: 63.1058

bmse001116,2,6,5
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 2
spectral transition char.spectral peak list id: 6
spectral transition char.spectral transition id: 5
spectral transition char.chem shift val: 4.1721

bmse001116,1,6,6
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 6
spectral transition char.spectral transition id: 6
spectral transition char.chem shift val: 63.9052

bmse001116,2,6,6
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 2
spectral transition char.spectral peak list id: 6
spectral transition char.spectral transition id: 6
spectral transition char.chem shift val: 3.9642

bmse001116,1,6,7
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 6
spectral transition char.spectral transition id: 7
spectral transition char.chem shift val: 64.3549

bmse001116,2,6,7
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 2
spectral transition char.spectral peak list id: 6
spectral transition char.spectral transition id: 7
spectral transition char.chem shift val: 3.9059

bmse001116,1,6,8
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 6
spectral transition char.spectral transition id: 8
spectral transition char.chem shift val: 55.8109

bmse001116,2,6,8
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 2
spectral transition char.spectral peak list id: 6
spectral transition char.spectral transition id: 8
spectral transition char.chem shift val: 3.1874

bmse001116,1,6,9
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 6
spectral transition char.spectral transition id: 9
spectral transition char.chem shift val: 40.8214

bmse001116,2,6,9
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 2
spectral transition char.spectral peak list id: 6
spectral transition char.spectral transition id: 9
spectral transition char.chem shift val: 3.4281

bmse001116,1,6,10
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 6
spectral transition char.spectral transition id: 10
spectral transition char.chem shift val: 40.6215

bmse001116,2,6,10
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 2
spectral transition char.spectral peak list id: 6
spectral transition char.spectral transition id: 10
spectral transition char.chem shift val: 3.3953

bmse001116,1,6,11
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 6
spectral transition char.spectral transition id: 11
spectral transition char.chem shift val: 40.7215

bmse001116,2,6,11
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 2
spectral transition char.spectral peak list id: 6
spectral transition char.spectral transition id: 11
spectral transition char.chem shift val: 2.9285

bmse001116,1,6,12
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 6
spectral transition char.spectral transition id: 12
spectral transition char.chem shift val: 40.6215

bmse001116,2,6,12
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 2
spectral transition char.spectral peak list id: 6
spectral transition char.spectral transition id: 12
spectral transition char.chem shift val: 2.7206

bmse001116,1,6,13
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 6
spectral transition char.spectral transition id: 13
spectral transition char.chem shift val: 34.6757

bmse001116,2,6,13
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 2
spectral transition char.spectral peak list id: 6
spectral transition char.spectral transition id: 13
spectral transition char.chem shift val: 2.3160

bmse001116,1,6,14
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 6
spectral transition char.spectral transition id: 14
spectral transition char.chem shift val: 36.0248

bmse001116,2,6,14
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 2
spectral transition char.spectral peak list id: 6
spectral transition char.spectral transition id: 14
spectral transition char.chem shift val: 2.2257

bmse001116,1,6,15
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 6
spectral transition char.spectral transition id: 15
spectral transition char.chem shift val: 32.1775

bmse001116,2,6,15
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 2
spectral transition char.spectral peak list id: 6
spectral transition char.spectral transition id: 15
spectral transition char.chem shift val: 1.2500

bmse001116,1,6,16
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 6
spectral transition char.spectral transition id: 16
spectral transition char.chem shift val: 25.3323

bmse001116,2,6,16
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 2
spectral transition char.spectral peak list id: 6
spectral transition char.spectral transition id: 16
spectral transition char.chem shift val: 1.5972

bmse001116,1,6,17
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 6
spectral transition char.spectral transition id: 17
spectral transition char.chem shift val: 25.8319

bmse001116,2,6,17
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 2
spectral transition char.spectral peak list id: 6
spectral transition char.spectral transition id: 17
spectral transition char.chem shift val: 1.6701

bmse001116,1,6,18
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 6
spectral transition char.spectral transition id: 18
spectral transition char.chem shift val: 28.6299

bmse001116,2,6,18
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 2
spectral transition char.spectral peak list id: 6
spectral transition char.spectral transition id: 18
spectral transition char.chem shift val: 1.4445

bmse001116,1,6,19
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 6
spectral transition char.spectral transition id: 19
spectral transition char.chem shift val: 22.9839

bmse001116,2,6,19
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 2
spectral transition char.spectral peak list id: 6
spectral transition char.spectral transition id: 19
spectral transition char.chem shift val: 1.2743

bmse001116,1,6,20
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 6
spectral transition char.spectral transition id: 20
spectral transition char.chem shift val: 14.2400

bmse001116,2,6,20
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 2
spectral transition char.spectral peak list id: 6
spectral transition char.spectral transition id: 20
spectral transition char.chem shift val: 0.8785

bmse001116,1,6,21
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 6
spectral transition char.spectral transition id: 21
spectral transition char.chem shift val: 29.7791

bmse001116,2,6,21
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 2
spectral transition char.spectral peak list id: 6
spectral transition char.spectral transition id: 21
spectral transition char.chem shift val: 1.2813

bmse001116,1,6,22
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 6
spectral transition char.spectral transition id: 22
spectral transition char.chem shift val: 28.1803

bmse001116,2,6,22
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 2
spectral transition char.spectral peak list id: 6
spectral transition char.spectral transition id: 22
spectral transition char.chem shift val: 1.7361

bmse001116,1,6,23
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 1
spectral transition char.spectral peak list id: 6
spectral transition char.spectral transition id: 23
spectral transition char.chem shift val: 28.2802

bmse001116,2,6,23
type: spectral transition char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition char.entry id: bmse001116
spectral transition char.spectral dim id: 2
spectral transition char.spectral peak list id: 6
spectral transition char.spectral transition id: 23
spectral transition char.chem shift val: 1.6250

bmse001116,64.99,1,1
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 64.99
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 1

bmse001116,164.17,1,2
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 164.17
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 2

bmse001116,189.65,1,3
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 189.65
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 3

bmse001116,192.59,1,4
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 192.59
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 4

bmse001116,161.46,1,5
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 161.46
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 5

bmse001116,60.85,1,6
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 60.85
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 6

bmse001116,166.85,1,7
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 166.85
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 7

bmse001116,177.67,1,8
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 177.67
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 8

bmse001116,198.15,1,9
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 198.15
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 9

bmse001116,191.43,1,10
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 191.43
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 10

bmse001116,215.83,1,11
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 215.83
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 11

bmse001116,222.51,1,12
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 222.51
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 12

bmse001116,280.59,1,13
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 280.59
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 13

bmse001116,252.20,1,14
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 252.20
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 14

bmse001116,277.09,1,15
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 277.09
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 15

bmse001116,278.83,1,16
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 278.83
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 16

bmse001116,229.76,1,17
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 229.76
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 17

bmse001116,234.16,1,18
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 234.16
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 18

bmse001116,270.42,1,19
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 270.42
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 19

bmse001116,278.15,1,20
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 278.15
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 20

bmse001116,246.23,1,21
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 246.23
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 21

bmse001116,226.42,1,22
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 226.42
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 22

bmse001116,289.10,1,23
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 289.10
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 23

bmse001116,279.64,1,24
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 279.64
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 24

bmse001116,498.13,1,25
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 498.13
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 25

bmse001116,274.92,1,26
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 274.92
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 26

bmse001116,272.92,1,27
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 272.92
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 27

bmse001116,58.06,1,28
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 58.06
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 28

bmse001116,213.75,1,29
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 213.75
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 29

bmse001116,384.07,1,30
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 384.07
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 30

bmse001116,373.05,1,31
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 373.05
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 31

bmse001116,198.10,1,32
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 198.10
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 32

bmse001116,60.48,1,33
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 60.48
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 33

bmse001116,115.50,1,34
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 115.50
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 34

bmse001116,70.59,1,35
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 70.59
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 35

bmse001116,166.61,1,36
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 166.61
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 36

bmse001116,266.51,1,37
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 266.51
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 37

bmse001116,145.01,1,38
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 145.01
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 38

bmse001116,155.94,1,39
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 155.94
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 39

bmse001116,253.86,1,40
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 253.86
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 40

bmse001116,148.45,1,41
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 148.45
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 41

bmse001116,72.02,1,42
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 72.02
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 42

bmse001116,112.45,1,43
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 112.45
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 43

bmse001116,55.60,1,44
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 55.60
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 44

bmse001116,124.42,1,45
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 124.42
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 45

bmse001116,182.76,1,46
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 182.76
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 46

bmse001116,183.97,1,47
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 183.97
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 47

bmse001116,122.20,1,48
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 122.20
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 48

bmse001116,254.47,1,49
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 254.47
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 49

bmse001116,271.40,1,50
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 271.40
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 50

bmse001116,349.38,1,51
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 349.38
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 51

bmse001116,316.68,1,52
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 316.68
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 52

bmse001116,465.99,1,53
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 465.99
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 53

bmse001116,372.22,1,54
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 372.22
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 54

bmse001116,404.85,1,55
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 404.85
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 55

bmse001116,1122.43,1,56
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 1122.43
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 56

bmse001116,1232.79,1,57
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 1232.79
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 57

bmse001116,534.75,1,58
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 534.75
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 58

bmse001116,44.58,1,59
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 44.58
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 59

bmse001116,232.77,1,60
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 232.77
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 60

bmse001116,230.52,1,61
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 230.52
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 61

bmse001116,484.83,1,62
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 484.83
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 62

bmse001116,469.70,1,63
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 469.70
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 63

bmse001116,264.17,1,64
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 264.17
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 64

bmse001116,266.74,1,65
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 266.74
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 65

bmse001116,41.94,1,66
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 41.94
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 66

bmse001116,37.56,1,67
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 37.56
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 67

bmse001116,102.36,1,68
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 102.36
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 68

bmse001116,147.49,1,69
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 147.49
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 69

bmse001116,164.15,1,70
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 164.15
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 70

bmse001116,149.11,1,71
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 149.11
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 71

bmse001116,150.21,1,72
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 150.21
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 72

bmse001116,287.25,1,73
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 287.25
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 73

bmse001116,404.22,1,74
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 404.22
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 74

bmse001116,371.60,1,75
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 371.60
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 75

bmse001116,298.86,1,76
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 298.86
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 76

bmse001116,405.20,1,77
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 405.20
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 77

bmse001116,576.79,1,78
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 576.79
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 78

bmse001116,608.85,1,79
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 608.85
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 79

bmse001116,361.02,1,80
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 361.02
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 80

bmse001116,124.68,1,81
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 124.68
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 81

bmse001116,335.30,1,82
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 335.30
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 82

bmse001116,364.75,1,83
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 364.75
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 83

bmse001116,223.84,1,84
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 223.84
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 84

bmse001116,78.34,1,85
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 78.34
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 85

bmse001116,1700.46,1,86
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 1700.46
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 86

bmse001116,1871.49,1,87
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 1871.49
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 87

bmse001116,20881.34,1,88
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 20881.34
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 88

bmse001116,27.45,1,89
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 27.45
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 89

bmse001116,1134.57,1,90
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 1134.57
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 90

bmse001116,2909.00,1,91
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 2909.00
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 91

bmse001116,1315.18,1,92
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 1315.18
spectral transition general char.spectral peak list id: 1
spectral transition general char.spectral transition id: 92

bmse001116,0.57,3,1
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 0.57
spectral transition general char.spectral peak list id: 3
spectral transition general char.spectral transition id: 1

bmse001116,0.68,3,2
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 0.68
spectral transition general char.spectral peak list id: 3
spectral transition general char.spectral transition id: 2

bmse001116,0.49,3,3
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 0.49
spectral transition general char.spectral peak list id: 3
spectral transition general char.spectral transition id: 3

bmse001116,0.32,3,4
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 0.32
spectral transition general char.spectral peak list id: 3
spectral transition general char.spectral transition id: 4

bmse001116,0.27,3,5
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 0.27
spectral transition general char.spectral peak list id: 3
spectral transition general char.spectral transition id: 5

bmse001116,0.25,3,6
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 0.25
spectral transition general char.spectral peak list id: 3
spectral transition general char.spectral transition id: 6

bmse001116,0.24,3,7
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 0.24
spectral transition general char.spectral peak list id: 3
spectral transition general char.spectral transition id: 7

bmse001116,0.25,3,8
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 0.25
spectral transition general char.spectral peak list id: 3
spectral transition general char.spectral transition id: 8

bmse001116,0.24,3,9
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 0.24
spectral transition general char.spectral peak list id: 3
spectral transition general char.spectral transition id: 9

bmse001116,0.23,3,10
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 0.23
spectral transition general char.spectral peak list id: 3
spectral transition general char.spectral transition id: 10

bmse001116,0.45,3,11
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 0.45
spectral transition general char.spectral peak list id: 3
spectral transition general char.spectral transition id: 11

bmse001116,0.75,3,12
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 0.75
spectral transition general char.spectral peak list id: 3
spectral transition general char.spectral transition id: 12

bmse001116,0.64,3,13
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 0.64
spectral transition general char.spectral peak list id: 3
spectral transition general char.spectral transition id: 13

bmse001116,0.80,3,14
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 0.80
spectral transition general char.spectral peak list id: 3
spectral transition general char.spectral transition id: 14

bmse001116,0.27,3,15
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 0.27
spectral transition general char.spectral peak list id: 3
spectral transition general char.spectral transition id: 15

bmse001116,0.59,3,16
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 0.59
spectral transition general char.spectral peak list id: 3
spectral transition general char.spectral transition id: 16

bmse001116,0.55,3,17
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 0.55
spectral transition general char.spectral peak list id: 3
spectral transition general char.spectral transition id: 17

bmse001116,0.84,3,18
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 0.84
spectral transition general char.spectral peak list id: 3
spectral transition general char.spectral transition id: 18

bmse001116,0.75,3,19
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 0.75
spectral transition general char.spectral peak list id: 3
spectral transition general char.spectral transition id: 19

bmse001116,1.77,3,20
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 1.77
spectral transition general char.spectral peak list id: 3
spectral transition general char.spectral transition id: 20

bmse001116,5.12,3,21
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 5.12
spectral transition general char.spectral peak list id: 3
spectral transition general char.spectral transition id: 21

bmse001116,1.59,3,22
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 1.59
spectral transition general char.spectral peak list id: 3
spectral transition general char.spectral transition id: 22

bmse001116,3.05,3,23
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 3.05
spectral transition general char.spectral peak list id: 3
spectral transition general char.spectral transition id: 23

bmse001116,1.09,3,24
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 1.09
spectral transition general char.spectral peak list id: 3
spectral transition general char.spectral transition id: 24

bmse001116,1.02,3,25
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 1.02
spectral transition general char.spectral peak list id: 3
spectral transition general char.spectral transition id: 25

bmse001116,2.76,3,26
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 2.76
spectral transition general char.spectral peak list id: 3
spectral transition general char.spectral transition id: 26

bmse001116,1.16,3,27
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 1.16
spectral transition general char.spectral peak list id: 3
spectral transition general char.spectral transition id: 27

bmse001116,1.12,3,28
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 1.12
spectral transition general char.spectral peak list id: 3
spectral transition general char.spectral transition id: 28

bmse001116,0.91,3,29
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 0.91
spectral transition general char.spectral peak list id: 3
spectral transition general char.spectral transition id: 29

bmse001116,1.10,3,30
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 1.10
spectral transition general char.spectral peak list id: 3
spectral transition general char.spectral transition id: 30

bmse001116,0.66,3,31
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 0.66
spectral transition general char.spectral peak list id: 3
spectral transition general char.spectral transition id: 31

bmse001116,0.66,3,32
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 0.66
spectral transition general char.spectral peak list id: 3
spectral transition general char.spectral transition id: 32

bmse001116,0.59,3,33
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 0.59
spectral transition general char.spectral peak list id: 3
spectral transition general char.spectral transition id: 33

bmse001116,0.93,3,34
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 0.93
spectral transition general char.spectral peak list id: 3
spectral transition general char.spectral transition id: 34

bmse001116,1.09,3,35
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 1.09
spectral transition general char.spectral peak list id: 3
spectral transition general char.spectral transition id: 35

bmse001116,2.25,3,36
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 2.25
spectral transition general char.spectral peak list id: 3
spectral transition general char.spectral transition id: 36

bmse001116,3.09,3,37
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 3.09
spectral transition general char.spectral peak list id: 3
spectral transition general char.spectral transition id: 37

bmse001116,6.02,4,1
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 6.02
spectral transition general char.spectral peak list id: 4
spectral transition general char.spectral transition id: 1

bmse001116,5.97,4,2
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 5.97
spectral transition general char.spectral peak list id: 4
spectral transition general char.spectral transition id: 2

bmse001116,12.64,4,3
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 12.64
spectral transition general char.spectral peak list id: 4
spectral transition general char.spectral transition id: 3

bmse001116,14.58,4,4
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 14.58
spectral transition general char.spectral peak list id: 4
spectral transition general char.spectral transition id: 4

bmse001116,11.35,4,5
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 11.35
spectral transition general char.spectral peak list id: 4
spectral transition general char.spectral transition id: 5

bmse001116,1.47,5,1
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 1.47
spectral transition general char.spectral peak list id: 5
spectral transition general char.spectral transition id: 1

bmse001116,1.76,5,2
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 1.76
spectral transition general char.spectral peak list id: 5
spectral transition general char.spectral transition id: 2

bmse001116,-1.58,5,3
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: -1.58
spectral transition general char.spectral peak list id: 5
spectral transition general char.spectral transition id: 3

bmse001116,-1.70,5,4
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: -1.70
spectral transition general char.spectral peak list id: 5
spectral transition general char.spectral transition id: 4

bmse001116,-1.54,5,5
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: -1.54
spectral transition general char.spectral peak list id: 5
spectral transition general char.spectral transition id: 5

bmse001116,-1.64,5,6
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: -1.64
spectral transition general char.spectral peak list id: 5
spectral transition general char.spectral transition id: 6

bmse001116,-3.16,5,7
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: -3.16
spectral transition general char.spectral peak list id: 5
spectral transition general char.spectral transition id: 7

bmse001116,4.52,5,8
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 4.52
spectral transition general char.spectral peak list id: 5
spectral transition general char.spectral transition id: 8

bmse001116,4.29,5,9
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 4.29
spectral transition general char.spectral peak list id: 5
spectral transition general char.spectral transition id: 9

bmse001116,4.16,5,10
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 4.16
spectral transition general char.spectral peak list id: 5
spectral transition general char.spectral transition id: 10

bmse001116,-1.71,5,11
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: -1.71
spectral transition general char.spectral peak list id: 5
spectral transition general char.spectral transition id: 11

bmse001116,-4.18,5,12
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: -4.18
spectral transition general char.spectral peak list id: 5
spectral transition general char.spectral transition id: 12

bmse001116,-3.70,5,13
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: -3.70
spectral transition general char.spectral peak list id: 5
spectral transition general char.spectral transition id: 13

bmse001116,-5.24,5,14
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: -5.24
spectral transition general char.spectral peak list id: 5
spectral transition general char.spectral transition id: 14

bmse001116,-4.51,5,15
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: -4.51
spectral transition general char.spectral peak list id: 5
spectral transition general char.spectral transition id: 15

bmse001116,-8.70,5,16
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: -8.70
spectral transition general char.spectral peak list id: 5
spectral transition general char.spectral transition id: 16

bmse001116,-15.00,5,17
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: -15.00
spectral transition general char.spectral peak list id: 5
spectral transition general char.spectral transition id: 17

bmse001116,-5.27,5,18
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: -5.27
spectral transition general char.spectral peak list id: 5
spectral transition general char.spectral transition id: 18

bmse001116,-9.43,5,19
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: -9.43
spectral transition general char.spectral peak list id: 5
spectral transition general char.spectral transition id: 19

bmse001116,-3.89,5,20
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: -3.89
spectral transition general char.spectral peak list id: 5
spectral transition general char.spectral transition id: 20

bmse001116,-2.91,5,21
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: -2.91
spectral transition general char.spectral peak list id: 5
spectral transition general char.spectral transition id: 21

bmse001116,-8.07,5,22
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: -8.07
spectral transition general char.spectral peak list id: 5
spectral transition general char.spectral transition id: 22

bmse001116,-2.82,5,23
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: -2.82
spectral transition general char.spectral peak list id: 5
spectral transition general char.spectral transition id: 23

bmse001116,-2.69,5,24
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: -2.69
spectral transition general char.spectral peak list id: 5
spectral transition general char.spectral transition id: 24

bmse001116,-3.75,5,25
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: -3.75
spectral transition general char.spectral peak list id: 5
spectral transition general char.spectral transition id: 25

bmse001116,-3.41,5,26
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: -3.41
spectral transition general char.spectral peak list id: 5
spectral transition general char.spectral transition id: 26

bmse001116,-3.11,5,27
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: -3.11
spectral transition general char.spectral peak list id: 5
spectral transition general char.spectral transition id: 27

bmse001116,-3.34,5,28
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: -3.34
spectral transition general char.spectral peak list id: 5
spectral transition general char.spectral transition id: 28

bmse001116,-3.85,5,29
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: -3.85
spectral transition general char.spectral peak list id: 5
spectral transition general char.spectral transition id: 29

bmse001116,-5.84,5,30
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: -5.84
spectral transition general char.spectral peak list id: 5
spectral transition general char.spectral transition id: 30

bmse001116,-3.87,5,31
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: -3.87
spectral transition general char.spectral peak list id: 5
spectral transition general char.spectral transition id: 31

bmse001116,-7.64,5,32
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: -7.64
spectral transition general char.spectral peak list id: 5
spectral transition general char.spectral transition id: 32

bmse001116,6.59,5,33
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 6.59
spectral transition general char.spectral peak list id: 5
spectral transition general char.spectral transition id: 33

bmse001116,110853.8,6,1
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 110853.8
spectral transition general char.spectral peak list id: 6
spectral transition general char.spectral transition id: 1

bmse001116,83726.37,6,2
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 83726.37
spectral transition general char.spectral peak list id: 6
spectral transition general char.spectral transition id: 2

bmse001116,70707.59,6,3
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 70707.59
spectral transition general char.spectral peak list id: 6
spectral transition general char.spectral transition id: 3

bmse001116,99779.78,6,4
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 99779.78
spectral transition general char.spectral peak list id: 6
spectral transition general char.spectral transition id: 4

bmse001116,72397.80,6,5
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 72397.80
spectral transition general char.spectral peak list id: 6
spectral transition general char.spectral transition id: 5

bmse001116,194330.0,6,6
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 194330.0
spectral transition general char.spectral peak list id: 6
spectral transition general char.spectral transition id: 6

bmse001116,175545.2,6,7
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 175545.2
spectral transition general char.spectral peak list id: 6
spectral transition general char.spectral transition id: 7

bmse001116,79077.10,6,8
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 79077.10
spectral transition general char.spectral peak list id: 6
spectral transition general char.spectral transition id: 8

bmse001116,65200.84,6,9
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 65200.84
spectral transition general char.spectral peak list id: 6
spectral transition general char.spectral transition id: 9

bmse001116,48594.21,6,10
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 48594.21
spectral transition general char.spectral peak list id: 6
spectral transition general char.spectral transition id: 10

bmse001116,42445.73,6,11
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 42445.73
spectral transition general char.spectral peak list id: 6
spectral transition general char.spectral transition id: 11

bmse001116,38960.72,6,12
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 38960.72
spectral transition general char.spectral peak list id: 6
spectral transition general char.spectral transition id: 12

bmse001116,242647.9,6,13
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 242647.9
spectral transition general char.spectral peak list id: 6
spectral transition general char.spectral transition id: 13

bmse001116,130215.6,6,14
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 130215.6
spectral transition general char.spectral peak list id: 6
spectral transition general char.spectral transition id: 14

bmse001116,208373.6,6,15
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 208373.6
spectral transition general char.spectral peak list id: 6
spectral transition general char.spectral transition id: 15

bmse001116,151774.5,6,16
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 151774.5
spectral transition general char.spectral peak list id: 6
spectral transition general char.spectral transition id: 16

bmse001116,89355.85,6,17
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 89355.85
spectral transition general char.spectral peak list id: 6
spectral transition general char.spectral transition id: 17

bmse001116,75795.90,6,18
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 75795.90
spectral transition general char.spectral peak list id: 6
spectral transition general char.spectral transition id: 18

bmse001116,82984.87,6,19
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 82984.87
spectral transition general char.spectral peak list id: 6
spectral transition general char.spectral transition id: 19

bmse001116,57325.77,6,20
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 57325.77
spectral transition general char.spectral peak list id: 6
spectral transition general char.spectral transition id: 20

bmse001116,440822.0,6,21
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 440822.0
spectral transition general char.spectral peak list id: 6
spectral transition general char.spectral transition id: 21

bmse001116,28824.57,6,22
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 28824.57
spectral transition general char.spectral peak list id: 6
spectral transition general char.spectral transition id: 22

bmse001116,31685.09,6,23
type: spectral transition general char
of datablock: info:bmrb.metabolomics/bmse001116
spectral transition general char.entry id: bmse001116
spectral transition general char.intensity val: 31685.09
spectral transition general char.spectral peak list id: 6
spectral transition general char.spectral transition id: 23

bmse001116,1,collection
type: task
of datablock: info:bmrb.metabolomics/bmse001116
task.entry id: bmse001116
task.software id: 1
task.task: collection

bmse001116,1,data analysis
type: task
of datablock: info:bmrb.metabolomics/bmse001116
task.entry id: bmse001116
task.software id: 1
task.task: data analysis

bmse001116,1,peak picking
type: task
of datablock: info:bmrb.metabolomics/bmse001116
task.entry id: bmse001116
task.software id: 1
task.task: peak picking

bmse001116,1,processing
type: task
of datablock: info:bmrb.metabolomics/bmse001116
task.entry id: bmse001116
task.software id: 1
task.task: processing

bmse001116,2,collection
type: task
of datablock: info:bmrb.metabolomics/bmse001116
task.entry id: bmse001116
task.software id: 2
task.task: collection

bmse001116,Bruker Biospin,1
type: vendor
of datablock: info:bmrb.metabolomics/bmse001116
vendor.entry id: bmse001116
vendor.name: Bruker Biospin
vendor.software id: 1
vendor.electronic address: http://www.bruker.com/products/mr/nmr/nmr-software/software/topspin/overview.html

bmse001116,NMRFAM,2
type: vendor
of datablock: info:bmrb.metabolomics/bmse001116
vendor.entry id: bmse001116
vendor.name: NMRFAM
vendor.software id: 2
vendor.electronic address: http://www.nmrfam.wisc.edu/software/nmrbot/