##TITLE=NP0001470, Submission ID 269, Experimental spectrum
##JCAMP-DX=4.24
##ORIGIN=NP-MRD
##OWNER=NP-MRD
##DATA TYPE=LINK
##TITLE=3-Hydroxyglutaric acid
##JCAMP-CS=3.7
##ORIGIN=NP-MRD
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5 6 S
5 7 S
7 8 S
8 9 D
8 10 S
3 11 S
4 12 S
4 13 S
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6 15 S
7 16 S
7 17 S
10 18 S
##$MOLFILE=
     RDKit          3D

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   -0.0751   -0.0548   -0.1962 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.4653   -0.6299   -0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4415    0.4484    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8552   -1.5461   -1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073    0.6950   -1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7304   -1.0699   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5 14  1  6
  6 15  1  0
  7 16  1  0
  7 17  1  0
 10 18  1  0
M  END

##END=
##TITLE=Experimental spectrum
##JCAMP-DX=5.01
##ORIGIN=NP-MRD
##OWNER=NP-MRD
##DATA TYPE=NMR SPECTRUM
##BLOCK_ID=2
##TEMPERATURE=NA
##.OBSERVE FREQUENCY=500
##.OBSERVE NUCLEUS=1H
##.SOLVENT NAME=H2O
##.SHIFT REFERENCE=INTERNAL,DSS,7365.00,0.0
##XUNITS=PPM
##FIRSTX=10.793865738561474
##LASTX=-1.210554392403501
##MINX=-1.210554392403501
##MAXX=10.793865738561474
##XFACTOR=0.0014655622184065464
##NPOINTS=8192
##YUNITS=ARBITRARY UNITS
##FIRSTY=4.651326917460791
##LASTY=4.279304157097887
##MINY=-2.045573888952988
##MAXY=10000.0
##YFACTOR=0.3051850947599719
##XYDATA=(X++(Y..Y)), XYDATA $$ DIF
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690@%%%%%%%%%%jJ%%%%%%%%%%%jJJj%Jj%%%%%%%%j%Kj%%%%Jj%%%%jKj%%%%jKkJ%%%%%%%jJ%%jJ
614@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%jJJj%%%%%%%%%Jj%%jJ%%%%%%%%%%%%%J%j%Jj%%%%%Jk
538aJ%%%%%%%%%%%%J%j%%jJ%%%%jJJjJj%%%%%%%%j%J%%j%JjJjJ%jJj%%J%jJ%%%%%j%J%%j%%%J%
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386aJJjJk%%J%%%%%%%%%%%%%%%%%%%%%%%%Jj%%%%%%%%%%%%%jJJj%%%%%%%%%%%%j%J%%%%%%%%%%
310@%%JjjKj%%jJ%%%%jJ%%%%%%%%%%%%%%%JjJk%J%%%%%%%%%%%%%%%%%JjjJj%JjJjKj%JjJj%%Jj
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158@JkJ%Jj%jJ%%%%%%%Jj%%%%%%%%%jJ%%%%%%%%J%kJ%%jJ%%%%%%jJ%%%%Jj%jJ%%%%%jJj%KjJjJ
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5DK%OJ6O7n0l0okjl%k%%%%jjJ%%%%jJjJ%%jJjJ%j%%J%%jJ%%%jJ%%jJ%%%%%%%%jJ%%jJ%%%%%j%J
-69@%%%Jj%%%jJ%jJ%%jJ%%Jj%%%%%%%%%%%%%%%%%Jj%%%%%%%%jJ%%j%J%%%%%%jJJjjJJj%%%%%%%
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-826A4 $$ checkpoint
##END=
##TITLE=Simulated peaks
##JCAMP-DX=5.01
##ORIGIN=NP-MRD
##OWNER=NP-MRD
##DATA TYPE=NMR PEAK TABLE
##DATA CLASS=PEAK TABLE
##BLOCK_ID=3
##TEMPERATURE=NA
##.OBSERVE FREQUENCY=500
##.OBSERVE NUCLEUS=1H
##.SOLVENT NAME=H2O
##NPOINTS=21
##XUNITS=PPM
##YUNITS=ARBITRARY UNITS
##PEAK TABLE=(XY..XY)
(2.473587036132812, 101.52609875292374)
(2.456924438476562, 102.19642325988669)
(2.443038940429687, 102.01303547546944)
(2.4264831542968746, 101.67735106118373)
(2.5401306152343746, 102.23195958116312)
(2.530410766601562, 102.42370588625121)
(2.5095825195312496, 102.42796076976876)
(2.499862670898437, 102.24010599895857)
(4.4130706787109375, 26.35393588106117)
(4.4015350341796875, 102.71775207703959)
(4.3899993896484375, 153.45072027361238)
(4.3784637451171875, 102.72241214524901)
(4.3669281005859375, 26.356291422402606)
(2.473587036132812, 101.52609875292374)
(2.456924438476562, 102.19642325988669)
(2.443038940429687, 102.01303547546944)
(2.4264831542968746, 101.67735106118373)
(2.5401306152343746, 102.23195958116312)
(2.530410766601562, 102.42370588625121)
(2.5095825195312496, 102.42796076976876)
(2.499862670898437, 102.24010599895857)
##END=
##TITLE=Assignments
##JCAMP-DX=5.01
##ORIGIN=NP-MRD
##OWNER=NP-MRD
##DATA TYPE=NMR PEAK ASSIGNMENTS
##DATA CLASS=PEAK ASSIGNMENTS
##BLOCK_ID=4
##CROSS REFERENCE=STRUCTURE:BLOCK_ID=1
##TEMPERATURE=NA
##SOURCE REFERENCE=PMID 10604139
##.OBSERVE FREQUENCY=500
##.OBSERVE NUCLEUS=1H
##.SOLVENT NAME=H2O
##NPOINTS=21
##XUNITS=PPM
##PEAK ASSIGNMENTS=(XMA)
(2.45, <dd>, <12>)
(2.45, <dd>, <12>)
(2.45, <dd>, <12>)
(2.45, <dd>, <12>)
(2.52, <dd>, <13>)
(2.52, <dd>, <13>)
(2.52, <dd>, <13>)
(2.52, <dd>, <13>)
(4.39, <m>, <14>)
(4.39, <m>, <14>)
(4.39, <m>, <14>)
(4.39, <m>, <14>)
(4.39, <m>, <14>)
(2.45, <dd>, <16>)
(2.45, <dd>, <16>)
(2.45, <dd>, <16>)
(2.45, <dd>, <16>)
(2.52, <dd>, <17>)
(2.52, <dd>, <17>)
(2.52, <dd>, <17>)
(2.52, <dd>, <17>)
##END=
##END=
##TITLE=NP0001470, Submission ID 269, Experimental spectrum
##JCAMP-DX=4.24
##ORIGIN=NP-MRD
##OWNER=NP-MRD
##DATA TYPE=LINK
##TITLE=3-Hydroxyglutaric acid
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##ORIGIN=NP-MRD
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8 9 D
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4 12 S
4 13 S
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7 16 S
7 17 S
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     RDKit          3D

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  5 14  1  6
  6 15  1  0
  7 16  1  0
  7 17  1  0
 10 18  1  0
M  END

##END=
##TITLE=Experimental spectrum
##JCAMP-DX=5.01
##ORIGIN=NP-MRD
##OWNER=NP-MRD
##DATA TYPE=NMR SPECTRUM
##BLOCK_ID=2
##TEMPERATURE=NA
##.OBSERVE FREQUENCY=500
##.OBSERVE NUCLEUS=1H
##.SOLVENT NAME=H2O
##.SHIFT REFERENCE=INTERNAL,DSS,7365.00,0.0
##XUNITS=PPM
##FIRSTX=10.793865738561474
##LASTX=-1.210554392403501
##MINX=-1.210554392403501
##MAXX=10.793865738561474
##XFACTOR=0.0014655622184065464
##NPOINTS=8192
##YUNITS=ARBITRARY UNITS
##FIRSTY=4.651326917460791
##LASTY=4.279304157097887
##MINY=-2.045573888952988
##MAXY=10000.0
##YFACTOR=0.3051850947599719
##XYDATA=(X++(Y..Y)), XYDATA $$ DIF
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690@%%%%%%%%%%jJ%%%%%%%%%%%jJJj%Jj%%%%%%%%j%Kj%%%%Jj%%%%jKj%%%%jKkJ%%%%%%%jJ%%jJ
614@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%jJJj%%%%%%%%%Jj%%jJ%%%%%%%%%%%%%J%j%Jj%%%%%Jk
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-826A4 $$ checkpoint
##END=
##TITLE=Simulated peaks
##JCAMP-DX=5.01
##ORIGIN=NP-MRD
##OWNER=NP-MRD
##DATA TYPE=NMR PEAK TABLE
##DATA CLASS=PEAK TABLE
##BLOCK_ID=3
##TEMPERATURE=NA
##.OBSERVE FREQUENCY=500
##.OBSERVE NUCLEUS=1H
##.SOLVENT NAME=H2O
##NPOINTS=21
##XUNITS=PPM
##YUNITS=ARBITRARY UNITS
##PEAK TABLE=(XY..XY)
(2.473587036132812, 101.52609875292374)
(2.456924438476562, 102.19642325988669)
(2.443038940429687, 102.01303547546944)
(2.4264831542968746, 101.67735106118373)
(2.5401306152343746, 102.23195958116312)
(2.530410766601562, 102.42370588625121)
(2.5095825195312496, 102.42796076976876)
(2.499862670898437, 102.24010599895857)
(4.4130706787109375, 26.35393588106117)
(4.4015350341796875, 102.71775207703959)
(4.3899993896484375, 153.45072027361238)
(4.3784637451171875, 102.72241214524901)
(4.3669281005859375, 26.356291422402606)
(2.473587036132812, 101.52609875292374)
(2.456924438476562, 102.19642325988669)
(2.443038940429687, 102.01303547546944)
(2.4264831542968746, 101.67735106118373)
(2.5401306152343746, 102.23195958116312)
(2.530410766601562, 102.42370588625121)
(2.5095825195312496, 102.42796076976876)
(2.499862670898437, 102.24010599895857)
##END=
##TITLE=Assignments
##JCAMP-DX=5.01
##ORIGIN=NP-MRD
##OWNER=NP-MRD
##DATA TYPE=NMR PEAK ASSIGNMENTS
##DATA CLASS=PEAK ASSIGNMENTS
##BLOCK_ID=4
##CROSS REFERENCE=STRUCTURE:BLOCK_ID=1
##TEMPERATURE=NA
##SOURCE REFERENCE=PMID 10604139
##.OBSERVE FREQUENCY=500
##.OBSERVE NUCLEUS=1H
##.SOLVENT NAME=H2O
##NPOINTS=21
##XUNITS=PPM
##PEAK ASSIGNMENTS=(XMA)
(2.45, <dd>, <12>)
(2.45, <dd>, <12>)
(2.45, <dd>, <12>)
(2.45, <dd>, <12>)
(2.52, <dd>, <13>)
(2.52, <dd>, <13>)
(2.52, <dd>, <13>)
(2.52, <dd>, <13>)
(4.39, <m>, <14>)
(4.39, <m>, <14>)
(4.39, <m>, <14>)
(4.39, <m>, <14>)
(4.39, <m>, <14>)
(2.45, <dd>, <16>)
(2.45, <dd>, <16>)
(2.45, <dd>, <16>)
(2.45, <dd>, <16>)
(2.52, <dd>, <17>)
(2.52, <dd>, <17>)
(2.52, <dd>, <17>)
(2.52, <dd>, <17>)
##END=
##END=