pychnosz 1.1.1__cp310-cp310-win_amd64.whl

pychnosz/data/extdata/OBIGT/organic_cr.csv

@@ -0,0 +1,481 @@
+name,abbrv,formula,state,ref1,ref2,date,model,E_units,G,H,S,Cp,V,a1.a,a2.b,a3.c,a4.d,c1.e,c2.f,omega.lambda,z.T
+microflore,MF,C7H17O7N,cr,TSD97,NA,2006-10-31,CGL,cal,-774380,NA,NA,NA,NA,0,0,0,0,0,0,0,NA
+plantes,PL,C34H54O25N,cr,TSD97,NA,2006-10-31,CGL,cal,-3419930,NA,NA,NA,NA,0,0,0,0,0,0,0,NA
+"acide fulvique",AF,C30H40O24N,cr,TSD97,NA,2006-10-31,CGL,cal,-2901050,NA,NA,NA,NA,0,0,0,0,0,0,0,NA
+"acide humique",AH,C20H24O12N,cr,TSD97,NA,2006-10-31,CGL,cal,-1775100,NA,NA,NA,NA,0,0,0,0,0,0,0,NA
+humine,HU,C72H90O36N,cr,TSD97,NA,2006-10-31,CGL,cal,-6542300,NA,NA,NA,NA,0,0,0,0,0,0,0,NA
+pentane,NA,C5H12,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,764,-43806,44.77,45.57,79.4,16.28,0.1158,-466000,0,0,0,0,143.42
+hexane,NA,C6H14,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,1904,-51277,48.49,49.35,93.4,5.8,0.1568,-285000,0,0,0,0,177.83
+heptane,NA,C7H16,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,2839,-57715,56.37,56.25,110.2,3.4,0.185,-205000,0,0,0,0,182.57
+octane,NA,C8H18,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,3951,-65295,59.82,60.03,123.6,-7.08,0.226,-24000,0,0,0,0,216.39
+nonane,NA,C9H20,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,4914,-71624,67.97,66.94,141.1,-9.48,0.2542,56000,0,0,0,0,219.66
+decane,NA,C10H22,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,5999,-79311,71.15,70.72,153.8,-19.96,0.2952,237000,0,0,0,0,243.31
+undecane,NA,C11H24,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,6989,-85553,79.57,77.62,171.9,-22.36,0.3234,317000,0,0,0,0,247.57
+dodecane,NA,C12H26,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,8043,-93328,82.49,81.4,184,-32.84,0.3644,498000,0,0,0,0,263.57
+tridecane,NA,C13H28,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,9064,-99442,91.17,88.31,202.7,-35.24,0.3926,578000,0,0,0,0,267.76
+tetradecane,NA,C14H30,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,10090,-107345,93.82,92.09,214.2,-45.72,0.4336,759000,0,0,0,0,279.01
+pentadecane,NA,C15H32,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,11136,-113351,102.78,99,233.6,-48.12,0.4618,838000,0,0,0,0,283.07
+hexadecane,NA,C16H34,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,12138,-121362,105.15,102.78,244.4,-58.6,0.5028,1019000,0,0,0,0,291.31
+heptadecane,NA,C17H36,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,13210,-127260,114.38,109.68,264.4,-61,0.531,1099000,0,0,0,0,295.13
+octadecane,NA,C18H38,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,14185,-135379,116.48,116.09,274.6,-71.48,0.572,1280000,0,0,0,0,301.31
+nonadecane,NA,C19H40,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,15285,-141169,125.98,133.69,295.2,-73.88,0.6002,1360000,0,0,0,0,305.04
+eicosane,NA,C20H42,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,16232,-149396,127.81,126.94,304.9,-84.36,0.6412,1541000,0,0,0,0,309.58
+heneicosane,NA,C21H44,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,17360,-155078,137.58,139.67,326.1,-86.76,0.6694,1621000,0,0,0,0,313.7
+docosane,NA,C22H46,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,18277,-163413,139.15,137.47,335.1,-97.24,0.7104,1802000,0,0,0,0,317.6
+tricosane,NA,C23H48,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,19434,-168987,149.18,146.97,356.9,-99.64,0.7386,1882000,0,0,0,0,320.8
+tetracosane,NA,C24H50,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,20324,-177430,150.48,147.55,365.3,-110.12,0.7796,2063000,0,0,0,0,324.1
+pentacosane,NA,C25H52,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,21507,-182896,160.79,155.35,387.8,-112.52,0.8078,2142000,0,0,0,0,326.9
+hexacosane,NA,C26H54,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,22371,-191447,161.81,157.49,395.5,-123,0.8488,2323000,0,0,0,0,329.6
+heptacosane,NA,C27H56,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,23582,-196805,172.39,164.34,418.6,-125.4,0.877,2403000,0,0,0,0,332.2
+octacosane,NA,C28H58,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,24419,-205464,173.14,167.31,425.7,-135.88,0.918,2584000,0,0,0,0,334.6
+nonacosane,NA,C29H60,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,25656,-210714,183.99,174.02,449.4,-138.28,0.9462,2664000,0,0,0,0,336.9
+triacontane,NA,C30H62,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,26466,-219481,184.47,177.58,455.9,-148.76,0.9872,2845000,0,0,0,0,339
+hentriacontane,NA,C31H64,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,27731,-224623,195.59,184.48,480.3,-151.16,1.0154,2925000,0,0,0,0,341.1
+dotriacontane,NA,C32H66,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,28510,-233498,195.81,188.26,486.1,-161.64,1.0564,3106000,0,0,0,0,342.9
+tritriacontane,NA,C33H68,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,29806,-238532,207.19,195.17,511.1,-164.04,1.0846,3186000,0,0,0,0,344.6
+tetratriacontane,NA,C34H70,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,30558,-247515,207.14,198.95,516.4,-174.52,1.1256,3367000,0,0,0,0,346.3
+pentatriacontane,NA,C35H72,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,31878,-252441,218.8,205.85,541.9,-176.92,1.1538,3446000,0,0,0,0,347.9
+hexatriacontane,NA,C36H74,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,32605,-261532,218.47,209.63,546.6,-187.4,1.1948,3627000,0,0,0,0,349.4
+heptatriacontane,NA,C37H76,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,33960,-266350,230.4,216.54,572.8,-189.8,1.223,3707000,0,0,0,0,350.9
+octatriacontane,NA,C38H78,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,34652,-275549,229.8,220.32,576.8,-200.28,1.264,3888000,0,0,0,0,352.2
+nonatriacontane,NA,C39H80,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,36027,-280259,242,227.23,603.6,-202.68,1.2922,3968000,0,0,0,0,353.5
+tetracontane,NA,C40H82,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,36700,-289566,241.13,231.01,607,-213.16,1.3332,4149000,0,0,0,0,354.7
+hentetracontane,NA,C41H84,cr,HOKR98,NA,2006-08-30,CGL,cal,38102,-294168,253.6,237.91,634.4,-215.56,1.3614,4229000,0,0,0,0,1000
+dotetracontane,NA,C42H86,cr,HOKR98,NA,2006-08-30,CGL,cal,38744,-303583,252.47,241.69,637.2,-226.04,1.4024,4410000,0,0,0,0,1000
+tritetracontane,NA,C43H88,cr,HOKR98,NA,2006-08-30,CGL,cal,40177,-308077,265.2,248.6,665.3,-228.44,1.4306,4490000,0,0,0,0,1000
+tetratetracontane,NA,C44H90,cr,HOKR98,NA,2006-08-30,CGL,cal,40791,-317600,263.8,252.38,667.4,-238.92,1.4716,4671000,0,0,0,0,1000
+pentatetracontane,NA,C45H92,cr,HOKR98,NA,2006-08-30,CGL,cal,42253,-321986,276.81,259.28,696.1,-241.32,1.4998,4750000,0,0,0,0,1000
+hexatetracontane,NA,C46H94,cr,HOKR98,NA,2006-08-30,CGL,cal,42839,-331617,275.13,263.06,697.6,-251.8,1.5408,4931000,0,0,0,0,1000
+heptatetracontane,NA,C47H96,cr,HOKR98,NA,2006-08-30,CGL,cal,44324,-335895,288.41,269.97,726.9,-254.2,1.569,5011000,0,0,0,0,1000
+octatetracontane,NA,C48H98,cr,HOKR98,NA,2006-08-30,CGL,cal,44886,-345634,286.46,273.75,727.9,-264.68,1.61,5192000,0,0,0,0,1000
+nonatetracontane,NA,C49H100,cr,HOKR98,NA,2006-08-30,CGL,cal,46399,-349804,300.01,280.66,757.8,-267.08,1.6382,5272000,0,0,0,0,1000
+pentacontane,NA,C50H102,cr,HOKR98,NA,2006-08-30,CGL,cal,46933,-359651,297.79,284.44,758.1,-277.56,1.6792,5453000,0,0,0,0,1000
+hexacontane,NA,C60H122,cr,HOKR98,NA,2006-08-30,CGL,cal,57167,-429736,354.45,337.86,909.1,-341.96,2.0252,6757000,0,0,0,0,1000
+heptacontane,NA,C70H142,cr,HOKR98,NA,2006-08-30,CGL,cal,67400,-499821,411.11,391.29,1060.2,-406.36,2.3712,8061000,0,0,0,0,1000
+octacontane,NA,C80H162,cr,HOKR98,NA,2006-08-30,CGL,cal,77634,-569906,467.77,444.72,1211.3,-470.76,2.7172,9365000,0,0,0,0,1000
+nonacontane,NA,C90H182,cr,HOKR98,NA,2006-08-30,CGL,cal,87868,-639991,524.43,498.15,1362.3,-535.16,3.0632,10669000,0,0,0,0,1000
+hectane,NA,C100H202,cr,HOKR98,NA,2006-08-30,CGL,cal,98101,-710076,581.09,551.58,1513.4,-599.56,3.4092,11973000,0,0,0,0,1000
+glycine,NA,C2H5NO2,cr,HOKR98.1,LD12.1,2011-09-12,CGL_Ttr,cal,-90296.4,-128393.9,24.74,23.72,46.63,3.56,0.0676,0,0,0,0,0,535
+alanine,NA,C3H7NO2,cr,HOKR98.1,NA,2006-08-30,CGL_Ttr,cal,-88440,-134500,30.88,29.21,63.64,5.772,0.07862,0,0,0,0,0,587
+valine,NA,C5H11NO2,cr,HOKR98.1,NA,2006-08-30,CGL_Ttr,cal,-85740,-147700,42.75,40.35,92.75,7.467,0.1103,0,0,0,0,0,588
+leucine,NA,C6H13NO2,cr,HOKR98.1,LD12.1,2011-05-29,CGL_Ttr,cal,-85253.3,-154588.9,50.62,46.18,115.1,6.695,0.13239,0,0,0,0,0,566
+isoleucine,NA,C6H13NO2,cr,HOKR98.1,NA,2006-08-30,CGL_Ttr,cal,-82890,-152500,49.71,45.02,109.1,7.238,0.12671,0,0,0,0,0,546
+"aspartic acid",NA,C4H7NO4,cr,HOKR98.1,NA,2006-08-30,CGL_Ttr,cal,-174450,-232640,40.66,37.09,80.91,7.006,0.1009,0,0,0,0,0,597
+"glutamic acid",NA,C5H9NO4,cr,HOKR98.1,NA,2006-08-30,CGL_Ttr,cal,-174716,-241320,44.98,41.83,93.71,7.06,0.11662,0,0,0,0,0,497
+asparagine,NA,C4H8N2O3,cr,HOKR98.1,NA,2006-08-30,CGL_Ttr,cal,-126465,-188500,41.71,38.35,79.6,6.939,0.10536,0,0,0,0,0,509
+glutamine,NA,C5H10N2O3,cr,HOKR98.1,NA,2006-08-30,CGL_Ttr,cal,-127011,-197300,46.62,44,94.9,8.272,0.11982,0,0,0,0,0,458
+proline,NA,C5H9NO2,cr,HOKR98.1,NA,2006-08-30,CGL_Ttr,cal,-71994,-125700,39.21,36.18,85.28,3.627,0.10917,0,0,0,0,0,493
+phenylalanine,NA,C9H11NO2,cr,HOKR98.1,NA,2006-08-30,CGL_Ttr,cal,-50480,-111600,51.06,48.52,129.8,2.107,0.15567,0,0,0,0,0,557
+tryptophan,NA,C11H12N2O2,cr,HOKR98.1,NA,2006-08-30,CGL_Ttr,cal,-28443,-99200,60,56.89,160.6,2.172,0.18352,0,0,0,0,0,555
+methionine,NA,C5H11NO2S,cr,HOKR98.1,LD12.1,2011-09-12,CGL_Ttr,cal,-77533.5,-138021,55.32,47.15,110.9,9.31,0.1269,0,0,0,0,0,556
+serine,NA,C3H7NO3,cr,HOKR98.1,NA,2006-08-30,CGL_Ttr,cal,-123184,-175130,35.65,32.4,68.38,7.001,0.08518,0,0,0,0,0,501
+threonine,NA,C4H9NO3,cr,HOKR98.1,NA,2006-08-30,CGL_Ttr,cal,-119946,-181360,36.5,37.71,81.37,3.962,0.1132,0,0,0,0,0,526
+cysteine,NA,C3H7NO2S,cr,HOKR98.1,LD12.1,2011-09-12,CGL_Ttr,cal,-81262,-126696.9,40.6,38.77,81.7,1.131,0.12622,0,0,0,0,0,451
+tyrosine,NA,C9H11NO3,cr,HOKR98.1,NA,2006-08-30,CGL_Ttr,cal,-95336,-163740,51.15,51.75,128.5,2.239,0.16607,0,0,0,0,0,617
+lysine,NA,C6H14N2O2,cr,HOKR98.1,NA,2006-08-30,CGL_Ttr,cal,-82590,-162210,54.68,50.44,123.2,3.354,0.15794,0,0,0,0,0,497
+arginine,NA,C6H14N4O2,cr,HOKR98.1,NA,2006-08-30,CGL_Ttr,cal,-57293,-149050,59.9,55.75,113,5.414,0.16884,0,0,0,0,0,511
+histidine,NA,C6H9N3O2,cr,HOKR98.1,NA,2006-08-30,CGL_Ttr,cal,-49173,-111500,57.46,52.98,118.4,4.356,0.1631,0,0,0,0,0,550
+lysine:HCl,NA,C6H14N2O2:HCl,cr,HOKR98,NA,2006-08-30,CGL,cal,NA,NA,63.21,57.07,157,9.349,0.16005,0,0,0,0,0,1000
+arginine:HCl,NA,C6H14N4O2:HCl,cr,HOKR98,NA,2006-08-30,CGL,cal,NA,NA,68.43,62.38,146.8,11.409,0.17095,0,0,0,0,0,1000
+histidine:HCl,NA,C6H9N3O2:HCl,cr,HOKR98,NA,2006-08-30,CGL,cal,NA,NA,65.99,59.61,152.2,10.351,0.16521,0,0,0,0,0,1000
+carbazole,NA,C12H9N,cr,HOKR98,NA,2006-08-30,CGL_Ttr,cal,NA,NA,50,43.39,127.84,0,0,0,0,0,0,0,519.3
+polypropylene,NA,C3H6,cr,RH98,NA,2006-08-31,CGL,cal,4045,-20189,16.54,16.2,44.5,-15.43,0.0917,381000,0,0,0,0,1000
+cyclopentane,NA,C5H10,cr,RH98,NA,2006-08-31,CGL,cal,8978,-25920,45.98,24.05,72.9,11.48,0.0386,94000,0,0,0,0,1000
+methylcyclopentane,NA,C6H12,cr,RH98,NA,2006-08-31,CGL,cal,12156,-33828,41.4,35.97,87.8,6.6,0.0985,0,0,0,0,0,1000
+"1,1-dimethylcyclopentane",NA,C7H14,cr,RH98,NA,2006-08-31,CGL,cal,8223,-41723,60.72,39.19,102.7,23.39,0.053,0,0,0,0,0,1000
+"cis-1,2-dimethylcyclopentane",NA,C7H14,cr,RH98,NA,2006-08-31,CGL,cal,9548,-40154,61.54,40.95,102.7,21.66,0.0647,0,0,0,0,0,1000
+"trans-1,2-dimethylcyclopentane",NA,C7H14,cr,RH98,NA,2006-08-31,CGL,cal,9631,-42933,51.94,44.23,102.7,7.17,0.1243,0,0,0,0,0,1000
+ethylcyclopentane,NA,C7H14,cr,RH98,NA,2006-08-31,CGL,cal,13303,-40686,47.16,42.23,102.7,7.05,0.118,0,0,0,0,0,1000
+n-propylcyclopentane,NA,C8H16,cr,RH98,NA,2006-08-31,CGL,cal,14447,-47544,52.92,48.15,117.7,7.6,0.136,0,0,0,0,0,1000
+n-butylcyclopentane,NA,C9H18,cr,RH98,NA,2006-08-31,CGL,cal,15598,-54402,58.67,53.52,132.6,8.2,0.152,0,0,0,0,0,1000
+n-pentylcyclopentane,NA,C10H20,cr,RH98,NA,2006-08-31,CGL,cal,16742,-61260,64.43,58.69,147.5,8.9,0.167,0,0,0,0,0,1000
+n-hexylcyclopentane,NA,C11H22,cr,RH98,NA,2006-08-31,CGL,cal,17889,-68118,70.19,63.52,162.5,9.7,0.1805,0,0,0,0,0,1000
+n-heptylcyclopentane,NA,C12H24,cr,RH98,NA,2006-08-31,CGL,cal,19037,-74976,75.94,68.49,177.4,10.65,0.194,0,0,0,0,0,1000
+n-octylcyclopentane,NA,C13H26,cr,RH98,NA,2006-08-31,CGL,cal,20184,-81834,81.7,73.27,192.3,11.7,0.2065,0,0,0,0,0,1000
+n-nonylcyclopentane,NA,C14H28,cr,RH98,NA,2006-08-31,CGL,cal,21328,-88692,87.46,78.09,207.3,12.8,0.219,0,0,0,0,0,1000
+n-decylcyclopentane,NA,C15H30,cr,RH98,NA,2006-08-31,CGL,cal,22479,-95550,93.21,82.62,222.2,13.9,0.2305,0,0,0,0,0,1000
+n-undecylcyclopentane,NA,C16H32,cr,RH98,NA,2006-08-31,CGL,cal,23622,-102409,98.97,87.45,237.2,15,0.243,0,0,0,0,0,1000
+n-dodecylcyclopentane,NA,C17H34,cr,RH98,NA,2006-08-31,CGL,cal,24769,-109267,104.73,93.32,252.1,16.1,0.259,0,0,0,0,0,1000
+cyclohexane,NA,C6H12,cr,RH98,NA,2006-08-31,CGL,cal,6489,-38022,46.34,34.02,87.8,-10.41,0.1342,393000,0,0,0,0,1000
+methylcyclohexane,NA,C7H14,cr,RH98,NA,2006-08-31,CGL,cal,8867,-46145,43.73,38.74,102.7,4.75,0.114,0,0,0,0,0,1000
+"1,1-dimethylcyclohexane",NA,C8H16,cr,RH98,NA,2006-08-31,CGL,cal,6583,-52889,61.37,47.72,117.7,15.67,0.1075,0,0,0,0,0,1000
+"cis-1,2-dimethylcyclohexane",NA,C8H16,cr,RH98,NA,2006-08-31,CGL,cal,7780,-51218,62.96,46.73,117.7,22.49,0.0813,0,0,0,0,0,1000
+"trans-1,2-dimethylcyclohexane",NA,C8H16,cr,RH98,NA,2006-08-31,CGL,cal,7916,-55480,48.21,44.58,117.7,5.25,0.1319,0,0,0,0,0,1000
+ethylcyclohexane,NA,C8H16,cr,RH98,NA,2006-08-31,CGL,cal,9988,-53059,49.38,44.4,117.7,4.9,0.1325,0,0,0,0,0,1000
+n-propylcyclohexane,NA,C9H18,cr,RH98,NA,2006-08-31,CGL,cal,11113,-59972,55.03,50.69,132.6,5.22,0.1525,0,0,0,0,0,1000
+n-butylcyclohexane,NA,C10H20,cr,RH98,NA,2006-08-31,CGL,cal,12237,-66886,60.67,57.28,147.5,5.7,0.173,0,0,0,0,0,1000
+n-pentylcyclohexane,NA,C11H22,cr,RH98,NA,2006-08-31,CGL,cal,13361,-73800,66.32,63.64,162.5,6.4,0.192,0,0,0,0,0,1000
+n-hexylcyclohexane,NA,C12H24,cr,RH98,NA,2006-08-31,CGL,cal,14483,-80713,71.97,69.76,177.4,7.15,0.21,0,0,0,0,0,1000
+n-heptylcyclohexane,NA,C13H26,cr,RH98,NA,2006-08-31,CGL,cal,15607,-87627,77.62,74.44,192.3,8.1,0.2225,0,0,0,0,0,1000
+n-octylcyclohexane,NA,C14H28,cr,RH98,NA,2006-08-31,CGL,cal,16733,-94540,83.26,77.77,207.3,9.2,0.23,0,0,0,0,0,1000
+n-nonylcyclohexane,NA,C15H30,cr,RH98,NA,2006-08-31,CGL,cal,17857,-101454,88.91,81.06,222.2,10.4,0.237,0,0,0,0,0,1000
+n-decylcyclohexane,NA,C16H32,cr,RH98,NA,2006-08-31,CGL,cal,18978,-108368,94.56,84,237.2,11.7,0.2425,0,0,0,0,0,1000
+n-undecylcyclohexane,NA,C17H34,cr,RH98,NA,2006-08-31,CGL,cal,20103,-115281,100.21,88.24,252.1,13.4,0.251,0,0,0,0,0,1000
+n-dodecylcyclohexane,NA,C18H36,cr,RH98,NA,2006-08-31,CGL,cal,21224,-122195,105.86,93.86,267,15.6,0.2625,0,0,0,0,0,1000
+cis-hexahydroindan,NA,C9H16,cr,RH98,NA,2006-08-31,CGL,cal,17960,-41944,61.29,47.343,122.5,16.6,0.1034,0,0,0,0,0,1000
+trans-hexahydroindan,NA,C9H16,cr,RH98,NA,2006-08-31,CGL,cal,18743,-45449,46.91,43.34,122.5,1.63,0.1399,0,0,0,0,0,1000
+cis-decalin,NA,C10H18,cr,RH98,NA,2006-08-31,CGL,cal,17475,-55858,48.86,47.32,137.4,-0.41,0.1601,0,0,0,0,0,1000
+trans-decalin,NA,C10H18,cr,RH98,NA,2006-08-31,CGL,cal,14708,-58941,47.8,49.61,137.4,-5.31,0.1842,0,0,0,0,0,1000
+"1,3,5-triphenylbenzene",NA,C24H18,cr,RH98,NA,2006-08-31,CGL,cal,119693,52243,87.8,85.51,NA,-41.29,0.3921,880000,0,0,0,0,1000
+"1,2-diphenylbenzene",NA,C18H14,cr,RH98,NA,2006-08-31,CGL,cal,NA,NA,NA,NA,198.5,NA,NA,NA,0,0,0,0,1000
+"2,7-dimethylnaphthalene",NA,C12H12,cr,RH98,NA,2006-08-31,CGL,cal,43193,-1300,54.63,48.8,135.9,-10.18,0.186,313000,0,0,0,0,1000
+triphenylene,NA,C18H12,cr,RH98,NA,2006-08-31,CGL,cal,81366,36820,60.87,62.04,175.6,8.55,0.1924,-344000,0,0,0,0,1000
+poly(oxyethylene),NA,C2H4O,cr,RH98,NA,2006-08-31,CGL,cal,-22141,-44216,15.69,13.18,34.8,3.55,0.0323,0,0,0,0,0,1000
+poly(oxytrimethylene),NA,C3H6O,cr,RH98,NA,2006-08-31,CGL,cal,-21141,-51245,21.36,18.96,49.5,4.17,0.0496,0,0,0,0,0,1000
+"diphenyl ester",NA,C12H10O,cr,RH98,NA,2006-08-31,CGL,cal,34437,-7674,55.91,51.74,NA,-12.51,0.2076,209000,0,0,0,0,1000
+"poly(oxy-1,4-phenylene)",NA,C6H4O,cr,RH98,NA,2006-08-31,CGL,cal,NA,NA,NA,NA,65.4,NA,NA,NA,0,0,0,0,1000
+polyglycolide,NA,CH2COO,cr,RH98,NA,2006-08-31,CGL,cal,-75487,-94572,19.01,16.07,36.3,3.37,0.0426,0,0,0,0,0,1000
+polypropiolactone,NA,C2H4COO,cr,RH98,NA,2006-08-31,CGL,cal,-74553,-101601,24.89,21.68,51.3,4,0.0593,0,0,0,0,0,1000
+polybutyrolactone,NA,C3H6COO,cr,RH98,NA,2006-08-31,CGL,cal,-73615,-108630,30.78,27.33,66.3,4.64,0.0761,0,0,0,0,0,1000
+polyvalerolactone,NA,C4H8COO,cr,RH98,NA,2006-08-31,CGL,cal,-72679,-115660,36.67,32.94,81.3,5.27,0.0928,0,0,0,0,0,1000
+polycaprolactone,NA,C5H10COO,cr,RH98,NA,2006-08-31,CGL,cal,-71744,-122689,42.56,38.56,96.2,5.91,0.1095,0,0,0,0,0,1000
+polyundecanolactone,NA,C10H20COO,cr,RH98,NA,2006-08-31,CGL,cal,-67060,-157835,72.01,66.66,171.2,9.09,0.1931,0,0,0,0,0,1000
+polytridecanolactone,NA,C12H24COO,cr,RH98,NA,2006-08-31,CGL,cal,-65188,-171893,83.78,77.89,201.1,10.36,0.2265,0,0,0,0,0,1000
+polypentadecanolactone,NA,C14H28COO,cr,RH98,NA,2006-08-31,CGL,cal,-63316,-185951,95.56,89.15,231.1,11.63,0.26,0,0,0,0,0,1000
+"poly(oxy-1,4-benzoyl)",NA,C6H4COO,cr,RH98,NA,2006-08-31,CGL,cal,-39746,-66857,30.17,29.98,84.1,8.94,0.0798,-245000,0,0,0,0,1000
+[-CH3(odd)],NA,CH3,cr,HOKR98,NA,2011-05-29,CGL,cal,-1173,-11471,13.68,14.76,16.6,17.8,0.006,-429000,0,0,0,0,NA
+[-CH3(even)],NA,CH3,cr,HOKR98,NA,2011-05-29,CGL,cal,-1093,-11621,12.91,13.99,16.5,15.78,0.0092,-403000,0,0,0,0,NA
+[-CH2-(odd)],NA,CH2,cr,HOKR98,NA,2011-05-29,CGL,cal,1038,-6955,5.8,5.34,15.4,-6.44,0.0346,130000,0,0,0,0,NA
+[-CH2-(even)],NA,CH2,cr,HOKR98,NA,2011-05-29,CGL,cal,1023,-7009,5.67,5.34,15.1,-6.44,0.0346,130000,0,0,0,0,NA
+[>CH-(odd)],NA,CH,cr,RH98,NA,2011-05-29,CGL,cal,4179,-1763,-2.94,-3.9,12.5,-26.79,0.0511,680000,0,0,0,0,NA
+[>CH-(even)],NA,CH,cr,RH98,NA,2011-05-29,CGL,cal,4115,-1559,-2.04,-3.13,12.9,-24.77,0.0479,654000,0,0,0,0,NA
+[(6)>CH2],NA,CH2,cr,RH98,NA,2011-05-29,CGL,cal,1084,-6337,7.72,5.68,14.6,-1.74,0.0224,66000,0,0,0,0,NA
+[(6)>CHCH3],NA,CHCH3,cr,RH98,NA,2011-05-29,CGL,cal,3453,-14460,5.13,10.33,29.7,13.45,0.002,-330000,0,0,0,0,NA
+[(6)>C(CH3)2],NA,C(CH3)2,cr,RH98,NA,2011-05-29,CGL,cal,1172,-21204,22.77,19.32,44.7,24.37,-0.0045,-330000,0,0,0,0,NA
+[(cis)(6)(6)>CH-],NA,CH,cr,RH98,NA,2011-05-29,CGL,cal,4408,-2581,-6.45,0.93,10.3,6.76,-0.0096,-264000,0,0,0,0,NA
+[(trans)(6)(6)>CH-],NA,CH,cr,RH98,NA,2011-05-29,CGL,cal,3024,-4123,-6.98,2.09,10.3,4.31,0.0025,-264000,0,0,0,0,NA
+[(cis)(6)(6)>CCH3-],NA,CCH3,cr,RH98,NA,2011-05-29,CGL,cal,3852,-10850,0.28,8.22,25.3,16.4,-0.01,-462000,0,0,0,0,NA
+[(trans)(6)(6)>CCH3-],NA,CCH3,cr,RH98,NA,2011-05-29,CGL,cal,2401,-10261,7.12,10.46,25.3,22.57,-0.0232,-462000,0,0,0,0,NA
+[(5)>CH2],NA,CH2,cr,RH98,NA,2011-05-29,CGL,cal,1796,-5184,9.2,4.81,14.6,2.3,0.0077,19000,0,0,0,0,NA
+[(5)>CHCH3],NA,CHCH3,cr,RH98,NA,2011-05-29,CGL,cal,4979,-13092,4.6,16.73,29.4,-2.6,0.0677,-76000,0,0,0,0,NA
+[(cis)(6)(5)>CH-],NA,CH,cr,RH98,NA,2011-05-29,CGL,cal,4123,-522,1.41,5.12,10.2,8.33,-0.0047,-161000,0,0,0,0,NA
+[(trans)(6)(5)>CH-],NA,CH,cr,RH98,NA,2011-05-29,CGL,cal,4517,-2275,-5.79,3.09,10.2,0.85,0.0136,-161000,0,0,0,0,NA
+[(cis)(6)(5)>CCH3-],NA,CCH3,cr,RH98,NA,2011-05-29,CGL,cal,3085,-9208,8.36,11.8,25,15.14,-0.0033,-209000,0,0,0,0,NA
+[(trans)(6)(5)>CCH3-],NA,CCH3,cr,RH98,NA,2011-05-29,CGL,cal,3437,-9571,5.96,8.15,25,14.91,-0.0148,-209000,0,0,0,0,NA
+[(5)>CHCH2CH3],NA,CHCH2CH3,cr,RH98,NA,2011-05-29,CGL,cal,6126,-19950,10.36,22.99,44.3,-2.15,0.0872,-76000,0,0,0,0,NA
+[(5)>CH(CH2)2CH3],NA,CH(CH2)2CH3,cr,RH98,NA,2011-05-29,CGL,cal,7271,-26808,16.12,28.91,59.3,-1.6,0.1052,-76000,0,0,0,0,NA
+[(5)>CH(CH2)3CH3],NA,CH(CH2)3CH3,cr,RH98,NA,2011-05-29,CGL,cal,8421,-33666,21.87,34.28,74.2,-1,0.1212,-76000,0,0,0,0,NA
+[(5)>CH(CH2)4CH3],NA,CH(CH2)4CH3,cr,RH98,NA,2011-05-29,CGL,cal,9565,-40524,27.63,39.45,89.1,-0.3,0.1362,-76000,0,0,0,0,NA
+[(5)>CH(CH2)5CH3],NA,CH(CH2)5CH3,cr,RH98,NA,2011-05-29,CGL,cal,10713,-47382,33.39,44.28,104.1,0.5,0.1497,-76000,0,0,0,0,NA
+[(5)>CH(CH2)6CH3],NA,CH(CH2)6CH3,cr,RH98,NA,2011-05-29,CGL,cal,11860,-54240,39.14,49.25,119,1.45,0.1632,-76000,0,0,0,0,NA
+[(5)>CH(CH2)7CH3],NA,CH(CH2)7CH3,cr,RH98,NA,2011-05-29,CGL,cal,13007,-61098,44.9,54.03,133.9,2.5,0.1757,-76000,0,0,0,0,NA
+[(5)>CH(CH2)8CH3],NA,CH(CH2)8CH3,cr,RH98,NA,2011-05-29,CGL,cal,14152,-67956,50.66,58.86,148.9,3.6,0.1882,-76000,0,0,0,0,NA
+[(5)>CH(CH2)9CH3],NA,CH(CH2)9CH3,cr,RH98,NA,2011-05-29,CGL,cal,15302,-74814,56.41,63.39,163.8,4.7,0.1997,-76000,0,0,0,0,NA
+[(5)>CH(CH2)10CH3],NA,CH(CH2)10CH3,cr,RH98,NA,2011-05-29,CGL,cal,16445,-81673,62.17,68.21,178.8,5.8,0.2122,-76000,0,0,0,0,NA
+[(6)>CHCH2CH3],NA,CHCH2CH3,cr,RH98,NA,2011-05-29,CGL,cal,4577,-21374,10.78,16,44.7,13.6,0.0205,-330000,0,0,0,0,NA
+[(6)>CH(CH2)2CH3],NA,CH(CH2)2CH3,cr,RH98,NA,2011-05-29,CGL,cal,5699,-28287,16.43,22.28,59.6,13.92,0.0405,-330000,0,0,0,0,NA
+[(6)>CH(CH2)3CH3],NA,CH(CH2)3CH3,cr,RH98,NA,2011-05-29,CGL,cal,6826,-35201,22.07,28.87,74.5,14.4,0.061,-330000,0,0,0,0,NA
+[(6)>CH(CH2)4CH3],NA,CH(CH2)4CH3,cr,RH98,NA,2011-05-29,CGL,cal,7947,-42115,27.72,35.24,89.5,15.1,0.08,-330000,0,0,0,0,NA
+[(6)>CH(CH2)5CH3],NA,CH(CH2)5CH3,cr,RH98,NA,2011-05-29,CGL,cal,9072,-49028,33.37,41.36,104.4,15.85,0.098,-330000,0,0,0,0,NA
+[(6)>CH(CH2)6CH3],NA,CH(CH2)6CH3,cr,RH98,NA,2011-05-29,CGL,cal,10194,-55942,39.02,46.03,119.3,16.8,0.1105,-330000,0,0,0,0,NA
+[(6)(C)(C)=CH-],NA,CH,cr,RH98,NA,2011-05-29,CGL,cal,5169,1651,5.19,4.73,10.5,-0.37,0.0171,0,0,0,0,0,NA
+[(6)(CB)(C)=CH-],NA,CH,cr,RH98,NA,2011-05-29,CGL,cal,5260,1587,4.67,4.71,16,-18.18,0.0612,413000,0,0,0,0,NA
+[(6)(CB)(CB)=CH-],NA,CH,cr,RH98,NA,2011-05-29,CGL,cal,7079,3343,4.46,4.53,12.7,-5.9,0.0296,142000,0,0,0,0,NA
+[(6)(6)>CB=],NA,C,cr,RH98,NA,2011-05-29,CGL,cal,3130,2808,0.29,0.88,2.8,19.98,-0.0463,-471000,0,0,0,0,NA
+[(6)(6)(6)>CB=],NA,C,cr,RH98,NA,2011-05-29,CGL,cal,1066,1382,2.43,2.03,-0.5,11.96,-0.0237,-255000,0,0,0,0,NA
+[(6)(C)(C)>C=],NA,C,cr,RH98,NA,2011-05-29,CGL,cal,4445,3753,-0.95,0.06,12.9,-5.77,0.014,147000,0,0,0,0,NA
+[(6)(C)(C)=CCH3-],NA,CCH3,cr,RH98,NA,2011-05-29,CGL,cal,2775,-8283,12.5,9.36,22.7,11.66,-0.0002,-199000,0,0,0,0,NA
+[(6)(CB)(C)=CCH3-],NA,CCH3,cr,RH98,NA,2011-05-29,CGL,cal,4054,-5722,16.8,11.64,22.7,6.31,0.0238,-157000,0,0,0,0,NA
+[peri.corr],NA,C0,cr,RH98,NA,2011-05-29,CGL,cal,5391,2240,-10.57,4.72,12,-105.46,0.2882,2156000,0,0,0,0,NA
+[ortho.corr],NA,C0,cr,RH98,NA,2011-05-29,CGL,cal,740,740,0,0,2.3,0,0,0,0,0,0,0,NA
+[-CH2-(ether)],NA,CH2,cr,RH98,NA,2011-05-29,CGL,cal,1003,-7029,5.67,5.78,14.7,0.62,0.0173,0,0,0,0,0,NA
+[(sat)-O-(sat)],NA,O,cr,RH98,NA,2011-05-29,CGL,cal,-24144,-30158,4.35,1.62,5.4,2.31,-0.0023,0,0,0,0,0,NA
+[(aro)-O-(aro)],NA,O,cr,RH98,NA,2011-05-29,CGL,cal,-26141,-31690,5.91,4.34,-2.4,2.73,0.0086,-85000,0,0,0,0,NA
+[-CH2-(ester)],NA,CH2,cr,RH98,NA,2011-05-29,CGL,cal,938,-7029,5.89,5.62,15,0.64,0.0167,0,0,0,0,0,NA
+[(sat)-COO-(sat)],NA,COO,cr,RH98,NA,2011-05-29,CGL,cal,-76425,-87543,13.11,10.45,21.3,2.73,0.0259,0,0,0,0,0,NA
+[(aro)-COO-(aro)],NA,COO,cr,RH98,NA,2011-05-29,CGL,cal,-69309,-80967,11.31,10.95,16.3,21.96,-0.0166,-539000,0,0,0,0,NA
+"2,6,10-trimethyldodecane",farnesane,C15H32,cr,RH98,NA,2012-04-24,CGL,cal,14031,-111845,98.12,97.92,226.9,-40.49,0.4319,857000,0,0,0,0,NA
+"2,6,10-trimethyltridecane",NA,C16H34,cr,RH98,NA,2012-04-24,CGL,cal,14968,-118284,105.98,104.81,243.7,-42.89,0.4601,935000,0,0,0,0,NA
+"2,6,10-trimethyltetradecane",NA,C17H36,cr,RH98,NA,2012-04-24,CGL,cal,16074,-125863,109.46,108.6,257.1,-53.37,0.5011,1117000,0,0,0,0,NA
+"2,6,10-trimethylpentadecane",NA,C18H38,cr,RH98,NA,2012-04-24,CGL,cal,17042,-132194,117.58,115.48,274.5,-55.77,0.5293,1195000,0,0,0,0,NA
+"2,6,10,14-tetramethylpentadecane",pristane,C19H40,cr,RH98,NA,2012-04-24,CGL,cal,19013,-138473,122.52,121,288.2,-58.32,0.5518,1316000,0,0,0,0,NA
+"2,6,10,14-tetramethylhexadecane",phytane,C20H42,cr,RH98,NA,2012-04-24,CGL,cal,20116,-146052,126,124.79,301.6,-68.8,0.5928,1498000,0,0,0,0,NA
+"2,6,10,14-tetramethylheptadecane",NA,C21H44,cr,RH98,NA,2012-04-24,CGL,cal,21087,-152383,134.12,131.68,319,-71.2,0.621,1576000,0,0,0,0,NA
+"2,6,10,14-tetramethyloctadecane",NA,C22H46,cr,RH98,NA,2012-04-24,CGL,cal,22159,-160070,137.34,135.47,331.8,-81.68,0.662,1758000,0,0,0,0,NA
+"2,6,10,14-tetramethylnonadecane",NA,C23H48,cr,RH98,NA,2012-04-24,CGL,cal,23160,-166293,145.72,142.36,349.8,-84.08,0.6902,1836000,0,0,0,0,NA
+"2,6,10,14,18-pentamethylnonadecane",NA,C24H50,cr,RH98,NA,2012-04-24,CGL,cal,25128,-172572,150.66,147.88,363.5,-86.63,0.7127,1957000,0,0,0,0,NA
+"2,6,10,14,18-pentamethyleicosane",NA,C25H52,cr,RH98,NA,2012-04-24,CGL,cal,26204,-180259,153.88,151.67,376.3,-97.11,0.7537,2139000,0,0,0,0,NA
+"2,6,10,15,19,23-hexamethyltetracosane",squalene,C30H62,cr,RH98,NA,2012-04-24,CGL,cal,32289,-214466,181.76,178.54,451,-125.42,0.9146,2780000,0,0,0,0,NA
+"2,6,10,14,19,23,27,31-octamethyldotriacontane",lycopane,C40H82,cr,RH98,NA,2012-04-24,CGL,cal,44462,-282880,237.52,232.29,600.4,-182.04,1.2364,4062000,0,0,0,0,NA
+"3,7,11,15,18,22,26,30-octamethyldotriacontane",biphytane,C40H82,cr,RH98,NA,2012-04-24,CGL,cal,44462,-282880,237.52,232.29,600.4,-182.04,1.2364,4062000,0,0,0,0,NA
+"2,6,10-trimethyl-7-(3-methylbutyl)-dodecane",NA,C20H42,cr,RH98,NA,2012-04-24,CGL,cal,21094,-145214,125.53,124.98,300.8,-64.91,0.5807,1489000,0,0,0,0,NA
+"2,6,10,14-tetramethyl-7-(3-methylpentyl)pentadecane",NA,C25H52,cr,RH98,NA,2012-04-24,CGL,cal,27099,-178851,155.6,153.4,377.2,-89.18,0.7352,2078000,0,0,0,0,NA
+"2,6,10,14,18-pentamethyl-7-(3-methylpentyl)nonadecane",NA,C30H62,cr,RH98,NA,2012-04-24,CGL,cal,33215,-212950,183.74,180.27,452.5,-117.49,0.8961,2719000,0,0,0,0,NA
+"4,4,8,10,13,14-hexamethylperhydrophenanthrene",NA,C20H36,cr,RH98,NA,2012-04-24,CGL,cal,26504,-123251,87.35,104.83,277.5,92.85,0.1149,-1980000,0,0,0,0,NA
+"4,4,8,10,13-pentamethyl-14-ethylperhydrophenanthrene",NA,C21H38,cr,RH98,NA,2012-04-24,CGL,cal,27628,-130165,93,110.5,292.5,93,0.1334,-1980000,0,0,0,0,NA
+"4,4,8,10,13-pentamethyl-14-propylperhydrophenanthrene",NA,C22H40,cr,RH98,NA,2012-04-24,CGL,cal,28750,-137078,98.65,116.78,307.4,93.32,0.1534,-1980000,0,0,0,0,NA
+"4,4,8,10,13-pentamethyl-14-butylperhydrophenanthrene",NA,C23H42,cr,RH98,NA,2012-04-24,CGL,cal,29877,-143992,104.29,123.37,322.3,93.8,0.1739,-1980000,0,0,0,0,NA
+"4,4,8,10,13-pentamethyl-14-(3-methylbutyl)perhydrophenanthrene",NA,C24H44,cr,RH98,NA,2012-04-24,CGL,cal,31762,-150285,109.46,127.64,336.7,84.33,0.2105,-1729000,0,0,0,0,NA
+"4,4,8,10,13-pentamethyl-14-(3-methylpentyl)perhydrophenanthrene",NA,C25H46,cr,RH98,NA,2012-04-24,CGL,cal,32890,-157199,115.1,134.23,351.6,84.81,0.231,-1729000,0,0,0,0,NA
+"4,4,8,10,13-pentamethyl-14-(3-methylhexyl)perhydrophenanthrene",NA,C26H48,cr,RH98,NA,2012-04-24,CGL,cal,34011,-164113,120.75,140.6,366.6,85.51,0.25,-1729000,0,0,0,0,NA
+"4,4,8,10,13-pentamethyl-14-(3-methylhepyl)perhydrophenanthrene",NA,C27H50,cr,RH98,NA,2012-04-24,CGL,cal,35136,-171026,126.4,146.71,381.5,86.26,0.268,-1729000,0,0,0,0,NA
+"4,4,8,10,13-pentamethyl-14-(3-methyloctyl)perhydrophenanthrene",NA,C28H52,cr,RH98,NA,2012-04-24,CGL,cal,36257,-177940,132.05,151.39,396.4,87.21,0.2805,-1729000,0,0,0,0,NA
+"4,4,8,10,13-pentamethyl-14-(3,7-dimethyloctyl)perhydrophenanthrene",NA,C29H54,cr,RH98,NA,2012-04-24,CGL,cal,38148,-184233,137.21,157.57,410.8,77.27,0.3251,-1478000,0,0,0,0,NA
+"4,4,8,10,13-pentamethyl-14-(3,7-dimethylnonyl)perhydrophenanthrene",tricyclohexaprenane,C30H56,cr,RH98,NA,2012-04-24,CGL,cal,39269,-191147,142.86,162.25,425.7,78.22,0.3376,-1478000,0,0,0,0,NA
+"17a(H)-22,25,29,30-tetrakisnorhopane",NA,C26H44,cr,RH98,NA,2012-04-24,CGL,cal,40402,-140533,115.94,131.05,346.9,101.46,0.1758,-2029000,0,0,0,0,NA
+"17a(H)-22,29,30-trisnorhopane",NA,C27H46,cr,RH98,NA,2012-04-24,CGL,cal,39780,-146671,130.04,139.42,361.9,119.72,0.1501,-2227000,0,0,0,0,NA
+"17a(H)-29,30-bisnorhopane",NA,C28H48,cr,RH98,NA,2012-04-24,CGL,cal,42966,-154579,125.44,151.34,376.7,114.82,0.2101,-2322000,0,0,0,0,NA
+17a(H)-30-norhopane,NA,C29H50,cr,RH98,NA,2012-04-24,CGL,cal,44111,-161437,131.2,157.6,391.6,115.27,0.2296,-2322000,0,0,0,0,NA
+17a(H)-hopane,NA,C30H52,cr,RH98,NA,2012-04-24,CGL,cal,45979,-167786,136.25,162.2,406,105.88,0.2672,-2071000,0,0,0,0,NA
+17a(H)-homohopane,NA,C31H54,cr,RH98,NA,2012-04-24,CGL,cal,47126,-174644,142.01,168.46,420.9,106.28,0.2867,-2071000,0,0,0,0,NA
+17a(H)-bishomohopane,NA,C32H56,cr,RH98,NA,2012-04-24,CGL,cal,48270,-181502,147.77,174.38,435.9,106.83,0.3047,-2071000,0,0,0,0,NA
+17a(H)-trishomohopane,NA,C33H58,cr,RH98,NA,2012-04-24,CGL,cal,49423,-188360,153.52,179.75,450.8,107.43,0.3207,-2071000,0,0,0,0,NA
+17a(H)-tetrakishomohopane,NA,C34H60,cr,RH98,NA,2012-04-24,CGL,cal,50565,-195218,159.28,184.92,465.7,108.13,0.3357,-2071000,0,0,0,0,NA
+17a(H)-pentakishomohopane,NA,C35H62,cr,RH98,NA,2012-04-24,CGL,cal,51709,-202076,165.04,189.75,480.7,108.93,0.3492,-2071000,0,0,0,0,NA
+17a(H)-hexakishomohopane,NA,C36H64,cr,RH98,NA,2012-04-24,CGL,cal,52860,-208934,170.79,194.72,465.6,109.88,0.3627,-2071000,0,0,0,0,NA
+17a(H)-heptakishomohopane,NA,C37H66,cr,RH98,NA,2012-04-24,CGL,cal,54004,-215792,176.55,199.5,510.5,110.93,0.3752,-2071000,0,0,0,0,NA
+17a(H)-octakishomohopane,NA,C38H68,cr,RH98,NA,2012-04-24,CGL,cal,55151,-222650,182.31,204.33,525.5,112.03,0.3877,-2071000,0,0,0,0,NA
+17a(H)-nonakishomohopane,NA,C39H70,cr,RH98,NA,2012-04-24,CGL,cal,56292,-229508,188.06,208.85,540.4,113.13,0.3992,-2071000,0,0,0,0,NA
+17a(H)-decakishomohopane,NA,C40H72,cr,RH98,NA,2012-04-24,CGL,cal,57445,-236367,193.82,213.68,555.4,114.23,0.4117,-2071000,0,0,0,0,NA
+"17b(H)-22,25,29,30-tetrakisnorhopane",NA,C26H44,cr,RH98,NA,2012-04-24,CGL,cal,41149,-142649,106.34,125.37,346.9,93.75,0.1826,-2029000,0,0,0,0,NA
+"17b(H)-22,29,30-trisnorhopane",NA,C27H46,cr,RH98,NA,2012-04-24,CGL,cal,40526,-148787,120.44,133.74,361.9,112.01,0.1569,-2227000,0,0,0,0,NA
+"17b(H)-29,30-bisnorhopane",NA,C28H48,cr,RH98,NA,2012-04-24,CGL,cal,43712,-156695,115.84,145.66,376.7,107.11,0.2169,-2322000,0,0,0,0,NA
+17b(H)-30-norhopane,NA,C29H50,cr,RH98,NA,2012-04-24,CGL,cal,44857,-163553,121.6,151.92,391.6,107.56,0.2364,-2322000,0,0,0,0,NA
+17b(H)-hopane,NA,C30H52,cr,RH98,NA,2012-04-24,CGL,cal,46725,-169902,126.65,156.52,406,98.12,0.274,-2071000,0,0,0,0,NA
+17b(H)-homohopane,NA,C31H54,cr,RH98,NA,2012-04-24,CGL,cal,47869,-176760,132.41,162.78,420.9,98.57,0.2935,-2071000,0,0,0,0,NA
+17b(H)-bishomohopane,NA,C32H56,cr,RH98,NA,2012-04-24,CGL,cal,49017,-183618,138.17,168.7,435.9,99.12,0.3115,-2071000,0,0,0,0,NA
+17b(H)-trishomohopane,NA,C33H58,cr,RH98,NA,2012-04-24,CGL,cal,50164,-190476,143.92,174.07,450.8,99.72,0.3275,-2071000,0,0,0,0,NA
+17b(H)-tetrakishomohopane,NA,C34H60,cr,RH98,NA,2012-04-24,CGL,cal,51311,-197334,149.68,179.24,465.7,100.42,0.3425,-2071000,0,0,0,0,NA
+17b(H)-pentakishomohopane,NA,C35H62,cr,RH98,NA,2012-04-24,CGL,cal,52456,-204192,155.44,184.06,480.7,101.22,0.356,-2071000,0,0,0,0,NA
+17b(H)-hexakishomohopane,NA,C36H64,cr,RH98,NA,2012-04-24,CGL,cal,53606,-211050,161.19,189.04,495.6,102.17,0.3695,-2071000,0,0,0,0,NA
+17b(H)-heptakishomohopane,NA,C37H66,cr,RH98,NA,2012-04-24,CGL,cal,54750,-217908,166.95,192.82,510.5,103.22,0.382,-2071000,0,0,0,0,NA
+17b(H)-octakishomohopane,NA,C38H68,cr,RH98,NA,2012-04-24,CGL,cal,55898,-224766,172.71,198.64,525.5,104.32,0.3945,-2071000,0,0,0,0,NA
+17b(H)-nonakishomohopane,NA,C39H70,cr,RH98,NA,2012-04-24,CGL,cal,57045,-231624,178.46,203.17,540.4,105.42,0.406,-2071000,0,0,0,0,NA
+17b(H)-decakishomohopane,NA,C40H72,cr,RH98,NA,2012-04-24,CGL,cal,58191,-238483,184.22,208,555.4,106.52,0.4185,-2071000,0,0,0,0,NA
+"5a(H),14a(H)-androstane",NA,C19H32,cr,RH98,NA,2012-04-24,CGL,cal,33470,-100724,75.71,87.83,252,44.24,0.1854,-1039000,0,0,0,0,NA
+"5a(H),14a(H)-pregnane",NA,C21H36,cr,RH98,NA,2012-04-24,CGL,cal,37801,-115490,76.87,106.01,281.7,39.79,0.2649,-1134000,0,0,0,0,NA
+"20-methyl-5a(H),14a(H)-pregnane",NA,C22H38,cr,RH98,NA,2012-04-24,CGL,cal,39666,-121839,81.92,110.61,296.1,30.35,0.3025,-883000,0,0,0,0,NA
+"20-ethyl-5a(H),14a(H)-pregnane",NA,C23H40,cr,RH98,NA,2012-04-24,CGL,cal,40813,-128697,87.68,116.87,311,30.8,0.322,-883000,0,0,0,0,NA
+"5a(H),14a(H)-cholane",NA,C24H42,cr,RH98,NA,2012-04-24,CGL,cal,41958,-135555,93.44,122.79,326,31.35,0.34,-883000,0,0,0,0,NA
+"24-methyl-5a(H),14a(H)-cholane",NA,C25H44,cr,RH98,NA,2012-04-24,CGL,cal,43108,-142413,99.19,128.16,340.9,31.95,0.356,-883000,0,0,0,0,NA
+"24-nor-5a(H),14a(H)-cholestane",NA,C26H46,cr,RH98,NA,2012-04-24,CGL,cal,44252,-149271,104.95,133.33,355.8,32.65,0.371,-883000,0,0,0,0,NA
+"5a(H),14a(H)-cholestane",NA,C27H48,cr,RH98,NA,2012-04-24,CGL,cal,46120,-155620,110,139.02,370.2,22.96,0.4131,-632000,0,0,0,0,NA
+"24-methyl-5a(H),14a(H)-cholestane",NA,C28H50,cr,RH98,NA,2012-04-24,CGL,cal,47982,-161969,115.06,144.5,384.6,13.37,0.4542,-381000,0,0,0,0,NA
+"23,24-dimethyl-5a(H),14a(H)-cholestane",NA,C29H52,cr,RH98,NA,2012-04-24,CGL,cal,49850,-168318,120.11,149.44,398.9,3.83,0.4933,-130000,0,0,0,0,NA
+"24-ethyl-5a(H),14a(H)-cholestane",NA,C29H52,cr,RH98,NA,2012-04-24,CGL,cal,49012,-168951,120.8,149.84,399.9,6.93,0.4888,-251000,0,0,0,0,NA
+"24-propyl-5a(H),14a(H)-cholestane",NA,C30H54,cr,RH98,NA,2012-04-24,CGL,cal,50038,-175933,126.54,155.18,415.2,0.49,0.5234,-121000,0,0,0,0,NA
+"5b(H),14a(H)-androstane",NA,C19H32,cr,RH98,NA,2012-04-24,CGL,cal,36305,-99771,69.4,84.44,252,40.52,0.1865,-1039000,0,0,0,0,NA
+"5b(H),14a(H)-pregnane",NA,C21H36,cr,RH98,NA,2012-04-24,CGL,cal,40635,-114537,70.56,102.62,281.7,36.07,0.266,-1134000,0,0,0,0,NA
+"20-methyl-5b(H),14a(H)-pregnane",NA,C22H38,cr,RH98,NA,2012-04-24,CGL,cal,42500,-120886,75.61,107.22,296.1,26.63,0.3036,-883000,0,0,0,0,NA
+"20-ethyl-5b(H),14a(H)-pregnane",NA,C23H40,cr,RH98,NA,2012-04-24,CGL,cal,43648,-127744,81.37,113.48,311,27.08,0.3231,-883000,0,0,0,0,NA
+"5b(H),14a(H)-cholane",NA,C24H42,cr,RH98,NA,2012-04-24,CGL,cal,44792,-134602,87.13,119.4,326,27.63,0.3411,-883000,0,0,0,0,NA
+"24-methyl-5b(H),14a(H)-cholane",NA,C25H44,cr,RH98,NA,2012-04-24,CGL,cal,45942,-141460,92.88,124.77,340.9,28.23,0.3571,-883000,0,0,0,0,NA
+"24-nor-5b(H),14a(H)-cholestane",NA,C26H46,cr,RH98,NA,2012-04-24,CGL,cal,47087,-148318,98.64,129.94,355.8,28.93,0.3721,-883000,0,0,0,0,NA
+"5b(H),14a(H)-cholestane",NA,C27H48,cr,RH98,NA,2012-04-24,CGL,cal,48955,-154667,103.69,135.62,370.2,19.24,0.4142,-632000,0,0,0,0,NA
+"24-methyl-5b(H),14a(H)-cholestane",NA,C28H50,cr,RH98,NA,2012-04-24,CGL,cal,50817,-161016,108.75,141.11,384.6,9.65,0.4553,-381000,0,0,0,0,NA
+"23,24-dimethyl-5b(H),14a(H)-cholestane",NA,C29H52,cr,RH98,NA,2012-04-24,CGL,cal,52685,-167365,113.8,146.05,398.9,0.11,0.4944,-130000,0,0,0,0,NA
+"24-ethyl-5b(H),14a(H)-cholestane",NA,C29H52,cr,RH98,NA,2012-04-24,CGL,cal,51846,-167998,114.49,146.05,399.9,3.21,0.4899,-251000,0,0,0,0,NA
+"24-propyl-5b(H),14a(H)-cholestane",NA,C30H54,cr,RH98,NA,2012-04-24,CGL,cal,52872,-174980,120.23,151.79,415.2,-3.23,0.5245,-121000,0,0,0,0,NA
+"5a(H),14b(H)-androstane",NA,C19H32,cr,RH98,NA,2012-04-24,CGL,cal,32724,-98608,85.31,93.51,252,51.95,0.1786,-1039000,0,0,0,0,NA
+"5a(H),14b(H)-pregnane",NA,C21H36,cr,RH98,NA,2012-04-24,CGL,cal,37055,-113374,86.47,111.7,281.7,47.5,0.2581,-1134000,0,0,0,0,NA
+"20-methyl-5a(H),14b(H)-pregnane",NA,C22H38,cr,RH98,NA,2012-04-24,CGL,cal,38920,-119723,91.52,116.29,296.1,38.06,0.2957,-883000,0,0,0,0,NA
+"20-ethyl-5a(H),14b(H)-pregnane",NA,C23H40,cr,RH98,NA,2012-04-24,CGL,cal,40067,-126581,97.28,122.55,311,38.51,0.3152,-883000,0,0,0,0,NA
+"5a(H),14b(H)-cholane",NA,C24H42,cr,RH98,NA,2012-04-24,CGL,cal,41211,-133439,103.04,128.47,326,39.06,0.3332,-883000,0,0,0,0,NA
+"24-methyl-5a(H),14b(H)-cholane",NA,C25H44,cr,RH98,NA,2012-04-24,CGL,cal,42362,-140297,108.79,133.84,340.9,39.66,0.3492,-883000,0,0,0,0,NA
+"24-nor-5a(H),14b(H)-cholestane",NA,C26H46,cr,RH98,NA,2012-04-24,CGL,cal,43506,-147155,114.55,139.01,355.8,40.36,0.3642,-883000,0,0,0,0,NA
+"5a(H),14b(H)-cholestane",NA,C27H48,cr,RH98,NA,2012-04-24,CGL,cal,45374,-153504,119.6,144.7,370.2,30.67,0.4063,-632000,0,0,0,0,NA
+"24-methyl-5a(H),14b(H)-cholestane",NA,C28H50,cr,RH98,NA,2012-04-24,CGL,cal,47236,-159853,124.66,150.19,384.6,21.08,0.4474,-381000,0,0,0,0,NA
+"23,24-dimethyl-5a(H),14b(H)-cholestane",NA,C29H52,cr,RH98,NA,2012-04-24,CGL,cal,49104,-166202,129.71,155.13,398.9,11.54,0.4865,-130000,0,0,0,0,NA
+"24-ethyl-5a(H),14b(H)-cholestane",NA,C29H52,cr,RH98,NA,2012-04-24,CGL,cal,48265,-166835,130.4,155.52,399.9,14.64,0.482,-251000,0,0,0,0,NA
+"24-propyl-5a(H),14b(H)-cholestane",NA,C30H54,cr,RH98,NA,2012-04-24,CGL,cal,49292,-173817,136.14,160.86,415.2,8.2,0.5166,-121000,0,0,0,0,NA
+"5b(H),14b(H)-androstane",NA,C19H32,cr,RH98,NA,2012-04-24,CGL,cal,35558,-97655,79,90.12,252,48.23,0.1797,-1039000,0,0,0,0,NA
+"5b(H),14b(H)-pregnane",NA,C21H36,cr,RH98,NA,2012-04-24,CGL,cal,39889,-112421,80.16,108.3,281.7,43.78,0.2592,-1134000,0,0,0,0,NA
+"20-methyl-5b(H),14b(H)-pregnane",NA,C22H38,cr,RH98,NA,2012-04-24,CGL,cal,41754,-118770,85.21,112.9,296.1,34.34,0.2968,-883000,0,0,0,0,NA
+"20-ethyl-5b(H),14b(H)-pregnane",NA,C23H40,cr,RH98,NA,2012-04-24,CGL,cal,42901,-125628,90.97,119.16,311,34.79,0.3163,-883000,0,0,0,0,NA
+"5b(H),14b(H)-cholane",NA,C24H42,cr,RH98,NA,2012-04-24,CGL,cal,44046,-132486,96.73,125.08,326,35.34,0.3343,-883000,0,0,0,0,NA
+"24-methyl-5b(H),14b(H)-cholane",NA,C25H44,cr,RH98,NA,2012-04-24,CGL,cal,45196,-139344,102.48,130.45,340.9,35.94,0.3503,-883000,0,0,0,0,NA
+"24-nor-5b(H),14b(H)-cholestane",NA,C26H46,cr,RH98,NA,2012-04-24,CGL,cal,46340,-146202,108.24,135.62,355.8,36.64,0.3653,-883000,0,0,0,0,NA
+"5b(H),14b(H)-cholestane",NA,C27H48,cr,RH98,NA,2012-04-24,CGL,cal,48208,-152551,113.29,141.31,370.2,26.95,0.4074,-632000,0,0,0,0,NA
+"24-methyl-5b(H),14b(H)-cholestane",NA,C28H50,cr,RH98,NA,2012-04-24,CGL,cal,50070,-158900,118.35,146.79,384.6,17.36,0.4485,-381000,0,0,0,0,NA
+"23,24-dimethyl-5b(H),14b(H)-cholestane",NA,C29H52,cr,RH98,NA,2012-04-24,CGL,cal,51938,-165249,123.4,151.74,398.9,7.82,0.4876,-130000,0,0,0,0,NA
+"24-ethyl-5b(H),14b(H)-cholestane",NA,C29H52,cr,RH98,NA,2012-04-24,CGL,cal,51100,-165882,124.09,152.13,399.9,10.92,0.4831,-251000,0,0,0,0,NA
+"24-propyl-5b(H),14b(H)-cholestane",NA,C30H54,cr,RH98,NA,2012-04-24,CGL,cal,52126,-172864,129.83,157.47,415.2,4.48,0.5177,-121000,0,0,0,0,NA
+biphenyl,NA,C12H10,cr,RH98,NA,2012-04-24,CGL_Ttr,cal,60578,24016,50,47.4,130.8,-15.24,0.199,294000,0,0,0,0,342.1
+2-methylbiphenyl,NA,C13H12,cr,RH98,NA,2012-04-24,CGL,cal,63576,16322,46.74,56.75,155,-108.67,0.4699,2251000,0,0,0,0,NA
+3-methylbiphenyl,NA,C13H12,cr,RH98,NA,2012-04-24,CGL,cal,58184,14082,57.31,52.03,143,-3.21,0.1817,95000,0,0,0,0,NA
+"2,3-dimethylbiphenyl",NA,C14H14,cr,RH98,NA,2012-04-24,CGL,cal,61925,7128,54.05,61.39,169.5,-96.64,0.4526,2052000,0,0,0,0,NA
+"2,4-dimethylbiphenyl",NA,C14H14,cr,RH98,NA,2012-04-24,CGL,cal,61185,6388,54.05,61.39,167.2,-96.64,0.4526,2052000,0,0,0,0,NA
+"2,6-dimethylbiphenyl",NA,C14H14,cr,RH98,NA,2012-04-24,CGL,cal,66576,8628,43.48,66.11,179.2,-202.1,0.7408,4208000,0,0,0,0,NA
+"3,4-dimethylbiphenyl",NA,C14H14,cr,RH98,NA,2012-04-24,CGL,cal,56534,4888,64.62,56.67,157.5,8.82,0.1644,-104000,0,0,0,0,NA
+"3,5-dimethylbiphenyl",NA,C14H14,cr,RH98,NA,2012-04-24,CGL,cal,55794,4148,64.62,56.67,155.2,8.82,0.1644,-104000,0,0,0,0,NA
+naphthalene,NA,C10H8,cr,RH98,NA,2012-04-24,CGL_Ttr,cal,47975,18568,40.02,39.52,111.6,-34.24,0.2206,710000,0,0,0,0,353.43
+1-methylnaphthalene,NA,C11H10,cr,RH98,NA,2012-04-24,CGL_Ttr,cal,46772,11259,52.15,46.45,118.3,-9.75,0.1832,140000,0,0,0,0,242.7
+2-methylnaphthalene,NA,C11H10,cr,RH98,NA,2012-04-24,CGL,cal,45584,8634,47.33,44.15,123.8,-22.21,0.2033,511000,0,0,0,0,NA
+"1,2-dimethylnaphthalene",NA,C12H12,cr,RH98,NA,2012-04-24,CGL,cal,45118,2065,59.46,51.08,132.8,2.28,0.1659,-59000,0,0,0,0,NA
+"1,3-dimethylnaphthalene",NA,C12H12,cr,RH98,NA,2012-04-24,CGL,cal,44378,1325,59.46,51.08,130.5,2.28,0.1659,-59000,0,0,0,0,NA
+"1,4-dimethylnaphthalene",NA,C12H12,cr,RH98,NA,2012-04-24,CGL,cal,45566,3950,64.28,53.37,125,14.74,0.1458,-430000,0,0,0,0,NA
+"1,8-dimethylnaphthalene",NA,C12H12,cr,RH98,NA,2012-04-24,CGL_Ttr,cal,50957,6190,53.71,58.07,137,-90.72,0.434,1726000,0,0,0,0,336.33
+"2,3-dimethylnaphthalene",NA,C12H12,cr,RH98,NA,2012-04-24,CGL,cal,43930,-560,54.64,48.79,138.3,-10.18,0.186,312000,0,0,0,0,NA
+"2,6-dimethylnaphthalene",NA,C12H12,cr,RH98,NA,2012-04-24,CGL,cal,43190,-1300,54.64,48.79,136,-10.18,0.186,312000,0,0,0,0,NA
+"1,2,4-trimethylnaphthalene",NA,C13H14,cr,RH98,NA,2012-04-24,CGL,cal,43915,-5244,71.59,58.01,139.5,26.77,0.1285,-629000,0,0,0,0,NA
+"1,2,6-trimethylnaphthalene",NA,C13H14,cr,RH98,NA,2012-04-24,CGL,cal,42727,-7869,66.77,55.71,145,14.31,0.1486,-258000,0,0,0,0,NA
+"1,3,5-trimethylnaphthalene",NA,C13H14,cr,RH98,NA,2012-04-24,CGL,cal,43175,-5984,71.59,58.01,137.2,26.77,0.1285,-629000,0,0,0,0,NA
+"1,3,6-trimethylnaphthalene",NA,C13H14,cr,RH98,NA,2012-04-24,CGL,cal,41987,-8609,66.77,55.71,142.7,14.31,0.1486,-258000,0,0,0,0,NA
+"2,3,6-trimethylnaphthalene",NA,C13H14,cr,RH98,NA,2012-04-24,CGL,cal,41539,-10494,61.95,53.42,150.5,1.85,0.1687,113000,0,0,0,0,NA
+phenanthrene,NA,C14H10,cr,RH98,NA,2012-04-24,CGL,cal,64755,27358,49.94,50.7,149.2,-30.64,0.2504,594000,0,0,0,0,NA
+1-methylphenanthrene,NA,C15H12,cr,RH98,NA,2012-04-24,CGL,cal,63552,20049,62.07,57.63,155.9,-6.15,0.213,24000,0,0,0,0,NA
+2-methylphenanthrene,NA,C15H12,cr,RH98,NA,2012-04-24,CGL,cal,62364,17424,57.25,55.33,161.4,-18.61,0.2331,395000,0,0,0,0,NA
+4-methylphenanthrene,NA,C15H12,cr,RH98,NA,2012-04-24,CGL,cal,68944,22289,51.5,62.35,167.9,-111.61,0.5012,2180000,0,0,0,0,NA
+"1,3-dimethylphenanthrene",NA,C16H14,cr,RH98,NA,2012-04-24,CGL,cal,61158,10115,69.38,62.26,168.1,5.88,0.1957,-175000,0,0,0,0,NA
+"1,8-dimethylphenanthrene",NA,C16H14,cr,RH98,NA,2012-04-24,CGL,cal,62346,12740,74.2,64.55,162.6,18.34,0.1756,-546000,0,0,0,0,NA
+"2,3-dimethylphenanthrene",NA,C16H14,cr,RH98,NA,2012-04-24,CGL,cal,60710,8230,64.56,59.97,175.9,-6.58,0.2158,196000,0,0,0,0,NA
+"2,5-dimethylphenanthrene",NA,C16H14,cr,RH98,NA,2012-04-24,CGL,cal,66550,12355,58.81,66.98,180.1,-99.58,0.4839,1981000,0,0,0,0,NA
+"2,6-dimethylphenanthrene",NA,C16H14,cr,RH98,NA,2012-04-24,CGL,cal,59970,7490,64.56,59.97,173.6,-6.58,0.2158,196000,0,0,0,0,NA
+"4,9-dimethylphenanthrene",NA,C16H14,cr,RH98,NA,2012-04-24,CGL,cal,67738,14980,63.63,69.27,174.6,-87.12,0.4638,1610000,0,0,0,0,NA
+anthracene,NA,C14H10,cr,RH98,NA,2012-04-24,CGL_Ttr,cal,68392,30870,49.52,50.34,142.6,-6.08,0.1872,54000,0,0,0,0,488.97
+1-methylanthracene,NA,C15H12,cr,RH98,NA,2012-04-24,CGL,cal,67189,23561,61.65,57.27,149.3,18.41,0.1498,-516000,0,0,0,0,NA
+2-methylanthracene,NA,C15H12,cr,RH98,NA,2012-04-24,CGL,cal,66001,20936,56.83,54.97,154.8,5.95,0.1699,-145000,0,0,0,0,NA
+pyrene,NA,C16H10,cr,RH98,NA,2012-04-24,CGL_Ttr,cal,67072,29994,53.76,54.72,159.2,-42.34,0.2912,910000,0,0,0,0,423.81
+1-methylpyrene,NA,C17H12,cr,RH98,NA,2012-04-24,CGL,cal,65866,22685,65.89,61.65,165.9,-17.85,0.2538,340000,0,0,0,0,NA
+2-methylpyrene,NA,C17H12,cr,RH98,NA,2012-04-24,CGL,cal,64678,20060,61.07,59.35,171.4,-30.31,0.2739,711000,0,0,0,0,NA
+chrysene,NA,C18H12,cr,RH98,NA,2012-04-24,CGL,cal,81535,36148,59.86,61.88,186.8,-27.04,0.2802,478000,0,0,0,0,NA
+1-methylchrysene,NA,C19H14,cr,RH98,NA,2012-04-24,CGL,cal,80332,28839,71.99,68.81,193.5,-2.55,0.2428,-92000,0,0,0,0,NA
+2-methylchrysene,NA,C19H14,cr,RH98,NA,2012-04-24,CGL,cal,79145,26214,67.17,66.51,199,-15.01,0.2629,279000,0,0,0,0,NA
+4-methylchrysene,NA,C19H14,cr,RH98,NA,2012-04-24,CGL,cal,85724,31079,61.42,73.53,205.5,-108.01,0.531,2064000,0,0,0,0,NA
+"a,w-dioxydecane",NA,C10H20O2,cr,RH98,NA,2012-04-24,CGL,cal,-38275,-130606,65.4,61.03,157.8,10.82,0.1684,0,0,0,0,0,NA
+"a,w-dioxyundecane",NA,C11H22O2,cr,RH98,NA,2012-04-24,CGL,cal,-37272,-137635,71.07,66.81,172.5,11.44,0.1857,0,0,0,0,0,NA
+"a,w-dioxydodecane",NA,C12H24O2,cr,RH98,NA,2012-04-24,CGL,cal,-36272,-144664,76.74,72.58,187.2,12.06,0.203,0,0,0,0,0,NA
+"a,w-dioxytridecane",NA,C13H26O2,cr,RH98,NA,2012-04-24,CGL,cal,-35268,-151693,82.41,78.36,201.9,12.68,0.2203,0,0,0,0,0,NA
+"a,w-dioxytetradecane",NA,C14H28O2,cr,RH98,NA,2012-04-24,CGL,cal,-34268,-158722,88.08,84.14,216.6,13.3,0.2376,0,0,0,0,0,NA
+"a,w-dioxypentadecane",NA,C15H30O2,cr,RH98,NA,2012-04-24,CGL,cal,-33265,-165751,93.75,89.92,231.3,13.92,0.2549,0,0,0,0,0,NA
+"a,w-dioxyhexadecane",NA,C16H32O2,cr,RH98,NA,2012-04-24,CGL,cal,-32265,-172780,99.42,95.7,246,14.54,0.2722,0,0,0,0,0,NA
+"a,w-dioxyheptadecane",NA,C17H34O2,cr,RH98,NA,2012-04-24,CGL,cal,-31262,-179809,105.09,101.47,260.7,15.16,0.2895,0,0,0,0,0,NA
+"a,w-dioxyoctadecane",NA,C18H36O2,cr,RH98,NA,2012-04-24,CGL,cal,-30262,-186838,110.76,107.25,275.4,15.78,0.3068,0,0,0,0,0,NA
+"a,w-dioxynonadecane",NA,C19H38O2,cr,RH98,NA,2012-04-24,CGL,cal,-29258,-193867,116.43,113.03,290.1,16.4,0.3241,0,0,0,0,0,NA
+"a,w-dioxyeicosane",NA,C20H40O2,cr,RH98,NA,2012-04-24,CGL,cal,-28258,-200896,122.1,118.81,304.8,17.02,0.3414,0,0,0,0,0,NA
+"a,w-dioxyheneicosane",NA,C21H42O2,cr,RH98,NA,2012-04-24,CGL,cal,-27255,-207925,127.77,124.59,319.5,17.64,0.3587,0,0,0,0,0,NA
+"a,w-dioxydocosane",NA,C22H44O2,cr,RH98,NA,2012-04-24,CGL,cal,-26255,-214954,133.44,130.36,334.2,18.26,0.376,0,0,0,0,0,NA
+"a,w-dioxytricosane",NA,C23H46O2,cr,RH98,NA,2012-04-24,CGL,cal,-25252,-221983,139.11,136.14,348.9,18.88,0.3933,0,0,0,0,0,NA
+"a,w-dioxytetracosane",NA,C24H48O2,cr,RH98,NA,2012-04-24,CGL,cal,-24252,-229012,144.78,141.92,363.6,19.5,0.4106,0,0,0,0,0,NA
+"a,w-dioxypentacosane",NA,C25H50O2,cr,RH98,NA,2012-04-24,CGL,cal,-23248,-236041,150.45,147.7,378.3,20.12,0.4279,0,0,0,0,0,NA
+"a,w-dioxyhexacosane",NA,C26H52O2,cr,RH98,NA,2012-04-24,CGL,cal,-22248,-243070,156.12,153.48,393,20.74,0.4452,0,0,0,0,0,NA
+"a,w-dioxyheptacosane",NA,C27H54O2,cr,RH98,NA,2012-04-24,CGL,cal,-21245,-250099,161.79,159.25,407.7,21.36,0.4625,0,0,0,0,0,NA
+"a,w-dioxyoctacosane",NA,C28H56O2,cr,RH98,NA,2012-04-24,CGL,cal,-20245,-257128,167.46,165.03,422.4,21.98,0.4798,0,0,0,0,0,NA
+"a,w-dioxynonacosane",NA,C29H58O2,cr,RH98,NA,2012-04-24,CGL,cal,-19242,-264157,173.13,170.81,437.1,22.6,0.4971,0,0,0,0,0,NA
+"a,w-dioxytriacontane",NA,C30H60O2,cr,RH98,NA,2012-04-24,CGL,cal,-18242,-271186,178.8,176.59,451.8,23.22,0.5144,0,0,0,0,0,NA
+"a,w-dioxyhentriacontane",NA,C31H62O2,cr,RH98,NA,2012-04-24,CGL,cal,-17238,-278215,184.47,182.37,466.5,23.84,0.5317,0,0,0,0,0,NA
+"a,w-dioxydotriacontane",NA,C32H64O2,cr,RH98,NA,2012-04-24,CGL,cal,-16238,-285244,190.14,188.14,481.2,24.46,0.549,0,0,0,0,0,NA
+"a,w-dioxytritriacontane",NA,C33H66O2,cr,RH98,NA,2012-04-24,CGL,cal,-15235,-292273,195.81,193.92,495.9,25.08,0.5663,0,0,0,0,0,NA
+"a,w-dioxytetratriacontane",NA,C34H68O2,cr,RH98,NA,2012-04-24,CGL,cal,-14235,-299302,201.48,199.7,510.6,25.7,0.5836,0,0,0,0,0,NA
+"a,w-dioxypentatriacontane",NA,C35H70O2,cr,RH98,NA,2012-04-24,CGL,cal,-13232,-306331,207.15,205.48,525.3,26.32,0.6009,0,0,0,0,0,NA
+"a,w-dioxyhexatriacontane",NA,C36H72O2,cr,RH98,NA,2012-04-24,CGL,cal,-12231,-313360,212.82,211.26,540,26.94,0.6182,0,0,0,0,0,NA
+"a,w-dioxyheptatriacontane",NA,C37H74O2,cr,RH98,NA,2012-04-24,CGL,cal,-11228,-320389,218.49,217.03,554.7,27.56,0.6355,0,0,0,0,0,NA
+"a,w-dioxyoctatriacontane",NA,C38H76O2,cr,RH98,NA,2012-04-24,CGL,cal,-10228,-327418,224.16,222.81,569.4,28.18,0.6528,0,0,0,0,0,NA
+"a,w-dioxynonatriacontane",NA,C39H78O2,cr,RH98,NA,2012-04-24,CGL,cal,-9225,-334447,229.83,228.59,584.1,28.8,0.6701,0,0,0,0,0,NA
+"a,w-dioxytetracontane",NA,C40H80O2,cr,RH98,NA,2012-04-24,CGL,cal,-8225,-341476,235.5,234.37,598.8,29.42,0.6874,0,0,0,0,0,NA
+"a,w-dicarboxydecane",NA,C12H20O4,cr,RH98,NA,2012-04-24,CGL,cal,-143492,-245376,85.14,77.1,192.6,11.86,0.2188,0,0,0,0,0,NA
+"a,w-dicarboxyundecane",NA,C13H22O4,cr,RH98,NA,2012-04-24,CGL,cal,-142555,-252405,91.03,82.71,207.6,12.5,0.2355,0,0,0,0,0,NA
+"a,w-dicarboxydodecane",NA,C14H24O4,cr,RH98,NA,2012-04-24,CGL,cal,-141620,-259434,96.92,88.33,222.6,13.14,0.2522,0,0,0,0,0,NA
+"a,w-dicarboxytridecane",NA,C15H26O4,cr,RH98,NA,2012-04-24,CGL,cal,-140682,-266463,102.81,93.95,237.6,13.78,0.2689,0,0,0,0,0,NA
+"a,w-dicarboxytetradecane",NA,C16H28O4,cr,RH98,NA,2012-04-24,CGL,cal,-139748,-273492,108.7,99.57,252.6,14.42,0.2856,0,0,0,0,0,NA
+"a,w-dicarboxypentadecane",NA,C17H30O4,cr,RH98,NA,2012-04-24,CGL,cal,-138810,-280521,114.59,105.19,267.6,15.06,0.3023,0,0,0,0,0,NA
+"a,w-dicarboxyhexadecane",NA,C18H32O4,cr,RH98,NA,2012-04-24,CGL,cal,-137876,-287550,120.48,110.81,282.6,15.7,0.319,0,0,0,0,0,NA
+"a,w-dicarboxyheptadecane",NA,C19H34O4,cr,RH98,NA,2012-04-24,CGL,cal,-136938,-294579,126.37,116.43,297.6,16.34,0.3357,0,0,0,0,0,NA
+"a,w-dicarboxyoctadecane",NA,C20H36O4,cr,RH98,NA,2012-04-24,CGL,cal,-136004,-301608,132.26,122.05,312.6,16.98,0.3524,0,0,0,0,0,NA
+"a,w-dicarboxynonadecane",NA,C21H38O4,cr,RH98,NA,2012-04-24,CGL,cal,-135066,-308637,138.15,127.67,327.6,17.62,0.3691,0,0,0,0,0,NA
+"a,w-dicarboxyeicosane",NA,C22H40O4,cr,RH98,NA,2012-04-24,CGL,cal,-134131,-315666,144.04,133.29,342.6,18.26,0.3858,0,0,0,0,0,NA
+"a,w-dicarboxyheneicosane",NA,C23H42O4,cr,RH98,NA,2012-04-24,CGL,cal,-133194,-322695,149.93,138.91,357.6,18.9,0.4025,0,0,0,0,0,NA
+"a,w-dicarboxydocosane",NA,C24H44O4,cr,RH98,NA,2012-04-24,CGL,cal,-132259,-329724,155.82,144.52,372.6,19.54,0.4192,0,0,0,0,0,NA
+"a,w-dicarboxytricosane",NA,C25H46O4,cr,RH98,NA,2012-04-24,CGL,cal,-131322,-336753,161.71,150.14,387.6,20.18,0.4359,0,0,0,0,0,NA
+"a,w-dicarboxytetracosane",NA,C26H48O4,cr,RH98,NA,2012-04-24,CGL,cal,-130387,-343782,167.8,155.76,402.6,20.82,0.4526,0,0,0,0,0,NA
+"a,w-dicarboxypentacosane",NA,C27H50O4,cr,RH98,NA,2012-04-24,CGL,cal,-129450,-350811,173.49,161.38,417.6,21.46,0.4693,0,0,0,0,0,NA
+"a,w-dicarboxyhexacosane",NA,C28H52O4,cr,RH98,NA,2012-04-24,CGL,cal,-128515,-357840,179.38,167,432.6,22.1,0.486,0,0,0,0,0,NA
+"a,w-dicarboxyheptacosane",NA,C29H54O4,cr,RH98,NA,2012-04-24,CGL,cal,-127577,-364869,185.27,172.62,447.6,22.74,0.5027,0,0,0,0,0,NA
+"a,w-dicarboxyoctacosane",NA,C30H56O4,cr,RH98,NA,2012-04-24,CGL,cal,-126643,-371898,191.16,178.24,462.6,23.38,0.5194,0,0,0,0,0,NA
+"a,w-dicarboxynonacosane",NA,C31H58O4,cr,RH98,NA,2012-04-24,CGL,cal,-125705,-378927,197.05,183.86,477.6,24.02,0.5361,0,0,0,0,0,NA
+"a,w-dicarboxytriacontane",NA,C32H60O4,cr,RH98,NA,2012-04-24,CGL,cal,-124771,-385956,202.94,189.48,492.6,24.66,0.5528,0,0,0,0,0,NA
+"a,w-dicarboxyhentriacontane",NA,C33H62O4,cr,RH98,NA,2012-04-24,CGL,cal,-123833,-392985,208.83,195.1,507.6,25.3,0.5695,0,0,0,0,0,NA
+"a,w-dicarboxydotriacontane",NA,C34H64O4,cr,RH98,NA,2012-04-24,CGL,cal,-122898,-400014,214.72,200.72,522.6,25.94,0.5862,0,0,0,0,0,NA
+"a,w-dicarboxytritriacontane",NA,C35H66O4,cr,RH98,NA,2012-04-24,CGL,cal,-121961,-407043,220.61,206.33,537.6,26.58,0.6029,0,0,0,0,0,NA
+"a,w-dicarboxytetratriacontane",NA,C36H68O4,cr,RH98,NA,2012-04-24,CGL,cal,-121026,-414072,226.5,211.95,552.6,27.22,0.6196,0,0,0,0,0,NA
+"a,w-dicarboxypentatriacontane",NA,C37H70O4,cr,RH98,NA,2012-04-24,CGL,cal,-120089,-421101,232.39,217.57,567.6,27.86,0.6363,0,0,0,0,0,NA
+"a,w-dicarboxyhexatriacontane",NA,C38H72O4,cr,RH98,NA,2012-04-24,CGL,cal,-119154,-428130,238.28,223.19,582.6,28.5,0.653,0,0,0,0,0,NA
+"a,w-dicarboxyheptatriacontane",NA,C39H74O4,cr,RH98,NA,2012-04-24,CGL,cal,-118217,-435159,244.17,228.81,597.6,29.14,0.6697,0,0,0,0,0,NA
+"a,w-dicarboxyoctatriacontane",NA,C40H76O4,cr,RH98,NA,2012-04-24,CGL,cal,-117282,-442188,250.06,234.43,612.6,29.78,0.6864,0,0,0,0,0,NA
+"a,w-dicarboxynonatriacontane",NA,C41H78O4,cr,RH98,NA,2012-04-24,CGL,cal,-116344,-449217,255.95,240.05,627.6,30.42,0.7031,0,0,0,0,0,NA
+"a,w-dicarboxytetracontane",NA,C42H80O4,cr,RH98,NA,2012-04-24,CGL,cal,-115410,-456246,261.84,245.67,642.6,31.06,0.7198,0,0,0,0,0,NA
+benzenethiol,NA,C6H6S,cr,Ric01,NA,2006-09-01,CGL,cal,32541,12311,41.74,36.6,84.5,-1.98,0.1257,98000,0,0,0,0,1000
+"diphenyl sulfide",NA,C12H10S,cr,Ric01,NA,2006-09-01,CGL,cal,69924,33639,58.59,54.27,146.5,-5.24,0.196,95000,0,0,0,0,1000
+phenyl-1-thiaethane,NA,C7H8S,cr,Ric01,NA,2006-09-01,CGL,cal,35347,6353,44.95,40.5,9.5,-1.99,0.1392,88000,0,0,0,0,1000
+"poly(thio-1,4-phenylene)",NA,C6H4S,cr,Ric01,NA,2006-09-01,CGL,cal,38912,23733,27.45,25.9,83.5,-3.02,0.0934,95000,0,0,0,0,1000
+thiophene,NA,C4H4S,cr,Ric01,NA,2006-09-01,CGL,cal,29081,17252,35.94,23.11,59.7,11.78,0.038,0,0,0,0,0,1000
+benzo[b]thiophene,NA,C8H6S,cr,Ric01,NA,2006-09-01,CGL,cal,45264,24392,42.33,38.65,96.8,-4.13,0.1435,0,0,0,0,0,1000
+"dibenzo[b,d]thiophene",NA,C12H8S,cr,Ric01,NA,2006-09-01,CGL,cal,58605,28716,48.81,47.42,133.9,-0.13,0.1595,0,0,0,0,0,1000
+thianthrene,NA,C12H8S2,cr,Ric01,NA,2006-09-01,CGL,cal,73776,43502,55.18,52.66,150.2,12.07,0.1454,-245000,0,0,0,0,1000
+"kerogen C415",C415,C415H698O22,cr,HRMNS09,NA,2006-10-06,CGL,cal,80405,-2865436,2128.66,2079.97,5654.1,-2007.7,12.1787,40588000,0,0,0,0,1000
+"kerogen C406",C406,C406H528O19,cr,HRMNS09,NA,2006-10-06,CGL,cal,402917,-1829146,1781.98,1768.93,5086.4,-944.01,8.3444,20006000,0,0,0,0,1000
+"kerogen C515",C515,C515H596O72,cr,HRMNS09,NA,2006-10-06,CGL,cal,-1248076,-4123990,2133.34,2211.5,6989.3,-3577.45,16.6957,72104000,0,0,0,0,1000
+"kerogen C292",C292,C292H288O12,cr,HRMNS09,NA,2006-10-06,CGL,cal,528693,-684086,1124.69,1096.89,3398.2,-107.37,3.9306,2876000,0,0,0,0,1000
+"kerogen C128",C128,C128H68O7,cr,HRMNS09,NA,2006-10-06,CGL,cal,358000,52282,383.77,390.6,1320.7,-83.82,1.5399,1360000,0,0,0,0,1000
+iodobenzene,NA,C6H5I,cr,RG11,NA,2012-01-07,CGL_Ttr,cal,41838.91,24998.088,43.714,33.396,90,3.353,0.100765,0,0,0,0,0,241.83
+"1,2-diiodobenzene",NA,C6H4I2,cr,RG11,NA,2012-01-07,CGL_Ttr,cal,53776.052,41324.092,56.692,38.435,119.3,8.927,0.098972,0,0,0,0,0,296.6
+"1,3-diiodobenzene",NA,C6H4I2,cr,RG11,NA,2012-01-07,CGL_Ttr,cal,50981.358,38408.222,56.286,38.435,117,8.927,0.098972,0,0,0,0,0,307.4
+"1,4-diiodobenzene",NA,C6H4I2,cr,RG11,NA,2012-01-07,CGL_Ttr,cal,50981.358,38408.222,56.286,38.435,117,8.927,0.098972,0,0,0,0,0,402.2
+4-iodotoluene,NA,C7H7I,cr,RG11,NA,2012-01-07,CGL_Ttr,cal,35872.132,12563.098,54.62,38.038,102.2,15.385,0.083485,-199000,0,0,0,0,306.7
+1-iodonaphthalene,NA,C10H7I,cr,RG11,NA,2012-01-07,CGL_Ttr,cal,60495.698,34631.931,50.167,44.582,133.1,-10.851,0.174713,297000,0,0,0,0,280
+2-iodonaphthalene,NA,C10H7I,cr,RG11,NA,2012-01-07,CGL_Ttr,cal,59628.107,34488.528,52.596,44.572,138.6,-28.659,0.218834,710000,0,0,0,0,327.5
+2-iodophenol,NA,C6H5IO,cr,RG11,NA,2012-01-07,CGL_Ttr,cal,272.228,-22896.75,47,35.485,112.4,-22.794,0.171917,624300,0,0,0,0,316
+3-iodophenol,NA,C6H5IO,cr,RG11,NA,2012-01-07,CGL,cal,559.034,-22609.943,47,35.485,110.1,-22.794,0.171917,624300,0,0,0,0,NA
+4-iodophenol,NA,C6H5IO,cr,RG11,NA,2012-01-07,CGL_Ttr,cal,367.83,-22801.147,47,35.485,110.1,-22.794,0.171917,624300,0,0,0,0,365
+"2-iodobenzoic acid",NA,C7H5IO2,cr,RG11,NA,2012-01-07,CGL_Ttr,cal,-41260.994,-70602.294,52.187,40.17,110.2,-1.828,0.133724,189200,0,0,0,0,435.02
+"3-iodobenzoic acid",NA,C7H5IO2,cr,RG11,NA,2012-01-07,CGL_Ttr,cal,-46041.109,-75382.409,52.187,40.17,114.8,-1.828,0.133724,189200,0,0,0,0,460.3
+"4-iodobenzoic acid",NA,C7H5IO2,cr,RG11,NA,2012-01-07,CGL_Ttr,cal,-45921.606,-75262.906,52.187,40.17,115.5,-1.828,0.133724,189200,0,0,0,0,543.7
+adenine,adenine,C5H5N5,cr,LH06a,NA,2003-02-03,CGL,cal,71860,23160,36.09,34.19,91.1,0.375,0.1134,0,0,0,0,0,1000
+guanine,guanine,C5H5N5O,cr,LH06a,NA,2003-02-03,CGL,cal,11402,-43953,38.29,37.7,100.3,2.49,0.1181,0,0,0,0,0,1000
+cytosine,cytosine,C4H5N3O,cr,LH06a,NA,2003-02-03,CGL,cal,-10021,-52890,33,31.97,74.73,15.28,0.06597,-265000,0,0,0,0,1000
+thymine,thymine,C5H6N2O2,cr,LH06a,NA,2003-02-03,CGL,cal,-63392,-110612,37.05,34.95,86.68,16.2,0.07537,-331000,0,0,0,0,1000
+uracil,uracil,C4H4N2O2,cr,LH06a,NA,2003-02-03,CGL,cal,-61734,-101400,29.74,30.31,70.5,4.175,0.09267,-132000,0,0,0,0,1000
+ribose,ribose,C5H10O5,cr,LH06a,NA,2003-02-03,CGL,cal,-177660,-250294,41.99,44.7,94.42,-7.398,0.1688,157700,0,0,0,0,1000
+deoxyribose,deoxyribose,C5H10O4,cr,LH06a,NA,2006-08-14,CGL,cal,-142153,-207770,41.01,32.52,84.36,128.8,-0.2154,-2849000,0,0,0,0,1000
+adenosine,adenosine,C10H13N5O4,cr,LH06a,NA,2006-08-14,CGL,cal,-48850,-156200,69.22,69.38,173.53,-3.33,0.2396,111100,0,0,0,0,1000
+cytidine,cytidine,C9H13N3O5,cr,LH06a,NA,2006-08-14,CGL,cal,-130731,-232250,66.12,67.15,157.16,11.58,0.1922,-153900,0,0,0,0,1000
+guanosine,guanosine,C10H13N5O5,cr,LH06a,NA,2006-08-14,CGL,cal,-109308,-223313,71.41,72.87,182.73,-1.215,0.2443,111100,0,0,0,0,1000
+thymidine,thymidine,C10H14N2O6,cr,LH06a,NA,2006-08-14,CGL,cal,-184102,-289972,70.14,70.13,169.11,12.5,0.2016,-219900,0,0,0,0,1000
+uridine,uridine,C9H12N2O6,cr,LH06a,NA,2006-08-14,CGL,cal,-182444,-280760,62.87,65.5,152.93,0.4697,0.2189,-20900,0,0,0,0,1000
+deoxyadenosine,deoxyadenosine,C10H13N5O3,cr,LH06a,NA,2006-08-14,CGL,cal,-13343,-113676,78.24,57.21,163.47,132.9,-0.1446,-2896000,0,0,0,0,1000
+deoxycytidine,deoxycytidine,C9H13N3O4,cr,LH06a,NA,2006-08-14,CGL,cal,-95224,-189726,65.14,55,147.1,147.8,-0.192,-3161000,0,0,0,0,1000
+deoxyguanosine,deoxyguanosine,C10H13N5O4,cr,LH06a,NA,2006-08-14,CGL,cal,-73801,-180789,70.43,60.71,172.67,135,-0.1399,-2896000,0,0,0,0,1000
+deoxythymidine,deoxythymidine,C10H14N2O5,cr,LH06a,NA,2006-08-14,CGL,cal,-148595,-247448,69.16,57.96,159.05,148.7,-0.1826,-3227000,0,0,0,0,1000
+deoxyuridine,deoxyuridine,C9H12N2O5,cr,LH06a,NA,2006-08-14,CGL,cal,-146937,-238236,61.89,53.35,142.87,136.7,-0.1653,-3028000,0,0,0,0,1000
+"phosphoric acid",H3PO4,H3PO4,cr,LH06a,NA,2006-08-14,CGL,cal,-268715,-306974,26.41,25.36,52.97,3.447,0.0735,0,0,0,0,0,1000
+"citric acid",NA,C6H8O7,cr,LH06a,NA,2006-08-14,CGL,cal,-296096,-369000,60.25,53.89,124.59,11.25,0.143,0,0,0,0,0,1000
+acetamide,NA,C2H5NO,cr,LH06b,NA,2017-03-08,CGL,cal,-45062,-75100,27.49,21.33,50.96,0.942,0.06582,67400,0,0,0,0,1000
+pyridine,NA,C5H5N,cr,LH06b,NA,2017-03-08,CGL,cal,43991,21544,32.55,27.68,64.4,1.09,0.0892,0,0,0,0,0,1000
+piperidine,NA,C5H11N,cr,LH06b,NA,2017-03-08,CGL,cal,24775,-24849,35.11,32.84,80.71,-13.2,0.1463,215100,0,0,0,0,1000
+H2AMP,H2AMP,C10H14N5O7P,cr,LH06b,NA,2017-03-08,CGL,cal,-260614,-392239,86.78,85.21,214.51,3.81,0.27055,64500,0,0,0,0,1000
+H2CMP,H2CMP,C9H14N3O8P,cr,LH06b,NA,2017-03-08,CGL,cal,-346881,-468291,98.4,82.98,198.14,18.719,0.22311,-200500,0,0,0,0,1000
+ribose-5-phosphate,R5P,C5H11O8P,cr,LH06b,NA,2017-03-08,CGL,cal,-386092,-485719,50.43,60.54,135.4,-0.258,0.19969,111100,0,0,0,0,1000
+"nicotinamide,red",NicotinamideRed,C6H8N2O,cr,LH06b,NA,2017-03-08,CGL,cal,2328,-48489,33.03,31.31,105.26,-28.967,0.18021,581500,0,0,0,0,1000
+"nicotinamide,ox",NicotinamideOx,C6H6N2O,cr,LH06b,NA,2017-03-08,CGL,cal,5201,-34051,40.61,29.95,96.97,-20.16,0.14431,630500,0,0,0,0,1000
+H2NicMPred,NA,C11H17N2O8P,cr,LH06b,NA,2017-03-08,CGL,cal,-326814,-463274,74.59,82.31,0,-25.526,0.33724,646000,0,0,0,0,1000
+[Ala],NA,CH3,cr,LD12,NA,2011-05-25,CGL,cal,-2310.9,-13269.6,11.47,12.72,14.55,-3.052,0.05289,0,0,0,0,0,NA
+[Arg],NA,C4H10N3,cr,LD12,NA,2011-05-25,CGL,cal,28800.2,-27820.3,40.49,39.27,63.93,-3.408,0.14312,0,0,0,0,0,NA
+[Asn],NA,C2H4NO,cr,LD12,NA,2011-05-25,CGL,cal,-40344.2,-67280.1,22.3,21.86,30.51,-1.884,0.07964,0,0,0,0,0,NA
+[Asp],NA,C2H3O2,cr,LD12,NA,2011-05-25,CGL,cal,-88336.5,-111400.6,21.25,20.6,31.82,-1.817,0.07519,0,0,0,0,0,NA
+[Cys],NA,CH3S,cr,LD12,NA,2011-05-25,CGL,cal,4856.6,-5468.5,21.19,22.28,32.61,-7.691,0.1005,0,0,0,0,0,NA
+[Glu],NA,C3H5O2,cr,LD12,NA,2011-05-25,CGL,cal,-88575.5,-120100.4,25.57,25.33,44.62,-1.763,0.09089,0,0,0,0,0,NA
+[Gln],NA,C3H6NO,cr,LD12,NA,2011-05-25,CGL,cal,-40870,-76075.5,27.2,27.51,45.81,-0.551,0.0941,0,0,0,0,0,NA
+[Gly],NA,H,cr,LD12,NA,2011-05-25,CGL,cal,-4101.3,-7170.2,5.33,7.23,-2.46,-5.263,0.0419,0,0,0,0,0,NA
+[His],NA,C4H5N2,cr,LD12,NA,2011-05-25,CGL,cal,36950.3,9729.9,38.05,36.5,69.27,-4.467,0.13738,0,0,0,0,0,NA
+[Ile],NA,C4H9,cr,LD12,NA,2011-05-25,CGL,cal,3238.5,-31262,30.31,28.51,60.04,-1.585,0.10098,0,0,0,0,0,NA
+[Leu],NA,C4H9,cr,LD12,NA,2011-05-25,CGL,cal,867.6,-33365.2,31.21,29.68,65.97,-2.128,0.10667,0,0,0,0,0,NA
+[Lys],NA,C4H10N,cr,LD12,NA,2011-05-25,CGL,cal,3530.1,-40989.5,35.28,33.96,74.11,-5.468,0.13222,0,0,0,0,0,NA
+[Met],NA,C3H7S,cr,LD12,NA,2011-05-25,CGL,cal,8592.3,-16790.2,35.9,30.66,61.81,0.49,0.10117,0,0,0,0,0,NA
+[Phe],NA,C7H7,cr,LD12,NA,2011-05-25,CGL,cal,35659.7,9631.9,31.64,32.03,80.71,-6.716,0.12995,0,0,0,0,0,NA
+[Pro],NA,C3H5,cr,LD12,NA,2011-05-25,CGL,cal,14134.8,-4469.4,19.8,19.68,36.19,-5.196,0.08346,0,0,0,0,0,NA
+[Ser],NA,CH3O,cr,LD12,NA,2011-05-25,CGL,cal,-37045.9,-53895.8,16.24,15.91,19.29,-1.822,0.05946,0,0,0,0,0,NA
+[Thr],NA,C2H5O,cr,LD12,NA,2011-05-25,CGL,cal,-33819.3,-60133.8,17.09,21.22,32.28,-4.861,0.08748,0,0,0,0,0,NA
+[Trp],NA,C9H8N,cr,LD12,NA,2011-05-25,CGL,cal,57696,22031.5,40.58,40.39,111.5,-6.652,0.15779,0,0,0,0,0,NA
+[Tyr],NA,C7H7O,cr,LD12,NA,2011-05-25,CGL,cal,-9206.5,-42519.1,31.74,35.25,79.41,-6.585,0.14034,0,0,0,0,0,NA
+[Val],NA,C3H7,cr,LD12,NA,2011-05-25,CGL,cal,392.9,-26457.9,23.34,23.86,43.66,-1.356,0.08458,0,0,0,0,0,NA
+[hyd-pro],NA,C3H5O,cr,LD12,NA,2011-05-25,CGL,cal,-21371.9,-46988.5,20.78,33.53,46.25,-46.295,0.26769,0,0,0,0,0,NA
+[hyd-lys],NA,C4H10NO,cr,LD12,NA,2011-05-25,CGL,cal,-31979,-83508.6,36.26,47.78,84.21,-46.582,0.31644,0,0,0,0,0,NA
+[AABB],NA,C2H4NO2,cr,LD12,NA,2011-05-25,CGL,cal,-85038.2,-120196,19.24,16.49,45.92,8.824,0.02572,0,0,0,0,0,NA
+[PBB],NA,C2H2NO,cr,LD12,NA,2011-05-25,CGL,cal,-24306.9,-44718,12.89,7.87,40.98,9.367,-0.00501,0,0,0,0,0,NA
+glycylglycine,NA,C4H8N2O3,cr,LD12,NA,2011-09-12,CGL,cal,-116897.7,-178511,43.09,39.2,87.07,8.47,0.10287,0,0,0,0,0,NA
+diglycylglycine,NA,C6H11N3O4,cr,LD12,NA,2011-09-12,CGL,cal,-145506.7,-230807.8,60.67,54.78,120.5,10.503,0.14847,0,0,0,0,0,NA
+alanylglycine,NA,C5H10N2O3,cr,LD12,NA,2011-09-12,CGL,cal,-116634.8,-185640.5,50.91,43.59,101.8,10.234,0.1119,0,0,0,0,0,NA
+leucylglycine,NA,C8H16N2O3,cr,LD12,NA,2011-09-12,CGL,cal,-112356.6,-205688.3,67.16,61.23,153.6,10.263,0.17098,0,0,0,0,0,NA
+4-hydroxyproline,NA,C5H9NO3,cr,LD12,NA,2011-09-12,CGL,cal,-107504.8,-168212.2,40.2,50.02,95.34,-37.476,0.2935,0,0,0,0,0,NA
+5-hydroxylysine,NA,C6H14N2O3,cr,LD12,NA,2011-09-12,CGL,cal,-118092.7,-204732.3,55.66,64.29,132.5,-37.763,0.34226,0,0,0,0,0,NA
+pyrobitumen,NA,C54H42,cr,HRMNS09,NA,2022-02-08,CGL,cal,213538,46139,168.52,NA,596.9,-130.81,0.951,2716000,0,0,0,0,NA