pychnosz 1.1.1__cp310-cp310-win_amd64.whl

pychnosz/data/extdata/OBIGT/organic_aq.csv

@@ -0,0 +1,1104 @@
+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
+CH4,NA,CH4,aq,PS01,NA,2000-10-04,HKF,cal,-8140,-20930,21,60.23,36,17.69,-15.3,-67.88,11.47,40.87,6.45,-0.4,0
+ethane,NA,C2H6,aq,SH90,NA,1987-08-31,HKF,cal,-3886,-24650,26.81,88.3,51.3,8.634,13.3011,0.5205,-3.3288,54.1755,14.9521,-0.406,0
+propane,NA,C3H8,aq,SH90,NA,1987-08-31,HKF,cal,-1963,-30490,33.37,110.6,67,10.7625,18.4948,-1.5133,-3.5435,66.3294,19.4946,-0.5053,0
+butane,NA,C4H10,aq,SH90,NA,1993-01-15,HKF,cal,36,-36230,40.02,133.9,82.8,12.8905,23.696,-3.5683,-3.7585,79.0569,24.2408,-0.6061,0
+pentane,NA,C5H12,aq,SH90,NA,1993-01-15,HKF,cal,2130,-41560,47.5,153,98.6,15.0143,28.8771,-5.5949,-3.9727,89.207,28.1315,-0.7193,0
+hexane,NA,C6H14,aq,PS01,NA,2000-10-04,HKF,cal,4600,-47490,52.9,157.74,114,45.65,-4.78,-124.04,2.87,108.27,22.94,-0.47,0
+heptane,NA,C7H16,aq,SH90,NA,1993-01-15,HKF,cal,6470,-52950,60,196.4,130.2,19.2745,39.281,-9.6879,-4.4028,112.898,36.9721,-0.9086,0
+octane,NA,C8H18,aq,SH90,NA,1993-01-15,HKF,cal,8580,-59410,63.8,217.6,146,21.4171,44.5126,-11.7437,-4.6191,124.7924,41.2905,-0.9662,0
+ethylene,ethene,C2H4,aq,PS01,NA,2000-10-04,HKF,cal,19530,8610,28.6,66.92,46,17.69,-5.5,-53.78,3.59,43.98,12.91,-0.31,0
+propene,NA,C3H6,aq,SH90,NA,1987-09-04,HKF,cal,17910,-290,36.7,83.7,61.3,9.9655,16.5518,-0.7564,-3.4632,50.0997,14.0151,-0.5558,0
+butene,NA,C4H8,aq,SH90,NA,1987-09-04,HKF,cal,20310,-5635,43.4,104.9,77.1,12.0932,21.7476,-2.7991,-3.6779,61.5894,18.3335,-0.6572,0
+pentene,NA,C5H10,aq,SH90,NA,1987-09-04,HKF,cal,22470,-11200,50.1,126.1,92.9,14.221,26.9431,-4.8413,-3.8927,73.0791,22.652,-0.7587,0
+hexene,NA,C6H12,aq,SH90,NA,1987-09-04,HKF,cal,24370,-17025,56.8,147.3,108.7,16.3488,32.1387,-6.8838,-4.1075,84.5689,26.9704,-0.8602,0
+heptene,NA,C7H14,aq,SH90,NA,1987-09-04,HKF,cal,26450,-22670,63.5,168.5,124.5,18.4766,37.3342,-8.926,-4.3223,96.0586,31.2889,-0.9616,0
+octene,NA,C8H16,aq,SH90,NA,1987-09-04,HKF,cal,28720,-28120,70.2,189.7,140.3,20.6044,42.5297,-10.9682,-4.5371,107.5483,35.6073,-1.0631,0
+ethyne,NA,C2H2,aq,SH90,NA,1987-08-31,HKF,cal,51890,50700,30,53,49.3,8.3577,12.6272,0.7833,-3.3009,33.0423,7.7615,-0.4543,0
+1-propyne,NA,C3H4,aq,SH90,NA,1987-09-04,HKF,cal,47880,38970,36.7,74.2,65.1,10.4855,17.8227,-1.2588,-3.5157,44.5321,12.0799,-0.5558,0
+1-butyne,NA,C4H6,aq,SH90,NA,1987-09-04,HKF,cal,50030,33400,43.4,95.4,80.9,12.6132,23.0185,-3.3011,-3.7305,56.0218,16.3984,-0.6572,0
+1-pentyne,NA,C5H8,aq,SH90,NA,1987-09-04,HKF,cal,52160,27800,50.1,116.6,96.7,14.741,28.214,-5.3433,-3.9453,67.5117,20.7168,-0.7587,0
+1-hexyne,NA,C6H10,aq,SH90,NA,1987-09-04,HKF,cal,54420,22340,56.8,137.8,112.5,16.8688,33.4096,-7.3857,-4.1601,79.0012,25.0353,-0.8602,0
+1-heptyne,NA,C7H12,aq,SH90,NA,1987-09-04,HKF,cal,56730,16980,63.7,159,128.3,18.9956,38.6015,-9.4245,-4.3747,90.4632,29.3537,-0.9647,0
+1-octyne,NA,C8H14,aq,SH90,NA,1987-09-04,HKF,cal,58860,11330,70.2,180.2,144.1,21.1244,43.8006,-11.4705,-4.5896,101.9808,33.6721,-1.0631,0
+toluene,NA,C6H5CH3,aq,SH90,NA,1987-09-04,HKF,cal,30260,3280,43.9,102.8,97.71,15.0259,21.9153,12.1349,-3.6849,93.924,2.8953,-0.3248,0
+ethylbenzene,NA,C6H5C2H5,aq,SH90,NA,1987-09-04,HKF,cal,32440,-2500,49.8,120.5,113.8,17.1974,26.2574,12.4885,-3.8644,108.3695,4.0918,-0.4142,0
+n-propylbenzene,NA,C6H5C3H7,aq,SH90,NA,1987-08-31,HKF,cal,34170,-8630,56.1,144.8,129.6,19.3272,30.5152,12.8372,-4.0404,128.4523,5.7345,-0.5096,0
+n-butylbenzene,NA,C6H5C4H9,aq,SH90,NA,1987-08-31,HKF,cal,36110,-14430,62.8,166,145.4,21.455,34.7658,13.1931,-4.2162,145.8054,7.1676,-0.611,0
+n-pentylbenzene,NA,C6H5C5H11,aq,SH90,NA,1987-09-02,HKF,cal,38210,-19750,69.5,187.2,161.2,23.5828,39.0164,13.549,-4.3918,163.1584,8.6007,-0.7125,0
+n-hexylbenzene,NA,C6H5C6H13,aq,SH90,NA,1987-09-02,HKF,cal,40390,-25590,76.2,208.4,177,25.7106,43.2732,13.8894,-4.5678,180.5115,10.0338,-0.814,0
+n-heptylbenzene,NA,C6H5C7H15,aq,SH90,NA,1987-09-02,HKF,cal,42640,-31090,82.9,229.6,192.8,27.8384,47.5238,14.2453,-4.7435,197.8642,11.467,-0.9154,0
+n-octylbenzene,NA,C6H5C8H17,aq,SH90,NA,1987-09-02,HKF,cal,44690,-36760,89.6,250.8,208.6,29.9662,51.7744,14.6016,-4.9193,215.2173,12.9001,-1.0169,0
+methanol,NA,CH3OH,aq,PS01,NA,2000-10-04,HKF,cal,-42020,-58880,31.8,37.76,38.2,8.37,4.06,-0.24,-1.43,34.42,0.96,-0.15,0
+ethanol,NA,C2H5OH,aq,PS01,NA,2000-10-04,HKF,cal,-43240,-68770,35.3,62.86,55.1,11.71,6.21,5.98,-3.35,58.8,1.67,-0.12,0
+propanol,1-propanol,C3H7OH,aq,PS01,NA,2000-10-04,HKF,cal,-41130,-74750,40.8,84.85,70.7,14.58,9.08,12.19,-5.5,74.33,3.35,-0.2,0
+butanol,1-butanol,C4H9OH,aq,SH90,NA,1987-09-02,HKF,cal,-38840,-80320,46.9,104.4,86.6,13.4902,17.94,14.1816,-3.5205,94.8858,3.0034,-0.3702,0
+pentanol,1-pentanol,C5H11OH,aq,SH90,NA,1987-09-02,HKF,cal,-38470,-87730,53.4,125.2,102.68,15.6573,22.623,13.6464,-3.7141,111.9216,4.4095,-0.4687,0
+hexanol,NA,C6H13OH,aq,SH90,SLOP16.7,1998-06-02,HKF,cal,-35490,-92690,59.3,144.4,118.65,17.8125,27.4861,12.591,-3.9152,127.661,5.7074,-0.558,0
+heptanol,NA,C7H15OH,aq,SH90,SLOP16.7,1998-06-02,HKF,cal,-31990,-97270,64.7,174.2,133.43,19.8073,31.4734,12.9195,-4.08,152.6139,7.7219,-0.6398,0
+octanol,NA,C8H17OH,aq,SH90,SLOP16.7,1987-09-02,HKF,cal,-30250,-103060,72.1,195,149.2,21.9274,35.7067,13.2792,-4.255,169.5242,9.128,-0.7519,0
+acetone,NA,C3H6O,aq,SH90,NA,1987-09-02,HKF,cal,-38500,-61720,44.4,57.7,66.92,10.81,13.4912,11.435,-3.3366,54.9496,-0.1534,-0.3324,0
+butanone,2-butanone,C4H8O,aq,SH90,NA,1987-09-02,HKF,cal,-36730,-67880,50.3,80.4,82.52,12.9145,17.6967,11.7839,-3.5105,73.7083,1.381,-0.4217,0
+2-pentanone,NA,C5H10O,aq,SH90,NA,1987-09-02,HKF,cal,-34390,-73460,56.3,101.6,98,15.0021,21.8653,12.1372,-3.6828,91.1588,2.8142,-0.5126,0
+2-hexanone,NA,C6H12O,aq,SH90,NA,1987-09-02,HKF,cal,-32480,-79220,63.4,122.8,113.7,17.1141,26.0886,12.4806,-3.8574,108.456,4.2473,-0.6201,0
+2-heptanone,NA,C7H14O,aq,SH90,NA,1987-09-02,HKF,cal,-30430,-84890,70.1,144,129.5,19.2419,30.3392,12.8366,-4.0331,125.8091,5.6804,-0.7216,0
+2-octanone,NA,C8H16O,aq,SH90,NA,1987-09-02,HKF,cal,-28380,-90560,76.8,165.2,145.3,21.3697,34.596,13.1769,-4.2091,143.162,7.1135,-0.8231,0
+"a-aminobutyric acid",NA,C4H9NO2,aq,SH90,NA,1987-09-04,HKF,cal,-87120,-138180,46.7,53.1,76.5,12.1092,16.0862,11.6529,-3.4439,50.6605,-0.4643,-0.3672,0
+ethylacetate,NA,CH3COOCH2CH3,aq,Sho93,NA,1993-03-18,HKF,cal,-79300,-116840,53.4,94.8,88.8,13.8375,24.6396,-1.0033,-3.7975,83.6983,4.4052,-0.2334,0
+acetamide,NA,CH3CONH2,aq,Sho93,NA,2019-05-29,HKF,cal,-50860,-77290,39.5,38.2,55.824,9.2939,14.3387,1.3439,-3.3717,37.6126,-1.1867,-0.3255,0
+Pb(Ac)+,NA,PbCH3COO+,aq,SK93,NA,1991-02-16,HKF,cal,-97250,-115880,36,71.4,32.1,6.1543,7.2429,2.9082,-3.0783,48.0824,11.5161,0.0057,1
+Pb(Ac)2,NA,Pb(CH3COO)2,aq,SK93,NA,1991-02-16,HKF,cal,-186890,-229460,69.8,165,85.2,13.409,24.9584,-4.057,-3.8107,102.6053,30.5811,-0.03,2
+Ca(Ac)+,NA,CaCH3COO+,aq,SK93,NA,1993-04-05,HKF,cal,-221660,-245620,12.5,83.1,29.3,5.9002,6.6232,3.1505,-3.0527,58.1976,13.8857,0.3636,1
+Mg(Ac)+,NA,MgCH3COO+,aq,SK93,NA,1993-03-17,HKF,cal,-198520,-229480,-13.1,88,25.4,5.4981,5.6424,3.5341,-3.0122,64.6297,14.8894,0.7483,1
+Li(Ac),NA,LiCH3COO,aq,SK93,NA,1992-08-17,HKF,cal,-158610,-184240,19.5,86.7,48.5,8.388,12.6976,0.7639,-3.3038,56.6767,14.6175,-0.03,0
+Na(Ac),NA,NaCH3COO,aq,SK93,NA,1992-08-17,HKF,cal,-150720,-173540,34.2,75.1,48.2,8.3514,12.6125,0.7884,-3.3003,49.8989,12.2617,-0.03,0
+K(Ac),NA,KCH3COO,aq,SK93,NA,1992-08-17,HKF,cal,-155420,-175220,47.6,59.2,59.5,9.902,16.3937,-0.6874,-3.4566,40.5631,9.0167,-0.03,0
+Sr(Ac)+,NA,SrCH3COO+,aq,SK93,NA,1992-08-17,HKF,cal,-224510,-247220,20,77.4,30.1,5.9602,6.7718,3.0884,-3.0588,53.8109,12.7307,0.2482,1
+Ba(Ac)+,NA,BaCH3COO+,aq,SK93,NA,1992-08-17,HKF,cal,-223650,-242850,33.5,72.3,35.4,6.6253,8.3926,2.4574,-3.1259,48.9806,11.6995,0.0459,1
+Mn(Ac)+,NA,MnCH3COO+,aq,SK93,NA,1992-08-17,HKF,cal,-144430,-169560,6.3,90.8,30.4,6.0776,7.057,2.9786,-3.0706,63.5668,15.4577,0.4555,1
+Mn(Ac)2,NA,Mn(CH3COO)2,aq,SK93,NA,1992-09-10,HKF,cal,-233850,-287670,24.2,202.8,83.3,13.1542,24.3405,-3.8236,-3.7851,124.7315,38.2716,-0.03,2
+Co(Ac)+,NA,CoCH3COO+,aq,SK93,NA,1992-08-17,HKF,cal,-103260,-132080,-6.5,82.5,22.3,5.0294,4.4992,3.9806,-2.9649,60.4543,13.7619,0.6472,1
+Ni(Ac)+,NA,NiCH3COO+,aq,SK93,SLOP16.1,2015-09-00,HKF,cal,-101100,-131500,-11.7,73.7,17.1,4.3556,2.8512,4.6343,-2.8968,56.0621,11.9745,0.7287,1
+Cu(Ac)+,NA,CuCH3COO+,aq,SK93,NA,1992-08-19,HKF,cal,-75640,-103120,-1.3,87.2,22,4.9722,4.362,4.029,-2.9592,62.495,14.7244,0.5681,1
+Cu(Ac)2,NA,Cu(CH3COO)2,aq,SK93,NA,1992-08-19,HKF,cal,-165820,-222690,14.2,195.8,74,11.8801,21.2264,-2.5925,-3.6564,120.615,36.8408,-0.03,2
+Cd(Ac)+,NA,CdCH3COO+,aq,SK93,SLOP16.1,2015-09-00,HKF,cal,-109500,-135900,6.6,92.1,32.1,6.3043,7.6112,2.7593,-3.0935,64.3035,15.7327,0.4496,1
+Cd(Ac)2,NA,Cd(CH3COO)2,aq,SK93,SLOP16.1,2015-09-00,HKF,cal,-199400,-254600,24.6,205.4,85.2,13.409,24.9584,-4.057,-3.8107,126.2752,38.8081,-0.03,2
+Hg(Ac)+,NA,HgCH3COO+,aq,SK93,NA,1992-08-17,HKF,cal,-54760,-79390,18.5,105,27.6,5.6341,5.9787,3.3935,-3.0261,70.1764,18.3452,0.2712,1
+Hg(Ac)2,NA,Hg(CH3COO)2,aq,SK93,NA,1992-08-17,HKF,cal,-146580,-198780,40.1,230.4,80.2,12.7295,23.3004,-3.408,-3.7421,140.9402,43.9053,-0.03,2
+Tl(Ac),NA,TlCH3COO,aq,SK93,NA,1992-08-17,HKF,cal,-95860,-113350,55.2,45.3,69.7,11.2955,19.8003,-2.0347,-3.5974,32.4138,6.1843,-0.03,0
+Bi(Ac)+2,NA,BiCH3COO+2,aq,SK93,NA,1992-09-26,HKF,cal,-67750,-96420,-15.2,153.5,21.7,5.169,4.8386,3.8508,-2.9789,107.9465,28.2236,1.286,2
+Bi(Ac)2+,NA,Bi(CH3COO)2+,aq,SK93,NA,1992-09-26,HKF,cal,-157070,-212380,9.6,327.3,73.6,11.976,21.4619,-2.6877,-3.6661,201.695,63.6303,0.4046,1
+Eu(Ac)+2,NA,EuCH3COO+2,aq,SK93,SLOP16.1,2015-09-00,HKF,cal,-229400,-264300,-31.1,63,3.4,2.75,-1.0666,6.169,-2.7348,57.1309,9.7898,1.5269,2
+La(Ac)+2,NA,LaCH3COO+2,aq,SK93,SLOP16.1,2015-09-00,HKF,cal,-256000,-289000,-29.6,61.6,6.4,3.1548,-0.0804,5.7863,-2.7756,56.153,9.5148,1.5067,2
+La(Ac)2+,NA,La(CH3COO)2+,aq,SK93,SLOP16.1,2015-09-00,HKF,cal,-346000,-408000,-10.1,148.1,56.5,9.7487,16.0216,-0.5464,-3.4412,99.3969,27.1273,0.7003,1
+Nd(Ac)+2,NA,NdCH3COO+2,aq,SK93,NA,1992-08-17,HKF,cal,-252510,-285470,-26.1,48.1,1.4,2.4521,-1.7961,6.4594,-2.7046,47.7869,6.7648,1.4574,2
+Nd(Ac)2+,NA,Nd(CH3COO)2+,aq,SK93,NA,1992-08-17,HKF,cal,-343330,-404110,-5.3,121.7,51,8.9606,14.099,0.2066,-3.3618,83.3168,21.7619,0.6305,1
+Sm(Ac)+2,NA,SmCH3COO+2,aq,SK93,SLOP16.1,2015-09-00,HKF,cal,-251000,-285000,-27.8,47.9,2.7,2.6264,-1.3667,6.2827,-2.7224,47.8346,6.719,1.4769,2
+Sm(Ac)2+,NA,Sm(CH3COO)2+,aq,SK93,SLOP16.1,2015-09-00,HKF,cal,-342000,-404000,-7.6,121.3,52.4,9.159,14.5839,0.0138,-3.3818,83.3717,21.6725,0.6644,1
+Yb(Ac)+2,NA,YbCH3COO+2,aq,SK93,NA,1992-08-17,HKF,cal,-244760,-280040,-36.6,63.4,-0.1,2.2906,-2.1905,6.6154,-2.6883,58.1718,9.8814,1.6113,2
+Yb(Ac)2+,NA,Yb(CH3COO)2+,aq,SK93,NA,1992-08-17,HKF,cal,-335520,-399750,-19.6,151.6,49.3,8.7953,13.6959,0.3628,-3.3451,102.7868,27.8427,0.8449,1
+U(Ac)+2,NA,UCH3COO+2,aq,SK93,SLOP16.1,2015-09-00,HKF,cal,-205470,-235490,-21.3,144.6,19.3,4.8662,4.1031,4.1308,-2.9485,103.6659,26.4274,1.3823,2
+U(Ac)2+,NA,U(CH3COO)2+,aq,SK93,SLOP16.1,2015-09-00,HKF,cal,-296370,-353710,1.3,310.1,70.9,11.6455,20.6554,-2.3718,-3.6328,192.7896,60.1258,0.5324,1
+U(Ac)3,NA,U(CH3COO)3,aq,SK93,SLOP16.1,2015-09-00,HKF,cal,-386530,-473050,17.7,496,128.4,19.329,39.4128,-9.7374,-4.4082,296.5739,97.9996,-0.03,0
+UO2(Ac)+,NA,UO2CH3COO+,aq,SK93,SLOP16.1,2015-09-00,HKF,cal,-320080,-363540,-1.7,123,55.8,9.599,15.6588,-0.4099,-3.4262,83.5297,22.0118,0.5756,1
+UO2(Ac)2,NA,UO2(CH3COO)2,aq,SK93,SLOP16.1,2015-09-00,HKF,cal,-411370,-484290,13.7,265.6,111.7,17.0325,33.8044,-7.5309,-4.1764,161.5228,51.0592,-0.03,0
+UO2(Ac)3-,NA,UO2(CH3COO)3-,aq,SK93,SLOP16.1,2015-09-00,HKF,cal,-501830,-607460,18.3,438,173.8,26.0101,55.7294,-16.1571,-5.0828,275.3211,86.1855,1.3526,-1
+Li(Ac)2-,NA,Li(CH3COO)2-,aq,SK93,NA,1992-09-10,HKF,cal,-246810,-304670,25.5,192.5,103.5,16.3412,32.1211,-6.8785,-4.1068,130.4373,36.181,1.2422,-1
+Na(Ac)2-,NA,Na(CH3COO)2-,aq,SK93,NA,1992-09-10,HKF,cal,-238470,-292400,44,170,103.2,16.2062,31.7884,-6.7416,-4.093,114.6437,31.5846,0.9633,-1
+K(Ac)2-,NA,K(CH3COO)2-,aq,SK93,NA,1992-09-10,HKF,cal,-242990,-292900,60.7,138.9,115.8,17.8481,35.7984,-8.3193,-4.2588,94.0916,25.2533,0.7097,-1
+Mg(Ac)2,NA,Mg(CH3COO)2,aq,SK93,SLOP16.1,1998-06-02,HKF,cal,-287830,-349327,-1.2,197.3,77.8,12.3982,22.4898,-3.0853,-3.7086,121.5413,37.1627,-0.03,0
+Ca(Ac)2,NA,Ca(CH3COO)2,aq,SK93,SLOP16.1,1998-06-02,HKF,cal,-310570,-363720,32.3,187.7,82.1,12.9911,23.9379,-3.6556,-3.7685,115.9068,35.2043,-0.03,0
+Sr(Ac)2,NA,Sr(CH3COO)2,aq,SK93,NA,1992-09-10,HKF,cal,-313610,-363740,42.2,176.7,82.9,13.1015,24.2102,-3.7685,-3.7797,109.4234,32.9508,-0.03,0
+Ba(Ac)2,NA,Ba(CH3COO)2,aq,SK93,NA,1992-09-10,HKF,cal,-312620,-358010,59.7,166.8,88.9,13.9186,26.2066,-4.5556,-3.8623,103.6344,30.9388,-0.03,0
+Mn(Ac)3-,NA,Mn(CH3COO)3-,aq,SK93,NA,1992-09-10,HKF,cal,-322580,-408280,31.5,331.9,142.3,21.6217,45.0124,-11.9409,-4.6397,211.3036,64.5717,1.1536,-1
+Co(Ac)2,NA,Co(CH3COO)2,aq,SK93,NA,1992-09-10,HKF,cal,-192770,-251460,7.5,186.5,74.2,11.9141,21.312,-2.6321,-3.6599,115.2121,34.9629,-0.03,0
+Co(Ac)3-,NA,Co(CH3COO)3-,aq,SK93,NA,1992-09-10,HKF,cal,-281890,-373730,10.4,304.4,132.2,20.3474,41.8989,-10.7127,-4.511,198.142,58.9793,1.4714,-1
+Ni(Ac)2,NA,Ni(CH3COO)2,aq,SK93,SLOP16.1,2015-09-00,HKF,cal,-190600,-251300,0.7,169.4,68.5,11.1327,19.4031,-1.8801,-3.581,105.1782,31.4753,-0.03,0
+Ni(Ac)3-,NA,Ni(CH3COO)3-,aq,SK93,SLOP16.1,2015-09-00,HKF,cal,-279700,-374100,1.9,275.5,125.8,19.5212,39.8827,-9.9226,-4.4277,182.3942,53.0847,1.603,-1
+Cu(Ac)3-,NA,Cu(CH3COO)3-,aq,SK93,NA,1992-09-10,HKF,cal,-255810,-345320,18.99,320,131.9,20.2654,41.7019,-10.6422,-4.5029,206.07,62.1534,1.3408,-1
+Cd(Ac)3-,NA,Cd(CH3COO)3-,aq,SK93,SLOP16.1,2015-09-00,HKF,cal,-289000,-376100,31.9,336.3,144.3,21.9033,45.7036,-12.2199,-4.6683,213.8505,65.4786,1.1469,-1
+Hg(Ac)3-,NA,Hg(CH3COO)3-,aq,SK93,NA,1992-09-10,HKF,cal,-239020,-321900,51.4,378.6,138.8,21.0462,43.6061,-11.3861,-4.5816,235.9096,74.0939,0.8508,-1
+Pb(Ac)3-,NA,Pb(CH3COO)3-,aq,SK93,NA,1993-04-08,HKF,cal,-277750,-348760,88.6,268.1,144.3,21.6128,44.9921,-11.9361,-4.6389,165.9232,51.5732,0.2871,-1
+Tl(Ac)2-,NA,Tl(CH3COO)2-,aq,SK93,NA,1992-09-20,HKF,cal,-183600,-230620,70.3,111.7,127.1,19.3516,39.4721,-9.7684,-4.4107,76.8519,19.7269,0.5643,-1
+Bi(Ac)3,NA,Bi(CH3COO)3,aq,SK93,NA,1992-09-26,HKF,cal,-245540,-329240,28.6,525.1,131.5,19.7454,40.4309,-10.1406,-4.4503,313.616,103.923,-0.03,0
+Eu(Ac)2+,NA,Eu(CH3COO)2+,aq,SK93,SLOP16.1,2015-09-00,HKF,cal,-320500,-383700,-12,150.7,53.3,9.3029,14.9307,-0.1123,-3.3961,101.2917,27.6639,0.7384,1
+Eu(Ac)3,NA,Eu(CH3COO)3,aq,SK93,SLOP16.1,2015-09-00,HKF,cal,-410700,-504400,0.2,226.6,108.8,16.6413,32.8512,-7.1605,-4.137,138.7162,43.1323,-0.03,0
+La(Ac)3,NA,La(CH3COO)3,aq,SK93,SLOP16.1,2015-09-00,HKF,cal,-436000,-528000,2.8,222.2,112.5,17.1523,34.102,-7.6583,-4.1887,136.1072,42.2254,-0.03,0
+Nd(Ac)3,NA,Nd(CH3COO)3,aq,SK93,NA,1992-09-10,HKF,cal,-433560,-524090,9.1,177.7,106.3,16.3006,32.0216,-6.8393,-4.1027,110.0156,33.1567,-0.03,0
+Sm(Ac)3,NA,Sm(CH3COO)3,aq,SK93,SLOP16.1,2015-09-00,HKF,cal,-433000,-524000,6,176.9,107.8,16.5088,32.5307,-7.0412,-4.1237,109.5807,33.0056,-0.03,0
+Yb(Ac)3,NA,Yb(CH3COO)3,aq,SK93,NA,1992-09-10,HKF,cal,-425590,-520890,-9.7,228.1,104.4,16.0356,31.3743,-6.5843,-4.0759,139.5859,43.4346,-0.03,0
+Rb(Ac),NA,RbCH3COO,aq,SK93,NA,1992-08-19,HKF,cal,-156110,-174950,53.7,48,65.3,10.6948,18.3352,-1.4623,-3.5369,33.9961,6.7343,-0.03,0
+Rb(Ac)2-,NA,Rb(CH3COO)2-,aq,SK93,NA,1992-09-10,HKF,cal,-244000,-292490,68.3,117,122.2,18.6924,37.8608,-9.1318,-4.3441,80.2139,20.8,0.5941,-1
+Cs(Ac),NA,CsCH3COO,aq,SK93,NA,1992-08-19,HKF,cal,-158010,-176320,57.5,40.6,73.3,11.7865,20.9974,-2.502,-3.6469,29.6579,5.2264,-0.03,0
+Cs(Ac)2-,NA,Cs(CH3COO)2-,aq,SK93,NA,1992-09-10,HKF,cal,-245900,-293570,73.2,102.6,131.1,19.8839,40.767,-10.2671,-4.4642,71.0739,17.858,0.5208,-1
+NH4(Ac),NA,NH4CH3COO,aq,SK93,NA,1992-09-10,HKF,cal,-107550,-147230,50.7,90.1,69.6,11.2849,19.7719,-2.0187,-3.5963,58.7075,15.3233,-0.03,0
+NH4(Ac)2-,NA,NH4(CH3COO)2-,aq,SK93,NA,1992-09-10,HKF,cal,-195640,-265200,64.7,199.3,127,19.3685,39.509,-9.7736,-4.4122,128.9386,37.5581,0.6495,-1
+Be(Ac)+,NA,BeCH3COO+,aq,SK93,NA,1993-03-11,HKF,cal,-174020,-213040,-45.6,97.1,21.1,5.0795,4.6238,3.9264,-2.97,74.547,16.741,1.2465,1
+Be(Ac)2,NA,Be(CH3COO)2,aq,SK93,NA,1993-03-11,HKF,cal,-263740,-336230,-43.8,215.1,73,11.7442,20.8961,-2.4661,-3.6427,131.9355,40.7754,-0.03,0
+Ra(Ac)+,NA,RaCH3COO+,aq,SK93,NA,1993-03-11,HKF,cal,-223900,-239380,48,67.6,37.6,6.8554,8.9566,2.2315,-3.1492,44.1726,10.737,-0.1754,1
+Ra(Ac)2,NA,Ra(CH3COO)2,aq,SK93,NA,1993-03-11,HKF,cal,-312940,-353260,78.8,157.6,91.4,14.2584,27.0324,-4.8725,-3.8964,98.2315,29.0609,-0.03,0
+Sc(Ac)+2,NA,ScCH3COO+2,aq,SK93,NA,1992-09-10,HKF,cal,-233010,-268100,-42.4,65.7,2.8,2.7175,-1.1437,6.1937,-2.7316,60.3195,10.3398,1.7013,2
+Sc(Ac)2+,NA,Sc(CH3COO)2+,aq,SK93,NA,1992-09-10,HKF,cal,-324640,-389320,-27.5,156,52.5,9.2794,14.8737,-0.0899,-3.3938,106.5183,28.737,0.9706,1
+Sc(Ac)3,NA,Sc(CH3COO)3,aq,SK93,NA,1992-09-10,HKF,cal,-415370,-511840,-20,235.6,108,16.5277,32.5748,-7.0539,-4.1255,143.9346,44.946,-0.03,0
+Pr(Ac)+2,NA,PrCH3COO+2,aq,SK93,NA,1992-09-10,HKF,cal,-254570,-287880,-26.8,38,2.5,2.6078,-1.4116,6.2996,-2.7205,41.9424,4.7024,1.4671,2
+Pr(Ac)2+,NA,Pr(CH3COO)2+,aq,SK93,NA,1992-09-10,HKF,cal,-345500,-406710,-6.2,102,52.3,9.1362,14.525,0.0441,-3.3794,71.8931,17.7378,0.6472,1
+Pr(Ac)3,NA,Pr(CH3COO)3,aq,SK93,NA,1992-09-10,HKF,cal,-435690,-526750,7.8,144.3,107.7,16.4898,32.4806,-7.0127,-4.1216,90.447,26.3552,-0.03,0
+Ce(Ac)+2,NA,CeCH3COO+2,aq,SK93,SLOP16.1,2015-09-00,HKF,cal,-254000,-286000,-25.4,58.5,5.1,2.9487,-0.5825,5.9809,-2.7548,53.6757,8.8731,1.4382,2
+Ce(Ac)2+,NA,Ce(CH3COO)2+,aq,SK93,SLOP16.1,2015-09-00,HKF,cal,-345000,-405000,-4.3,141.9,55.1,9.5157,15.4527,-0.3219,-3.4177,95.0022,25.8754,0.6143,1
+Ce(Ac)3,NA,Ce(CH3COO)3,aq,SK93,SLOP16.1,2015-09-00,HKF,cal,-435000,-525000,10.3,211.8,110.9,16.9252,33.5426,-7.4282,-4.1656,130.0191,40.1094,-0.03,0
+Gd(Ac)+2,NA,GdCH3COO+2,aq,SK93,NA,1992-09-10,HKF,cal,-250490,-283100,-25.7,64.5,4.4,2.8605,-0.7945,6.0567,-2.7461,57.3241,10.1106,1.4477,2
+Gd(Ac)2+,NA,Gd(CH3COO)2+,aq,SK93,NA,1992-09-10,HKF,cal,-341350,-401740,-4.7,153.8,54.4,9.4165,15.2134,-0.2342,-3.4078,102.023,28.2899,0.6223,1
+Gd(Ac)3,NA,Gd(CH3COO)3,aq,SK93,NA,1992-09-10,HKF,cal,-431490,-521580,9.8,231.8,110,16.8116,33.2662,-7.3215,-4.1541,141.7603,44.1903,-0.03,0
+Tb(Ac)+2,NA,TbCH3COO+2,aq,SK93,NA,1992-09-10,HKF,cal,-251390,-286400,-32.5,54.2,4.7,2.9247,-0.6382,5.9963,-2.7525,52.1779,8.0023,1.5475,2
+Tb(Ac)2+,NA,Tb(CH3COO)2+,aq,SK93,NA,1992-09-10,HKF,cal,-342250,-405780,-14,133.6,54.6,9.4965,15.4094,-0.3132,-3.4159,91.4417,24.1763,0.7584,1
+Tb(Ac)3,NA,Tb(CH3COO)3,aq,SK93,NA,1992-09-10,HKF,cal,-432390,-526470,-2.3,197.7,110.3,16.8495,33.3603,-7.3624,-4.158,121.7569,37.2376,-0.03,0
+Dy(Ac)+2,NA,DyCH3COO+2,aq,SK93,SLOP16.1,2015-09-00,HKF,cal,-250500,-286100,-34.2,74,4.1,2.8591,-0.797,6.0561,-2.746,64.072,12.0356,1.579,2
+Dy(Ac)2+,NA,Dy(CH3COO)2+,aq,SK93,SLOP16.1,2015-09-00,HKF,cal,-341400,-406000,-16.3,172.2,54,9.4257,15.233,-0.2363,-3.4086,114.4678,32.0457,0.8002,1
+Dy(Ac)3,NA,Dy(CH3COO)3,aq,SK93,SLOP16.1,2015-09-00,HKF,cal,-431500,-526600,-5.3,263,109.6,16.7548,33.1279,-7.2677,-4.1484,160.0243,50.5384,-0.03,0
+Ho(Ac)+2,NA,HoCH3COO+2,aq,SK93,SLOP16.1,2015-09-00,HKF,cal,-253300,-288500,-32.9,70.4,3.1,2.7148,-1.1553,6.2089,-2.7311,61.7679,11.3023,1.5579,2
+Ho(Ac)2+,NA,Ho(CH3COO)2+,aq,SK93,SLOP16.1,2015-09-00,HKF,cal,-344100,-408000,-14.6,165.2,52.9,9.2621,14.8317,-0.0744,-3.392,110.0599,30.6149,0.7686,1
+Ho(Ac)3,NA,Ho(CH3COO)3,aq,SK93,SLOP16.1,2015-09-00,HKF,cal,-434300,-528800,-3.1,251.1,108.4,16.5845,32.713,-7.107,-4.1313,153.0665,48.1201,-0.03,0
+Er(Ac)+2,NA,ErCH3COO+2,aq,SK93,NA,1992-09-11,HKF,cal,-251770,-288520,-38.6,68.1,1.5,2.5305,-1.6022,6.3787,-2.7127,61.2455,10.8439,1.6444,2
+Er(Ac)2+,NA,Er(CH3COO)2+,aq,SK93,NA,1992-09-11,HKF,cal,-342620,-408540,-22.3,160.8,51.2,9.0662,14.3528,0.1146,-3.3722,108.6293,29.7206,0.8926,1
+Er(Ac)3,NA,Er(CH3COO)3,aq,SK93,NA,1992-09-11,HKF,cal,-432750,-529992,-13.2,243.7,106.4,16.3195,32.0657,-6.852,-4.1045,148.7181,46.6086,-0.03,0
+Tm(Ac)+2,NA,TmCH3COO+2,aq,SK93,NA,1992-09-11,HKF,cal,-251770,-288500,-38.3,68.1,1.5,2.5268,-1.6112,6.3814,-2.7123,61.1431,10.8439,1.6332,2
+Tm(Ac)2+,NA,Tm(CH3COO)2+,aq,SK93,NA,1992-09-11,HKF,cal,-342620,-408490,-21.9,160.8,51.2,9.0621,14.3448,0.1131,-3.3719,108.5166,29.7206,0.8803,1
+Tm(Ac)3,NA,Tm(CH3COO)3,aq,SK93,NA,1992-09-11,HKF,cal,-432750,-529900,-12.7,243.7,106.4,16.3195,32.0657,-6.852,-4.1045,148.7181,46.6086,-0.03,0
+Lu(Ac)+2,NA,LuCH3COO+2,aq,SK93,NA,1992-09-10,HKF,cal,-251290,-288534,-45.4,73.3,-0.7,2.2608,-2.2622,6.6412,-2.6854,65.2386,11.8981,1.7486,2
+Lu(Ac)2+,NA,Lu(CH3COO)2+,aq,SK93,NA,1992-09-10,HKF,cal,-342150,-409310,-31.6,170.9,48.7,8.7721,13.6382,0.3879,-3.3427,115.7906,31.7774,1.0276,1
+Lu(Ac)3,NA,Lu(CH3COO)3,aq,SK93,NA,1992-09-10,HKF,cal,-432290,-531620,-25.3,260.8,103.7,15.9409,31.1419,-6.4897,-4.0663,158.7197,50.085,-0.03,0
+Y(Ac)+2,NA,YCH3COO+2,aq,SK93,NA,1992-09-10,HKF,cal,-255670,-291130,-41,65,4,2.8774,-0.7576,6.0516,-2.7476,59.7114,10.2023,1.6782,2
+Y(Ac)2+,NA,Y(CH3COO)2+,aq,SK93,NA,1992-09-10,HKF,cal,-346520,-411420,-25.6,154.7,53.9,9.4572,15.3127,-0.2736,-3.4119,105.4982,28.4687,0.9437,1
+Y(Ac)3,NA,Y(CH3COO)3,aq,SK93,NA,1992-09-10,HKF,cal,-436650,-533170,-17.5,233.3,109.5,16.7359,33.0838,-7.255,-4.1466,142.63,44.4926,-0.03,0
+CO,NA,CO,aq,SM93,NA,2006-09-01,HKF,cal,-28682,-28910,24.53,64.5,33.8,6.2373,7.4498,2.8184,-3.0869,40.2523,10.0022,-0.3715,0
+HCN,NA,HCN,aq,SM93,NA,1993-06-04,HKF,cal,28600,25600,29.8,40.7,45.9,8.0083,11.7705,1.1286,-3.2655,28.9941,5.256,-0.1113,0
+urea,NA,H2NCONH2,aq,SM93,NA,1990-08-05,HKF,cal,-48720,-76100,42.3,44.23,21,7.7158,7.3031,10.9353,-3.0808,23.584,-2.6343,-0.3006,0
+formaldehyde,NA,HCHO,aq,SS93,SLOP16.3,1998-06-02,HKF,cal,-26130,-33890,31.09,15.7,26.9,5.3113,5.3139,3.3901,-2.9986,18.9581,-3.4097,-0.3984,0
+acetaldehyde,NA,CH3CHO,aq,SS93,NA,1993-01-14,HKF,cal,-33470,-50380,33,34.9,43.7,7.6203,10.5479,2.1995,-3.215,34.5782,-1.5128,-0.3686,0
+propanal,NA,CH3CH2CHO,aq,SS93,NA,1993-01-14,HKF,cal,-32730,-57360,39.7,56.1,59.5,9.7974,15.4784,1.088,-3.4188,51.9312,0.5817,-0.3242,0
+butanal,NA,CH3(CH2)2CHO,aq,SS93,NA,1993-01-14,HKF,cal,-28720,-61070,46.6,77.3,75.3,11.9745,20.4152,-0.0393,-3.6229,69.2842,2.6762,-0.2798,0
+pentanal,NA,CH3(CH2)3CHO,aq,SS93,NA,1993-01-14,HKF,cal,-27020,-67100,53.1,98.5,91.1,14.1516,25.3457,-1.1508,-3.8267,86.637,4.7708,-0.2354,0
+hexanal,NA,CH3(CH2)4CHO,aq,SS93,NA,1993-01-14,HKF,cal,-24850,-72650,59.8,119.7,106.9,16.3287,30.2824,-2.2778,-4.0308,103.9898,6.8654,-0.1909,0
+heptanal,NA,CH3(CH2)5CHO,aq,SS93,NA,1993-01-14,HKF,cal,-21490,-77010,66.5,140.9,122.7,18.5058,35.2192,-3.4052,-4.2349,121.3428,8.9599,-0.1465,0
+octanal,NA,CH3(CH2)6CHO,aq,SS93,NA,1993-01-14,HKF,cal,-20310,-83550,73.2,162.1,138.5,20.6828,40.1499,-4.5165,-4.4387,138.6956,11.0545,-0.1021,0
+nonanal,NA,CH3(CH2)7CHO,aq,SS93,NA,1993-01-14,HKF,cal,-18100,-89060,79.9,183.3,154.3,22.8599,45.0867,-5.6439,-4.6428,156.0486,13.149,-0.0577,0
+decanal,NA,CH3(CH2)8CHO,aq,SS93,NA,1993-01-14,HKF,cal,-16600,-95290,86.6,204.5,170.1,25.037,50.0234,-6.7709,-4.8469,173.4014,15.2436,-0.0133,0
+"formic acid",NA,H2CO2,aq,Sho95,NA,1992-06-17,HKF,cal,-88982,-101680,38.9,22.8,34.69,6.3957,7.7713,2.8318,-3.1002,26.1,-3.1,-0.33,0
+"acetic acid",CH3COOH,C2H4O2,aq,Sho95,NA,1992-03-06,HKF,cal,-94760,-116100,42.7,40.56,52.01,11.6198,5.218,2.5088,-2.9946,42.076,-1.5417,-0.15,0
+"propanoic acid",NA,C3H6O2,aq,Sho95,NA,1992-03-06,HKF,cal,-93450,-122470,49.4,60.5,67.9,11.0057,18.7077,-0.7792,-3.5523,62.97,-1.19,-0.15,0
+"n-butanoic acid","butanoic acid",C4H8O2,aq,Sho95,NA,1992-03-06,HKF,cal,-91210,-127950,56.1,80.5,84.61,13.2702,23.3487,-0.6985,-3.7441,72.4342,2.9924,-0.2155,0
+"n-pentanoic acid",NA,C5H10O2,aq,Sho95,NA,1992-03-06,HKF,cal,-89240,-133690,62.8,103.3,100.5,15.4596,28.3156,-1.8374,-3.9495,91.0659,5.245,-0.171,0
+"n-hexanoic acid",NA,C6H12O2,aq,Sho95,NA,1992-03-06,HKF,cal,-87120,-139290,69.5,125,116.55,17.6709,33.3251,-2.97,-4.1566,108.8183,7.389,-0.1266,0
+"n-heptanoic acid",NA,C7H14O2,aq,Sho95,NA,1992-06-17,HKF,cal,-85200,-145080,76.2,146.2,131.6,19.7454,38.0251,-4.0341,-4.3509,126.1711,9.4836,-0.0822,0
+"n-octanoic acid",NA,C8H16O2,aq,Sho95,NA,1992-03-06,HKF,cal,-83450,-151050,82.9,167.4,147.4,21.9224,42.9621,-5.1613,-4.555,143.5241,11.5781,-0.0378,0
+"n-nonanoic acid",NA,C9H18O2,aq,Sho95,NA,1992-02-28,HKF,cal,-81220,-156530,89.6,188.6,163.2,24.0995,47.8926,-6.2728,-4.7588,160.8768,13.6727,0.0066,0
+"n-decanoic acid",NA,C10H20O2,aq,Sho95,NA,1992-02-28,HKF,cal,-79170,-162200,96.3,209.8,179,26.2766,52.8294,-7.4002,-4.9629,178.2298,15.7672,0.051,0
+"n-undecanoic acid",NA,C11H22O2,aq,Sho95,NA,1992-06-17,HKF,cal,-77130,-167870,103,231,194.8,28.4537,57.7661,-8.5272,-5.167,195.5826,17.8618,0.0955,0
+"n-dodecanoic acid",NA,C12H24O2,aq,Sho95,NA,1992-02-28,HKF,cal,-75080,-173540,109.7,252.2,210.6,30.6308,62.6966,-9.6387,-5.3708,212.9354,19.9564,0.1399,0
+"n-benzoic acid",NA,C7H6O2,aq,Sho95,NA,1992-02-28,HKF,cal,-56130,-85070,55.1,89,98.77,15.2056,27.7392,-1.7049,-3.9256,79.1665,3.8322,-0.2221,0
+"o-toluic acid",NA,C8H8O2,aq,Sho95,NA,1992-06-17,HKF,cal,-54770,-92640,57.9,118.4,111.8,16.9949,31.7947,-2.6262,-4.0933,102.8349,6.7369,-0.2035,0
+"m-toluic acid",NA,C8H8O2,aq,Sho95,NA,1992-02-28,HKF,cal,-57960,-95450,59.3,122,111.8,16.9981,31.7988,-2.6205,-4.0935,105.7976,7.0926,-0.1942,0
+"p-toluic acid",NA,C8H8O2,aq,Sho95,NA,1992-06-17,HKF,cal,-58440,-96190,58.3,103.8,111.8,16.9958,31.7924,-2.6157,-4.0932,91.1907,5.2944,-0.2009,0
+"oxalic acid",NA,C2H2O4,aq,Sho95,NA,1992-02-28,HKF,cal,-168640,-194580,44,22.7,49.43,8.4291,12.3793,1.7866,-3.2907,25.4994,-2.7181,-0.2957,0
+"malonic acid",NA,C3H4O4,aq,Sho95,NA,1992-02-28,HKF,cal,-175420,-207870,55.7,38.4,66.82,10.8349,17.834,0.5436,-3.5162,38.762,-1.167,-0.2181,0
+"succinic acid",NA,C4H6O4,aq,Sho95,NA,1992-02-28,HKF,cal,-177800,-218000,62.3,53.3,82.44,12.9872,22.7109,-0.5623,-3.7178,51.074,0.305,-0.1744,0
+"glutaric acid",NA,C5H8O4,aq,Sho95,NA,1992-02-28,HKF,cal,-176780,-223440,73.2,64.1,98.98,15.2749,27.8946,-1.7361,-3.9321,60.3712,1.3721,-0.1021,0
+"adipic acid",NA,C6H10O4,aq,Sho95,SLOP16.4,1998-06-02,HKF,cal,-175740,-229750,81.3,80.1,115.15,17.5058,32.9525,-2.8895,-4.1412,73.6536,2.9529,-0.0484,0
+"pimelic acid",NA,C7H12O4,aq,Sho95,NA,1998-06-02,HKF,cal,-172380,-233720,89.1,98,131.93,19.8194,38.1932,-4.0727,-4.3578,88.4361,4.7214,0.0033,0
+"suberic acid",NA,C8H14O4,aq,Sho95,NA,1992-06-16,HKF,cal,-168490,-237760,95.1,122.6,146,21.7582,42.5872,-5.0703,-4.5395,108.4636,7.1519,0.0431,0
+"azelaic acid",NA,C9H16O4,aq,Sho95,NA,1992-06-16,HKF,cal,-163660,-240700,101.6,143.8,161.8,23.9348,47.5253,-6.2031,-4.7436,125.8045,9.2464,0.0862,0
+"sebacic acid",NA,C10H18O4,aq,Sho95,NA,1992-06-16,HKF,cal,-161240,-246000,108.3,165,177.6,26.1119,52.4558,-7.3146,-4.9474,143.1573,11.341,0.1306,0
+formate,NA,HCO2-,aq,Sho95,NA,1992-02-28,HKF,cal,-83862,-101680,21.7,-22,26.16,5.7842,4.7242,7.363,-2.9742,17,-12.4,1.3003,-1
+acetate,CH3COO-,C2H3O2-,aq,Sho95,NA,1992-02-28,HKF,cal,-88270,-116160,20.6,6.2,40.5,7.7525,8.6996,7.5825,-3.1385,26.3,-3.86,1.3182,-1
+propanoate,NA,C3H5O2-,aq,Sho95,NA,1992-02-28,HKF,cal,-86780,-122630,26.5,30.9,54.95,9.6992,12.1344,9.0612,-3.2805,52.3,-4.2,1.2276,-1
+n-butanoate,NA,C4H7O2-,aq,Sho95,NA,1992-06-17,HKF,cal,-84650,-128630,31.8,44.5,70.3,11.7724,17.0492,7.4458,-3.4837,62.3135,-3.5666,1.1469,-1
+n-pentanoate,NA,C5H9O2-,aq,Sho95,NA,1992-06-17,HKF,cal,-82630,-134380,38.3,70.3,86.31,13.9304,24.8456,-1.0403,-3.806,86.5816,-3.2539,1.0496,-1
+n-hexanoate,NA,C6H11O2-,aq,Sho95,NA,1992-02-28,HKF,cal,-80490,-139870,45.3,90,102.21,16.07,29.6995,-2.153,-4.0067,104.8115,-3.0151,0.9427,-1
+n-heptanoate,NA,C7H13O2-,aq,Sho95,NA,1992-02-28,HKF,cal,-78525,-145620,52,111.2,116.91,18.0474,33.1726,-0.6108,-4.1503,124.5591,-2.7582,0.8417,-1
+n-octanoate,NA,C8H15O2-,aq,Sho95,SLOP16.5,1998-06-02,HKF,cal,-76770,-151580,58.7,128,133.82,20.3271,39.3469,-4.3421,-4.4055,140.0102,-2.5545,0.7402,-1
+n-nonanoate,NA,C9H17O2-,aq,Sho95,NA,1992-02-28,HKF,cal,-74770,-156990,65.4,153.6,149.2,22.3974,44.0392,-5.4082,-4.5995,164.0445,-2.2443,0.6387,-1
+n-decanoate,NA,C10H19O2-,aq,Sho95,NA,1992-02-28,HKF,cal,-72460,-162700,72.1,175,165.19,24.5511,48.6514,-5.8334,-4.7901,181.64,-1.81,0.5372,-1
+n-undecanoate,NA,C11H21O2-,aq,Sho95,NA,1992-02-28,HKF,cal,-70410,-168370,78.8,196,180.8,26.6529,53.6845,-7.5999,-4.9982,203.5298,-1.7304,0.4356,-1
+n-dodecanoate,NA,C12H23O2-,aq,Sho95,SLOP16.4,1998-06-02,HKF,cal,-68370,-174040,85.5,210.8,196.1,28.7122,58.3495,-8.6541,-5.1911,217.0287,-1.551,0.334,-1
+benzoate,NA,C7H5O2-,aq,Sho95,NA,1992-06-17,HKF,cal,-50400,-84990,36.2,51.41,87.03,14.0396,25.0153,-0.8986,-3.813,68.449,-3.4828,1.0813,-1
+o-toluate,NA,C8H7O2-,aq,Sho95,NA,1992-02-28,HKF,cal,-49440,-94070,35.1,87.4,100.12,15.8364,29.1695,-2.0312,-3.9848,103.704,-3.0466,1.0977,-1
+m-toluate,NA,C8H7O2-,aq,Sho95,NA,1992-02-28,HKF,cal,-52150,-95350,39.9,80.5,100.12,15.8115,29.1099,-2.01,-3.9823,96.2963,-3.1302,1.0242,-1
+p-toluate,NA,C8H7O2-,aq,Sho95,NA,1992-02-28,HKF,cal,-52480,-96160,38.3,65.5,100.12,15.8201,29.1311,-2.0189,-3.9832,81.8997,-3.312,1.0496,-1
+H-oxalate,NA,C2HO4-,aq,Sho95,NA,1992-06-17,HKF,cal,-166907,-195600,36,-16.3,42.36,7.9276,11.2406,2.05,-3.2436,6.5915,-6.3548,1.0831,-1
+H-malonate,NA,C3H3O4-,aq,Sho95,NA,1992-06-16,HKF,cal,-171530,-207850,42.7,-5.6,57.07,9.9065,15.7293,1.0227,-3.4291,11.9343,-4.1738,0.9826,-1
+H-succinate,NA,C4H5O4-,aq,Sho95,NA,1992-06-16,HKF,cal,-172060,-217350,45.2,9.3,69.99,11.6617,19.7057,0.1226,-3.5935,26.117,-3.9932,0.9446,-1
+H-glutarate,NA,C5H7O4-,aq,Sho95,NA,1992-06-17,HKF,cal,-170860,-223570,52.9,20.1,85.88,13.7966,24.547,-0.9823,-3.7937,35.5763,-3.8623,0.8279,-1
+H-adipate,NA,C6H9O4-,aq,Sho95,NA,1992-06-17,HKF,cal,-166770,-227130,59.8,36.1,102.09,15.9795,29.4936,-2.1047,-3.9982,50.218,-3.6684,0.7234,-1
+H-pimelate,NA,C7H11O4-,aq,Sho95,NA,1992-06-17,HKF,cal,-166260,-234040,67.5,54,117.7,18.0762,34.2416,-3.1742,-4.1944,66.6044,-3.4514,0.6069,-1
+H-suberate,NA,C8H13O4-,aq,Sho95,NA,1992-06-17,HKF,cal,-162340,-238130,73.2,78.6,133.2,20.168,38.9836,-4.253,-4.3905,89.8033,-3.1533,0.5205,-1
+H-azelate,NA,C9H15O4-,aq,Sho95,NA,1992-06-17,HKF,cal,-157490,-240970,80,99.8,149,22.2952,43.8077,-5.3553,-4.5899,109.5312,-2.8963,0.4174,-1
+H-sebacate,NA,C10H17O4-,aq,Sho95,NA,1992-06-16,HKF,cal,-155040,-246230,86.7,121,164.8,24.423,48.6302,-6.4512,-4.7893,129.2733,-2.6394,0.3158,-1
+oxalate-2,NA,C2O4-2,aq,Sho95,NA,1992-06-17,HKF,cal,-161100,-197200,10.9,-73.3,30.3,6.9414,9.6716,0.8669,-3.1787,-10.7618,-18.6787,3.048,-2
+malonate-2,NA,C3H2O4-2,aq,Sho95,NA,1992-06-17,HKF,cal,-163760,-209000,12.8,-65.4,38.43,8.0442,11.503,1.9943,-3.2544,-27.6299,-4.8985,3.0192,-2
+succinate-2,NA,C4H4O4-2,aq,Sho95,NA,1992-06-17,HKF,cal,-164380,-217350,19.5,-50.5,56.32,10.4577,15.8622,3.5716,-3.4346,-14.0383,-4.718,2.917,-2
+glutarate-2,NA,C5H6O4-2,aq,Sho95,NA,1992-06-16,HKF,cal,-163470,-224140,26.2,-39.7,72.2,12.5965,21.8248,-0.3592,-3.6811,-4.436,-4.5871,2.8159,-2
+adipate-2,NA,C6H8O4-2,aq,Sho95,NA,1992-06-16,HKF,cal,-159390,-227780,32.9,-23.7,88.46,14.7868,26.7894,-1.4877,-3.8864,10.2229,-4.3931,2.7131,-2
+pimelate-2,NA,C7H10O4-2,aq,Sho95,NA,1992-06-16,HKF,cal,-158860,-234960,39.6,-5.8,104.06,16.8882,31.5501,-2.5641,-4.0832,26.7751,-4.1762,2.6147,-2
+suberate-2,NA,C8H12O4-2,aq,Sho95,NA,1992-06-16,HKF,cal,-154970,-238780,46.3,18.8,119.83,19.0114,36.3659,-3.6667,-4.2823,49.8209,-3.878,2.5118,-2
+azelate-2,NA,C9H14O4-2,aq,Sho95,NA,1992-06-16,HKF,cal,-150130,-241660,53,40,135.8,21.1627,41.2392,-4.7685,-4.4837,69.5701,-3.6211,2.411,-2
+sebacate-2,NA,C10H16O4-2,aq,Sho95,NA,1992-06-16,HKF,cal,-147640,-246880,59.7,61.2,151.13,23.2262,45.9181,-5.8361,-4.6772,89.3135,-3.3642,2.3095,-2
+"glycolic acid",NA,C2H4O3,aq,Sho95,NA,1992-06-16,HKF,cal,-126400,-154890,43.1,45.5,51.75,8.7445,12.1496,4.0222,-3.2812,43.6669,-0.4655,-0.3017,0
+"lactic acid",NA,C3H6O3,aq,Sho95,NA,1992-06-16,HKF,cal,-127800,-164000,49.8,66.7,69.38,11.172,17.2432,3.8083,-3.4917,61.0199,1.629,-0.2572,0
+"2-hydroxybutanoic acid",NA,C4H8O3,aq,Sho95,NA,1992-06-16,HKF,cal,-125750,-169670,56.5,87.9,85.45,13.3861,22.2951,2.5821,-3.7006,78.3729,3.7235,-0.2128,0
+"2-hydroxypentanoic acid",NA,C5H10O3,aq,Sho95,NA,1992-06-16,HKF,cal,-123700,-175340,63.2,109.1,100.47,15.4564,27.0371,1.3904,-3.8966,95.7257,5.8181,-0.1684,0
+"2-hydroxyhexanoic acid",NA,C6H12O3,aq,Sho95,NA,1992-06-16,HKF,cal,-121650,-181010,69.9,130.3,117.26,17.769,33.3994,-2.6456,-4.1596,113.0787,7.9126,-0.124,0
+"2-hydroxyheptanoic acid",NA,C7H14O3,aq,Sho95,NA,1992-06-17,HKF,cal,-119600,-186680,76.6,151.5,132.1,19.8147,38.1868,-4.0817,-4.3375,130.4315,10.0072,-0.0795,0
+"2-hydroxyoctanoic acid",NA,C8H16O3,aq,Sho95,NA,1992-06-16,HKF,cal,-117550,-192350,83.3,172.7,147.9,21.9918,43.1173,-5.1928,-4.5614,147.7843,12.1018,-0.0351,0
+"2-hydroxynonanoic acid",NA,C9H18O3,aq,Sho95,NA,1992-06-16,HKF,cal,-115520,-198020,90,193.9,163.7,24.1688,48.0543,-6.32,-4.7655,165.1372,14.1963,0.0093,0
+"2-hydroxydecanoic acid",NA,C10H20O3,aq,Sho95,NA,1992-06-16,HKF,cal,-113480,-203690,96.7,215.1,179.5,26.3459,52.9848,-7.4315,-4.9693,182.49,16.2909,0.0537,0
+glycolate,NA,C2H3O3-,aq,Sho95,NA,1992-06-17,HKF,cal,-121170,-154700,26.2,6.5,39.85,7.6349,11.057,0.9834,-3.236,26.0463,-4.0271,1.2334,-1
+lactate,NA,C3H5O3-,aq,Sho95,NA,1992-06-17,HKF,cal,-122530,-164070,31.9,26.7,56.25,9.8498,12.8244,8.099,-3.3091,44.9518,-3.7823,1.1469,-1
+2-hydroxybutanoate,NA,C4H7O3-,aq,Sho95,NA,1992-06-17,HKF,cal,-120550,-169810,38.6,47.9,71.61,11.9172,20.272,0.0242,-3.6169,64.6903,-3.5254,1.0449,-1
+2-hydroxypentanoate,NA,C5H9O3-,aq,Sho95,NA,1992-06-17,HKF,cal,-118800,-175770,45.3,69.1,86.71,13.949,24.1569,0.805,-3.7775,84.4263,-3.2684,0.9427,-1
+2-hydroxyhexanoate,NA,C6H11O3-,aq,Sho95,NA,1992-06-16,HKF,cal,-116550,-181240,52,90.3,103.33,16.1891,30.4279,-3.3776,-4.0368,104.1738,-3.0115,0.8417,-1
+2-hydroxyheptanoate,NA,C7H13O3-,aq,Sho95,NA,1992-06-16,HKF,cal,-114500,-186900,58.7,111.5,118.6,18.2444,34.6247,-3.2651,-4.2103,123.9167,-2.7545,0.7402,-1
+2-hydroxyoctanoate,NA,C8H15O3-,aq,Sho95,NA,1992-06-16,HKF,cal,-112450,-192570,65.4,132.7,134.4,20.3721,39.4474,-4.3607,-4.4097,143.6592,-2.4976,0.6387,-1
+2-hydroxynonanoate,NA,C9H17O3-,aq,Sho95,NA,1992-06-16,HKF,cal,-110420,-198250,72.1,153.9,150.2,22.4999,44.27,-5.4567,-4.609,163.4021,-2.2406,0.5372,-1
+2-hydroxydecanoate,NA,C10H19O3-,aq,Sho95,NA,1992-06-16,HKF,cal,-108380,-203930,78.8,175.1,166,24.6277,49.0925,-6.5525,-4.8084,183.1446,-1.9837,0.4356,-1
+Na(For),NA,NaCHO2,aq,SK95,NA,1993-08-16,HKF,cal,-146521,-159279,35.333,22.8,33.9,6.3891,7.8196,2.6757,-3.1022,19.2249,1.6002,-0.03,0
+Na(For)2-,NA,Na(CHO2)2-,aq,SK95,NA,1993-08-16,HKF,cal,-230001,-263725,45.473,45,72.8,12.0449,21.6308,-2.7566,-3.6731,41.0498,6.1257,0.9257,-1
+K(For),NA,KCHO2,aq,SK95,NA,1993-08-26,HKF,cal,-151413,-161151,48.668,6.8,45.2,7.9397,11.607,1.1839,-3.2587,9.8889,-1.6447,-0.03,0
+K(For)2-,NA,K(CHO2)2-,aq,SK95,NA,1993-08-26,HKF,cal,-234866,-264561,63.193,13.9,85.5,13.6868,25.6408,-4.3345,-3.8389,20.4973,-0.2055,0.6721,-1
+Ca(For)+,NA,CaCHO2+,aq,SK95,NA,1993-08-16,HKF,cal,-217933,-231998,13.005,30.7,15,3.9346,1.8264,5.0305,-2.8544,27.4342,3.2242,0.3539,1
+Ca(For)2,NA,Ca(CHO2)2,aq,SK95,NA,1993-08-16,HKF,cal,-302982,-335050,34.084,62.7,51.8,8.8425,13.8094,0.322,-3.3498,42.6594,9.7454,-0.03,0
+Mg(For)+,NA,MgCHO2+,aq,SK95,NA,1993-08-26,HKF,cal,-194318,-215678,-13.582,35.7,11.1,3.5392,0.8593,5.414,-2.8144,34.0484,4.2279,0.7584,1
+Mg(For)2,NA,Mg(CHO2)2,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-279367,-321275,-0.709,72.4,47.5,8.2496,12.3613,0.8923,-3.2899,48.2938,11.7038,-0.03,0
+Sr(For)+,NA,SrCHO2+,aq,SK95,NA,1993-08-26,HKF,cal,-220518,-233167,21.145,25.1,15.7,3.9918,1.9636,4.9821,-2.8601,22.9691,2.0692,0.2299,1
+Sr(For)2,NA,Sr(CHO2)2,aq,SK95,NA,1993-08-26,HKF,cal,-305513,-335415,44.736,51.7,52.6,8.9529,14.0817,0.2091,-3.361,36.1759,7.4919,-0.03,0
+Ba(For)+,NA,BaCHO2+,aq,SK95,NA,1993-08-26,HKF,cal,-219775,-228918,34.547,20,21.1,4.6569,3.5906,4.3358,-2.9273,18.1411,1.038,0.0279,1
+Ba(For)2,NA,Ba(CHO2)2,aq,SK95,NA,1993-08-26,HKF,cal,-304769,-329933,62.275,41.8,58.6,9.77,16.0719,-0.5623,-3.4433,30.387,5.4799,-0.03,0
+Mn(For)+,NA,MnCHO2+,aq,SK95,NA,1993-08-26,HKF,cal,-140681,-155735,7.415,38.4,16.1,4.1094,2.2545,4.859,-2.8721,32.7312,4.7962,0.4379,1
+Mn(For)2,NA,Mn(CHO2)2,aq,SK95,NA,1993-08-26,HKF,cal,-226030,-259601,26.769,77.8,53,9.0055,14.206,0.1701,-3.3662,51.4842,12.8126,-0.03,0
+Fe(For)+,NA,FeCHO2+,aq,SK95,NA,1993-08-16,HKF,cal,-108225,-125651,-3.492,29.4,10.4,3.3887,0.4923,5.5575,-2.7993,29.008,2.9629,0.6063,1
+Fe(For)2,NA,Fe(CHO2)2,aq,SK95,NA,1993-08-16,HKF,cal,-193710,-230658,12.495,60.2,46.7,8.1392,12.0952,0.9892,-3.2789,41.1929,9.2357,-0.03,0
+Ni(For)+,NA,NiCHO2+,aq,SK95,NA,1993-08-26,HKF,cal,-97313,-117573,-10.582,21.3,2.8,2.3868,-1.9558,6.5236,-2.698,25.2125,1.313,0.7096,1
+Ni(For)2,NA,Ni(CHO2)2,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-182853,-223391,3.217,44.4,38.2,6.984,9.2687,2.1133,-3.1621,31.9308,6.0164,-0.03,0
+Cu(For)+,NA,CuCHO2+,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-70888,-88344,-0.22,34.8,7.7,3.005,-0.443,5.9211,-2.7606,31.6869,4.0629,0.5536,1
+Cu(For)2,NA,Cu(CHO2)2,aq,SK95,NA,1993-08-16,HKF,cal,-156551,-193183,16.777,70.8,43.7,7.7315,11.0979,1.3851,-3.2377,47.3676,11.3819,-0.03,0
+Zn(For)+,NA,ZnCHO2+,aq,SK95,NA,1993-08-26,HKF,cal,-121477,-140698,-4.31,33.5,8,3.0712,-0.2795,5.8532,-2.7673,31.4547,3.7879,0.6143,1
+Zn(For)2,NA,Zn(CHO2)2,aq,SK95,NA,1993-08-26,HKF,cal,-206908,-245726,11.424,68.1,44.1,7.7824,11.2204,1.3417,-3.2428,45.824,10.8453,-0.03,0
+Pb(For)+,NA,PbCHO2+,aq,SK95,NA,1993-08-16,HKF,cal,-92150,-100688,37.138,19.1,17.7,4.1867,2.4389,4.7962,-2.8797,17.2647,0.8546,-0.01,1
+Pb(For)2,NA,Pb(CHO2)2,aq,SK95,NA,1993-08-16,HKF,cal,-177718,-202038,65.665,40,54.9,9.2604,14.8299,-0.0792,-3.392,29.3579,5.1222,-0.03,0
+Co(For)+,NA,CoCHO2+,aq,SK95,NA,1993-08-26,HKF,cal,-99399,-118148,-5.401,30.1,7.9,3.0614,-0.3037,5.8638,-2.7663,29.6264,3.1004,0.6305,1
+Co(For)2,NA,Co(CHO2)2,aq,SK95,NA,1993-08-26,HKF,cal,-184926,-223371,9.997,61.6,43.9,7.7655,11.1773,1.3615,-3.241,41.9649,9.5039,-0.03,0
+Cd(For)+,NA,CdCHO2+,aq,SK95,NA,1993-08-26,HKF,cal,-104932,-121320,7.688,40,17.7,4.3381,2.8097,4.6479,-2.8951,33.5224,5.0712,0.4379,1
+Cd(For)2,NA,Cd(CHO2)2,aq,SK95,NA,1993-08-26,HKF,cal,-191523,-226403,27.125,80.4,54.9,9.2604,14.8299,-0.0792,-3.392,53.0278,13.3492,-0.03,0
+Eu(For)+,NA,EuCHO2+,aq,SK95,NA,1993-08-26,HKF,cal,-214872,-227054,28.139,61.2,32.7,6.2755,7.5431,2.7814,-3.0907,43.1702,9.4253,0.1254,1
+Eu(For)2,NA,Eu(CHO2)2,aq,SK95,NA,1993-08-26,HKF,cal,-300521,-329314,53.889,122.1,71.5,11.5367,20.3852,-2.2565,-3.6216,77.4695,21.8445,-0.03,0
+La(For)+2,NA,LaCHO2+2,aq,SK95,NA,1993-08-26,HKF,cal,-251450,-274343,-28.538,9.3,-7.9,1.1858,-4.8808,7.6567,-2.5771,25.2949,-1.1466,1.4867,2
+La(For)2+,NA,La(CHO2)2+,aq,SK95,NA,1993-08-26,HKF,cal,-337849,-378757,-7.498,23.1,26.3,5.5879,5.8627,3.4454,-3.0213,25.8186,1.6684,0.6644,1
+Eu(For)+2,NA,EuCHO2+2,aq,SK95,SLOP16.6,1993-08-26,HKF,cal,-224968,-249814,-29.956,10.6,-10.9,0.7809,-5.8667,8.0384,-2.5364,26.27,-0.8716,1.5067,2
+Eu(For)2+,NA,Eu(CHO2)2+,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-311559,-354626,-9.431,25.7,22.9,5.1383,4.763,3.8812,-2.9758,27.6085,2.205,0.6911,1
+Gd(For)+2,NA,GdCHO2+2,aq,SK95,NA,1993-08-16,HKF,cal,-246091,-268634,-24.567,12.2,-9.9,0.8917,-5.5954,7.9307,-2.5476,26.4744,-0.5508,1.4287,2
+Gd(For)2+,NA,Gd(CHO2)2+,aq,SK95,NA,1993-08-16,HKF,cal,-332531,-372659,-2.084,28.8,24.1,5.2546,5.0511,3.7601,-2.9877,28.4144,2.8309,0.5831,1
+Yb(For)+2,NA,YbCHO2+2,aq,SK95,NA,1993-08-26,HKF,cal,-240545,-265749,-35.487,11.1,-14.5,0.3247,-6.9803,8.4752,-2.4903,27.3976,-0.7799,1.6005,2
+Yb(For)2+,NA,Yb(CHO2)2+,aq,SK95,NA,1993-08-26,HKF,cal,-327027,-370998,-16.973,26.6,18.9,4.6352,3.5352,4.3629,-2.925,29.2285,2.3838,0.8111,1
+U(For)+2,NA,UCHO2+2,aq,SK95,NA,1993-08-26,HKF,cal,-201409,-221316,-20.17,9.9,-7.8,1.1596,-4.9432,7.6782,-2.5745,24.5615,-1.0091,1.3642,2
+U(For)2+,NA,U(CHO2)2+,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-288791,-325914,3.911,24.4,26.4,5.5468,5.7644,3.4796,-3.0172,25.007,1.9367,0.4925,1
+Na(Prop),NA,NaCH3CH2CO2,aq,SK95,NA,1993-08-16,HKF,cal,-149429,-180229,40.133,120.9,62.7,10.3288,17.4408,-1.11,-3.4999,76.766,21.5999,-0.03,0
+Na(Prop)2-,NA,Na(CH3CH2CO2)2-,aq,SK95,NA,1993-08-16,HKF,cal,-235845,-305289,57.291,279.4,133.7,20.3185,41.8311,-10.6923,-4.5082,176.9413,53.8837,0.7616,-1
+K(Prop),NA,KCH3CH2CO2,aq,SK95,NA,1993-09-15,HKF,cal,-154321,-182101,53.468,105,74,11.8793,21.2223,-2.586,-3.6562,67.4299,18.355,-0.03,0
+K(Prop)2-,NA,K(CH3CH2CO2)2-,aq,SK95,NA,1993-09-15,HKF,cal,-240709,-306125,74.011,248.3,146.3,21.9605,45.8408,-12.2686,-4.674,156.392,47.5525,0.5082,-1
+Ca(Prop)+,NA,CaCH3CH2CO2+,aq,SK95,NA,1993-09-15,HKF,cal,-219818,-251925,17.805,128.9,43.8,7.8503,11.3857,1.2776,-3.2496,84.3239,23.2239,0.2832,1
+Ca(Prop)2,NA,Ca(CH3CH2CO2)2,aq,SK95,NA,1993-09-15,HKF,cal,-306942,-374653,45.165,297.2,112.7,17.1716,34.1451,-7.6668,-4.1905,180.0633,57.5034,-0.03,0
+Mg(Prop)+,NA,MgCH3CH2CO2+,aq,SK95,NA,1993-09-15,HKF,cal,-196257,-235660,-8.782,133.8,39.9,7.453,10.4173,1.6547,-3.2096,90.8863,24.2277,0.6821,1
+Mg(Prop)2,NA,Mg(CH3CH2CO2)2,aq,SK95,NA,1993-09-15,HKF,cal,-283437,-360889,10.373,306.8,108.3,16.5787,32.697,-7.0965,-4.1306,185.6977,59.4618,-0.03,0
+Sr(Prop)+,NA,SrCH3CH2CO2+,aq,SK95,NA,1993-09-15,HKF,cal,-221857,-252548,25.945,123.2,44.5,7.9074,11.5294,1.2116,-3.2555,79.8554,22.069,0.1589,1
+Sr(Prop)2,NA,Sr(CH3CH2CO2)2,aq,SK95,NA,1993-09-15,HKF,cal,-308491,-374036,55.817,286.1,113.5,17.282,34.4174,-7.7796,-4.2017,173.5798,55.2499,-0.03,0
+Ba(Prop)+,NA,BaCH3CH2CO2+,aq,SK95,NA,1993-09-15,HKF,cal,-221005,-248190,39.347,118.2,49.9,8.572,13.1515,0.5756,-3.3226,75.0141,21.0377,-0.0446,1
+Ba(Prop)2,NA,Ba(CH3CH2CO2)2,aq,SK95,NA,1993-09-15,HKF,cal,-307529,-368336,73.356,276.3,119.4,18.0991,36.4138,-8.5671,-4.2842,167.7909,53.2379,-0.03,0
+Mn(Prop)+,NA,MnCH3CH2CO2+,aq,SK95,NA,1993-09-15,HKF,cal,-143016,-176112,12.215,136.6,44.8,8.0255,11.8128,1.1111,-3.2672,89.6329,24.796,0.3686,1
+Mn(Prop)2,NA,Mn(CH3CH2CO2)2,aq,SK95,NA,1993-09-15,HKF,cal,-230823,-300037,37.85,312.3,113.9,17.3347,34.5476,-7.8345,-4.2071,188.8879,60.5707,-0.03,0
+Fe(Prop)+,NA,FeCH3CH2CO2+,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-110833,-146858,1.308,127.6,39.2,7.3034,10.0542,1.7914,-3.1945,85.8682,22.9627,0.5324,1
+Fe(Prop)2,NA,Fe(CH3CH2CO2)2,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-199008,-272176,23.576,294.7,107.5,16.4683,32.4309,-6.9996,-4.1196,178.5967,56.9937,-0.03,0
+Ni(Prop)+,NA,NiCH3CH2CO2+,aq,SK95,NA,1993-09-15,HKF,cal,-99635,-137936,-5.782,119.5,31.6,6.3025,7.6097,2.7546,-3.0935,82.101,21.3127,0.6388,1
+Ni(Prop)2,NA,Ni(CH3CH2CO2)2,aq,SK95,NA,1993-09-15,HKF,cal,-187632,-263708,14.298,278.9,99.1,15.3131,29.6105,-5.8911,-4.003,169.3347,53.7744,-0.03,0
+Cu(Prop)+,NA,CuCH3CH2CO2+,aq,SK95,NA,1993-08-16,HKF,cal,-74124,-109577,4.58,133,36.5,6.9197,9.1126,2.1719,-3.1556,88.5486,24.0627,0.4799,1
+Cu(Prop)2,NA,Cu(CH3CH2CO2)2,aq,SK95,NA,1993-08-16,HKF,cal,-162995,-235268,27.858,305.2,104.5,16.0606,31.4336,-6.6036,-4.0784,184.7714,59.1399,-0.03,0
+Zn(Prop)+,NA,ZnCH3CH2CO2+,aq,SK95,NA,1993-09-15,HKF,cal,-123675,-160939,0.49,131.7,36.8,6.9879,9.2834,2.0962,-3.1627,88.3708,23.7877,0.5464,1
+Zn(Prop)2,NA,Zn(CH3CH2CO2)2,aq,SK95,NA,1993-09-15,HKF,cal,-211455,-285915,22.506,302.6,104.9,16.1116,31.5558,-6.6473,-4.0834,183.2279,58.6033,-0.03,0
+Pb(Prop)+,NA,PbCH3CH2CO2+,aq,SK95,NA,1993-08-16,HKF,cal,-95672,-122252,41.938,117.3,46.5,8.1013,12.0011,1.0303,-3.275,74.1249,20.8544,-0.0838,1
+Pb(Prop)2,NA,Pb(CH3CH2CO2)2,aq,SK95,NA,1993-08-16,HKF,cal,-184202,-244164,76.746,274.5,115.7,17.5895,35.1655,-8.0682,-4.2326,166.7618,52.8802,-0.03,0
+Co(Prop)+,NA,CoCH3CH2CO2+,aq,SK95,NA,1993-09-15,HKF,cal,-101557,-138347,-0.601,128.3,36.7,6.9775,9.2545,2.1152,-3.1615,86.5252,23.1002,0.5608,1
+Co(Prop)2,NA,Co(CH3CH2CO2)2,aq,SK95,NA,1993-09-15,HKF,cal,-189405,-263492,21.078,296,104.8,16.0946,31.5192,-6.6433,-4.0819,179.3685,57.262,-0.03,0
+Cd(Prop)+,NA,CdCH3CH2CO2+,aq,SK95,NA,1993-09-15,HKF,cal,-107908,-142338,12.488,138,46.5,8.2526,12.366,0.8957,-3.2901,90.3786,25.071,0.3636,1
+Cd(Prop)2,NA,Cd(CH3CH2CO2)2,aq,SK95,NA,1993-09-15,HKF,cal,-196520,-267043,38.207,314.9,115.7,17.5895,35.1655,-8.0682,-4.2326,190.4317,61.1072,-0.03,0
+Eu(Prop)+,NA,EuCH3CH2CO2+,aq,SK95,SLOP16.6,1993-09-15,HKF,cal,-216648,-246840,32.939,159.4,61.4,10.1903,17.0986,-0.9659,-3.4858,100.0361,29.4251,0.0521,1
+Eu(Prop)2,NA,Eu(CH3CH2CO2)2,aq,SK95,NA,1993-09-15,HKF,cal,-303186,-367621,64.97,356.6,132.4,19.8658,40.727,-10.2606,-4.4626,214.8734,69.6025,-0.03,0
+La(Prop)+2,NA,LaCH3CH2CO2+2,aq,SK95,NA,1993-09-15,HKF,cal,-254208,-295142,-23.738,107.5,20.9,5.1026,4.6756,3.9168,-2.9722,82.2145,18.853,1.4192,2
+La(Prop)2+,NA,La(CH3CH2CO2)2+,aq,SK95,NA,1993-09-15,HKF,cal,-343420,-419891,3.847,257.5,87.2,13.8589,26.0573,-4.4896,-3.8561,161.6388,49.4265,0.4925,1
+Eu(Prop)+2,NA,EuCH3CH2CO2+2,aq,SK95,NA,1993-09-15,HKF,cal,-227972,-270831,-25.156,108.8,17.9,4.6974,3.6905,4.2941,-2.9315,83.18,19.128,1.4382,2
+Eu(Prop)2+,NA,Eu(CH3CH2CO2)2+,aq,SK95,NA,1998-06-02,HKF,cal,-317566,-396115,1.913,260.2,83.8,13.4114,24.9646,-4.0601,-3.8109,163.4871,49.963,0.5256,1
+Gd(Prop)+2,NA,GdCH3CH2CO2+2,aq,SK95,NA,1993-08-16,HKF,cal,-249081,-289666,-19.767,110.4,18.9,4.8065,3.9537,4.1983,-2.9423,83.3388,19.4489,1.3552,2
+Gd(Prop)2+,NA,Gd(CH3CH2CO2)2+,aq,SK95,NA,1993-08-16,HKF,cal,-338525,-414216,9.261,263.3,84.9,13.5253,25.2465,-4.1796,-3.8226,164.2235,50.589,0.41,1
+Yb(Prop)+2,NA,YbCH3CH2CO2+2,aq,SK95,NA,1993-09-15,HKF,cal,-243276,-286522,-30.687,109.3,14.3,4.2395,2.5689,4.7426,-2.8851,84.2616,19.2197,1.5269,2
+Yb(Prop)2+,NA,Yb(CH3CH2CO2)2+,aq,SK95,NA,1993-09-15,HKF,cal,-332543,-412078,-5.628,261.5,79.8,12.9061,23.73,-3.5735,-3.7599,165.0447,50.1419,0.6388,1
+U(Prop)+2,NA,UCH3CH2CO2+2,aq,SK95,NA,1993-09-15,HKF,cal,-204317,-242266,-15.37,108.1,21,5.0757,4.615,3.9293,-2.9697,81.4601,18.9905,1.2944,2
+U(Prop)2+,NA,U(CH3CH2CO2)2+,aq,SK95,NA,1993-09-15,HKF,cal,-293529,-366108,15.255,258.7,87.3,13.8181,25.9582,-4.4517,-3.852,160.8356,49.6947,0.3215,1
+Na(But),NA,NaCH3(CH2)2CO2,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-147269,-186227,45.433,146.2,78,12.4293,22.5644,-3.1127,-3.7117,91.559,26.7417,-0.03,0
+Na(But)2-,NA,Na(CH3CH2CH2CO2)2-,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-231511,-316876,69.236,339.7,166.1,24.6982,52.5272,-14.901,-4.9504,210.5987,66.1618,0.5806,-1
+K(But),NA,KCH3(CH2)2CO2,aq,SK95,SLOP16.6,2007-10-11,HKF,cal,-152161,-188096,58.768,130.3,89.3,13.9798,26.352,-4.604,-3.8683,82.2231,23.4967,-0.03,0
+K(But)2-,NA,K(CH3CH2CH2CO2)2-,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-236375,-317708,85.956,308.6,178.8,26.3402,56.5369,-16.4778,-5.1161,190.0492,59.8305,0.3272,-1
+Ca(But)+,NA,CaCH3(CH2)2CO2+,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-217467,-257740,23.105,154.2,59.1,9.9235,16.4497,-0.7166,-3.4589,98.3731,28.3657,0.2025,1
+Ca(But)2,NA,Ca(CH3CH2CH2CO2)2,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-302268,-385820,57.401,357.5,145.1,21.6124,44.9931,-11.9404,-4.6389,215.3882,69.7815,-0.03,0
+Mg(But)+,NA,MgCH3(CH2)2CO2+,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-193879,-241438,-3.482,159.1,55.2,9.5279,15.4831,-0.3354,-3.419,104.9814,29.3694,0.6063,1
+Mg(But)2,NA,Mg(CH3CH2CH2CO2)2,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-278694,-3719788,22.608,367.1,140.8,21.0196,43.5448,-11.3703,-4.579,221.0226,71.7399,-0.03,0
+Sr(But)+,NA,SrCH3(CH2)2CO2+,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-219575,-258399,31.245,148.5,59.9,9.9807,16.5869,-0.7651,-3.4646,93.9079,27.2107,0.0785,1
+Sr(But)2,NA,Sr(CH3CH2CH2CO2)2,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-303925,-385278,68.053,346.4,145.9,21.7228,45.2592,-12.0373,-4.6499,208.9047,67.528,-0.03,0
+Ba(But)+,NA,BaCH3(CH2)2CO2+,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-218640,-253970,44.647,143.4,65.2,10.6454,18.215,-1.416,-3.5319,89.0694,26.1794,-0.1247,1
+Ba(But)2,NA,Ba(CH3CH2CH2CO2)2,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-302827,-379450,85.592,336.5,151.9,22.5399,47.2556,-12.8248,-4.7324,203.116,65.5159,-0.03,0
+Mn(But)+,NA,MnCH3(CH2)2CO2+,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-140788,-182039,17.515,161.9,60.2,10.0986,16.877,-0.8847,-3.4766,103.6776,29.9377,0.2873,1
+Mn(But)2,NA,Mn(CH3CH2CH2CO2)2,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-226367,-311411,50.086,372.5,146.3,21.7755,45.3895,-12.0924,-4.6553,224.213,72.8487,-0.03,0
+Fe(But)+,NA,FeCH3(CH2)2CO2+,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-108714,-152880,6.608,152.9,54.5,9.3758,15.1141,-0.1954,-3.4037,99.8978,28.1044,0.4496,1
+Fe(But)2,NA,Fe(CH3CH2CH2CO2)2,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-194743,-283705,35.812,355,140,20.9091,43.2727,-11.2572,-4.5678,213.9216,69.2718,-0.03,0
+Ni(But)+,NA,NiCH3(CH2)2CO2+,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-97925,-144389,-0.482,144.8,46.9,8.3767,12.6711,0.7713,-3.3027,96.1758,26.4544,0.5608,1
+Ni(But)2,NA,Ni(CH3CH2CH2CO2)2,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-184117,-276030,26.534,339.2,131.5,19.754,40.4521,-10.1489,-4.4512,204.6596,66.0525,-0.03,0
+Cu(But)+,NA,CuCH3(CH2)2CO2+,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-71854,-115462,9.88,158.3,51.8,8.9947,14.1844,0.1682,-3.3653,102.6486,29.2044,0.4046,1
+Cu(But)2,NA,Cu(CH3CH2CH2CO2)2,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-158470,-246574,40.094,365.5,137,20.5014,42.2754,-10.8613,-4.5266,220.0963,71.418,-0.03,0
+Zn(But)+,NA,ZnCH3(CH2)2CO2+,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-121815,-167247,5.79,156.9,52.2,9.0597,14.3386,0.1167,-3.3717,102.381,28.9294,0.4615,1
+Zn(But)2,NA,Zn(CH3CH2CH2CO2)2,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-207667,-297971,34.741,362.9,137.4,20.5524,42.4038,-10.9205,-4.5319,218.5528,70.8814,-0.03,0
+Pb(But)+,NA,PbCH3(CH2)2CO2+,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-92817,-127542,47.238,142.5,61.9,10.1748,17.0643,-0.9612,-3.4843,88.1802,25.9961,-0.1639,1
+Pb(But)2,NA,Pb(CH3CH2CH2CO2)2,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-179077,-254860,88.982,334.8,148.2,22.0303,46.0136,-12.3417,-4.6811,202.0867,65.1583,-0.03,0
+Co(But)+,NA,CoCH3(CH2)2CO2+,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-99984,-144915,4.699,153.5,52.1,9.0507,14.3185,0.12,-3.3708,100.5727,28.2419,0.4799,1
+Co(But)2,NA,Co(CH3CH2CH2CO2)2,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-186135,-276039,33.314,356.3,137.2,20.5354,42.361,-10.9009,-4.5301,214.6936,69.54,-0.03,0
+Cd(But)+,NA,CdCH3(CH2)2CO2+,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-105285,-147864,17.788,163.2,61.9,10.3259,17.4297,-1.097,-3.4994,104.4311,30.2127,0.2832,1
+Cd(But)2,NA,Cd(CH3CH2CH2CO2)2,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-191463,-277809,50.443,375.2,148.2,22.0303,46.0136,-12.3417,-4.6811,225.7566,73.3853,-0.03,0
+Eu(But)+,NA,EuCH3(CH2)2CO2+,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-214119,-252667,38.239,184.6,76.8,12.2638,22.1618,-2.957,-3.6951,114.0923,34.5668,-0.0278,1
+Eu(But)2,NA,Eu(CH3CH2CH2CO2)2,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-298525,-378958,77.206,416.9,164.8,24.3067,51.5686,-14.5188,-4.9107,250.1983,81.8806,-0.03,0
+La(But)+2,NA,LaCH3(CH2)2CO2+2,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-252198,-301286,-18.438,132.7,36.2,7.1755,9.7404,1.9188,-3.1816,96.2547,23.9948,1.3375,2
+La(But)2+,NA,La(CH3CH2CH2CO2)2+,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-339359,-431572,16.373,317.8,119.6,18.2361,36.7475,-8.6968,-4.298,195.2278,61.7045,0.3041,1
+Eu(But)+2,NA,EuCH3(CH2)2CO2+2,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-225716,-276714,-19.856,134,33.2,6.7698,8.7503,2.3069,-3.1406,97.2089,24.2698,1.3552,2
+Eu(But)2+,NA,Eu(CH3CH2CH2CO2)2+,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-313068,-407345,14.439,320.5,116.3,17.7879,35.6504,-8.2592,-4.2527,197.0574,62.2411,0.3351,1
+Gd(But)+2,NA,GdCH3(CH2)2CO2+2,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-246839,-295539,-14.467,135.6,34.2,6.8808,9.0211,2.2007,-3.1518,97.4167,24.5906,1.2776,2
+Gd(But)2+,NA,Gd(CH3CH2CH2CO2)2+,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-334041,-425436,21.787,323.5,117.4,17.9029,35.9294,-8.3657,-4.2642,197.8246,62.867,0.2229,1
+Yb(But)+2,NA,YbCH3(CH2)2CO2+2,aq,SK95,NA,1993-08-26,HKF,cal,-241293,-291999,-25.387,134.5,29.7,6.31,7.6274,2.748,-3.0942,98.2368,24.3614,1.4382,2
+Yb(But)2+,NA,Yb(CH3CH2CH2CO2)2+,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-328536,-423785,6.898,321.3,112.3,17.283,34.421,-7.7836,-4.2019,198.6263,62.4199,0.4496,1
+U(But)+2,NA,UCH3(CH2)2CO2+2,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-202157,-248278,-10.07,133.4,36.4,7.1485,9.6738,1.9467,-3.1788,95.4995,24.1323,1.2126,2
+U(But)2+,NA,U(CH3CH2CH2CO2)2+,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-289537,-377877,27.782,319.1,119.7,18.1945,36.6443,-8.6523,-4.2938,194.4029,61.9728,0.1308,1
+Na(Pent),NA,NaCH3(CH2)3CO2,aq,SK95,NA,1993-08-16,HKF,cal,-145259,-192009,51.933,209.9,94,14.6201,27.9193,-5.2291,-3.9331,128.8681,39.7094,-0.03,0
+Na(Pent)2-,NA,Na(CH3CH2CH2CH2CO2)2-,aq,SK95,NA,1993-08-16,HKF,cal,-227477,-327929,83.886,491.7,200,29.2549,63.6519,-19.2699,-5.4103,297.6442,97.1277,0.3584,-1
+K(Pent),NA,KCH3(CH2)3CO2,aq,SK95,NA,1993-09-01,HKF,cal,-150151,-193881,65.268,193.9,105.4,16.1707,31.7005,-6.705,-4.0894,119.5323,36.4644,-0.03,0
+K(Pent)2-,NA,K(CH3CH2CH2CH2CO2)2-,aq,SK95,NA,1993-09-01,HKF,cal,-232342,-328765,100.606,460.6,212.6,30.8965,67.6627,-20.8507,-5.5761,277.0852,90.7965,0.1041,-1
+Ca(Pent)+,NA,CaCH3(CH2)3CO2+,aq,SK95,NA,1993-08-16,HKF,cal,-215129,-263187,29.605,217.8,75.1,12.0805,21.7185,-2.7923,-3.6767,134.7595,41.3334,0.1023,1
+Ca(Pent)2,NA,Ca(CH3CH2CH2CH2CO2)2,aq,SK95,NA,1993-08-16,HKF,cal,-297634,-396159,72.407,509.5,179,26.2442,56.3017,-16.3832,-5.1064,304.4798,100.7475,-0.03,0
+Mg(Pent)+,NA,MgCH3(CH2)3CO2+,aq,SK95,NA,1993-09-07,HKF,cal,-191528,-246880,3.018,222.7,71.2,11.6846,20.7465,-2.3979,-3.6366,141.3617,42.3371,0.5055,1
+Mg(Pent)2,NA,Mg(CH3CH2CH2CH2CO2)2,aq,SK95,NA,1993-09-07,HKF,cal,-274046,-382313,37.615,519.1,174.6,25.6513,54.8536,-15.8129,-5.0465,310.1143,102.7059,-0.03,0
+Sr(Pent)+,NA,SrCH3(CH2)3CO2+,aq,SK95,NA,1993-09-07,HKF,cal,-217114,-263755,37.745,212.1,75.9,12.1383,21.8541,-2.8337,-3.6823,130.3108,40.1784,-0.0199,1
+Sr(Pent)2,NA,Sr(CH3CH2CH2CH2CO2)2,aq,SK95,NA,1993-09-07,HKF,cal,-299073,-395432,83.059,498.4,179.8,26.3546,56.5678,-16.4801,-5.1174,297.9963,98.494,-0.03,0
+Ba(Pent)+,NA,BaCH3(CH2)3CO2+,aq,SK95,NA,1993-08-31,HKF,cal,-216357,-259492,51.147,207.1,81.2,12.803,23.4822,-3.4843,-3.7497,125.472,39.1471,-0.2231,1
+Ba(Pent)2,NA,Ba(CH3CH2CH2CH2CO2)2,aq,SK95,NA,1993-08-31,HKF,cal,-298289,-389909,100.598,488.5,185.7,27.1717,58.5642,-17.2675,-5.1999,292.2076,96.4819,-0.03,0
+Mn(Pent)+,NA,MnCH3(CH2)3CO2+,aq,SK95,NA,1993-09-09,HKF,cal,-138601,-187646,24.015,225.5,76.2,12.2563,22.144,-2.9511,-3.6943,140.0855,42.9054,0.1895,1
+Mn(Pent)2,NA,Mn(CH3CH2CH2CH2CO2)2,aq,SK95,NA,1993-09-09,HKF,cal,-222006,-322033,65.092,524.5,180.2,26.4073,56.6981,-16.5352,-5.1228,313.3047,103.8147,-0.03,0
+Fe(Pent)+,NA,FeCH3(CH2)3CO2+,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-106635,-158584,13.108,216.5,70.5,11.5343,20.3852,-2.2687,-3.6216,136.3259,41.0721,0.3539,1
+Fe(Pent)2,NA,Fe(CH3CH2CH2CH2CO2)2,aq,SK95,NA,1993-08-16,HKF,cal,-190586,-293990,50.8,507,173.8,25.5409,54.5813,-15.7,-5.0353,303.0133,100.2378,-0.03,0
+Ni(Pent)+,NA,NiCH3(CH2)3CO2+,aq,SK95,NA,1993-09-07,HKF,cal,-95874,-150126,6.018,208.4,62.9,10.5339,17.9393,-1.3007,-3.5205,132.5696,39.4221,0.4615,1
+Ni(Pent)2,NA,Ni(CH3CH2CH2CH2CO2)2,aq,SK95,NA,1993-09-07,HKF,cal,-180002,-286892,41.54,491.2,165.4,24.3858,51.7607,-14.5917,-4.9187,293.7512,97.0185,-0.03,0
+Cu(Pent)+,NA,CuCH3(CH2)3CO2+,aq,SK95,NA,1993-08-16,HKF,cal,-69817,-121221,16.38,221.9,67.8,11.1516,19.4472,-1.8933,-3.5828,139.0314,42.1721,0.3041,1
+Cu(Pent)2,NA,Cu(CH3CH2CH2CH2CO2)2,aq,SK95,NA,1993-08-16,HKF,cal,-154382,-257470,55.1,517.5,170.8,25.1332,53.5902,-15.32,-4.9943,309.1882,102.3839,-0.03,0
+Zn(Pent)+,NA,ZnCH3(CH2)3CO2+,aq,SK95,NA,1993-09-07,HKF,cal,-119683,-172896,12.29,220.6,68.2,11.2174,19.6055,-1.9494,-3.5894,138.7888,41.8971,0.3636,1
+Zn(Pent)2,NA,Zn(CH3CH2CH2CH2CO2)2,aq,SK95,NA,1993-09-07,HKF,cal,-203415,-308690,49.747,514.9,171.2,25.1842,53.7125,-15.3636,-4.9994,307.6444,101.8474,-0.03,0
+Pb(Pent)+,NA,PbCH3(CH2)3CO2+,aq,SK95,NA,1993-09-07,HKF,cal,-90793,-133322,53.738,206.9,77.9,12.3324,22.3315,-3.0281,-3.7021,124.5859,38.9638,-0.262,1
+Pb(Pent)2,NA,Pb(CH3CH2CH2CH2CO2)2,aq,SK95,NA,1993-09-07,HKF,cal,-175016,-265793,103.988,486.8,182,26.6621,57.3222,-16.7845,-5.1486,291.1785,96.1242,-0.03,0
+Co(Pent)+,NA,CoCH3(CH2)3CO2+,aq,SK95,NA,1993-08-31,HKF,cal,-97933,-150673,11.199,217.2,68.1,11.209,19.5901,-1.9551,-3.5888,136.9956,41.2096,0.3837,1
+Co(Pent)2,NA,Co(CH3CH2CH2CH2CO2)2,aq,SK95,NA,1993-08-31,HKF,cal,-182034,-286935,48.32,508.3,171.1,25.1672,53.6696,-15.3437,-4.9976,303.7853,100.506,-0.03,0
+Cd(Pent)+,NA,CdCH3(CH2)3CO2+,aq,SK95,NA,1993-08-31,HKF,cal,-103384,-153764,24.288,226.9,77.9,12.4829,22.6985,-3.1719,-3.7173,140.8184,43.1804,0.1832,1
+Cd(Pent)2,NA,Cd(CH3CH2CH2CH2CO2)2,aq,SK95,NA,1993-08-31,HKF,cal,-187389,-288726,65.449,527.2,182,26.6621,57.3222,-16.7845,-5.1486,314.8482,104.3513,-0.03,0
+Eu(Pent)+,NA,EuCH3(CH2)3CO2+,aq,SK95,NA,1993-08-31,HKF,cal,-211714,-257888,44.739,248.3,92.8,14.4215,27.435,-5.0392,-3.9131,150.5,47.5345,-0.1257,1
+La(Pent)+2,NA,LaCH3(CH2)3CO2+2,aq,SK95,NA,1993-09-01,HKF,cal,-250188,-307073,-11.938,196.3,52.3,9.3322,15.0037,-0.1439,-3.3992,132.6336,36.9625,1.2366,2
+La(Pent)2+,NA,La(CH3CH2CH2CH2CO2)2+,aq,SK95,NA,1993-09-01,HKF,cal,-335325,-442418,31.735,469.8,153.5,22.7893,47.8627,-13.0596,-4.7575,282.1786,92.6705,0.0717,1
+Eu(Pent)+2,NA,EuCH3(CH2)3CO2+2,aq,SK95,NA,1993-09-01,HKF,cal,-223706,-282516,-13.356,197.7,49.2,8.9288,14.0201,0.2395,-3.3585,133.65,37.2375,1.261,2
+Eu(Pent)2+,NA,Eu(CH3CH2CH2CH2CO2)2+,aq,SK95,NA,1993-09-01,HKF,cal,-309035,-418206,29.802,472.5,150.1,22.3402,46.7679,-12.6335,-4.7123,283.9817,93.2071,0.0999,1
+Gd(Pent)+2,NA,GdCH3(CH2)3CO2+2,aq,SK95,NA,1993-08-16,HKF,cal,-244829,-301364,-7.967,199.3,50.2,9.0391,14.2927,0.1259,-3.3698,133.8403,37.5583,1.1815,2
+Gd(Pent)2+,NA,Gd(CH3CH2CH2CH2CO2)2+,aq,SK95,NA,1993-08-16,HKF,cal,-330007,-436320,37.15,475.5,151.2,22.4554,47.0464,-12.7369,-4.7238,284.7556,93.833,-0.0116,1
+Yb(Pent)+2,NA,YbCH3(CH2)3CO2+2,aq,SK95,NA,1993-09-07,HKF,cal,-239283,-298479,-18.887,198.2,45.7,8.4697,12.9016,0.6745,-3.3123,134.7001,37.3291,1.3464,2
+Yb(Pent)2+,NA,Yb(CH3CH2CH2CH2CO2)2+,aq,SK95,NA,1993-09-07,HKF,cal,-324503,-434659,22.26,473.4,146.1,21.8358,45.5373,-12.1516,-4.6614,285.566,93.3859,0.216,1
+U(Pent)+2,NA,UCH3(CH2)3CO2+2,aq,SK95,NA,1993-08-31,HKF,cal,-200147,-254046,-3.57,197,52.4,9.3061,14.941,-0.1209,-3.3966,131.9035,37.1,1.1144,2
+Na(Glyc),NA,Na(CH3OCO2),aq,SK95,NA,1993-08-16,HKF,cal,-183829,-212299,39.833,75.7,47.7,8.2625,12.3962,0.8714,-3.2914,50.2253,12.3751,-0.03,0
+Na(Glyc)2-,NA,Na(CH3OCO2)2-,aq,SK95,NA,1993-08-16,HKF,cal,-304876,-369684,56.615,171.3,101.8,15.9533,31.1718,-6.5007,-4.0675,113.6563,31.8554,0.7716,-1
+K(Glyc),NA,KCH3OCO2,aq,SK95,NA,1993-08-30,HKF,cal,-188721,-214171,53.168,59.7,58.9,9.8131,16.1774,-0.6044,-3.4477,40.8892,9.1302,-0.03,0
+K(Glyc)2-,NA,K(CH3OCO2)2-,aq,SK95,NA,1993-08-30,HKF,cal,-309741,-370519,73.335,140.2,114.4,17.5955,35.181,-8.0761,-4.2333,93.1092,25.5242,0.5185,-1
+Ca(Glyc)+,NA,CaCH3OCO2+,aq,SK95,NA,1993-08-16,HKF,cal,-255541,-285318,17.505,83.6,28.7,5.7854,6.3436,3.2594,-3.0411,57.8209,13.9991,0.2873,1
+Ca(Glyc)2,NA,Ca(CH3OCO2)2,aq,SK95,NA,1993-08-16,HKF,cal,-378403,-441481,44.473,189.1,80.7,12.8031,23.482,-3.484,-3.7496,116.6861,35.4751,-0.03,0
+Mg(Glyc)+,NA,MgCH3OCO2+,aq,SK95,NA,1993-08-30,HKF,cal,-231489,-266450,-2,88.6,24.8,5.3533,5.2917,3.666,-2.9977,63.4339,15.0028,0.5831,1
+Mg(Glyc)2,NA,Mg(CH3OCO2)2,aq,SK95,NA,1993-08-30,HKF,cal,-353983,-424040,18.948,198.7,76.4,12.2102,22.0339,-2.9133,-3.6898,122.3206,37.4335,-0.03,0
+Sr(Glyc)+,NA,SrCH3OCO2+,aq,SK95,NA,1993-08-30,HKF,cal,-257717,-286078,25.645,78,29.4,5.8421,6.4821,3.2052,-3.0469,53.342,12.8441,0.1618,1
+Sr(Glyc)2,NA,Sr(CH3OCO2)2,aq,SK95,NA,1993-08-30,HKF,cal,-380197,-441109,55.125,178,81.5,12.9135,23.7481,-3.5809,-3.7606,110.2025,33.2217,-0.03,0
+Ba(Glyc)+,NA,BaCH3OCO2+,aq,SK95,NA,1993-08-30,HKF,cal,-256564,-282924,34,72.9,34.8,6.5329,8.1729,2.5314,-3.1168,49.2137,11.8129,0.0358,1
+Ba(Glyc)2,NA,Ba(CH3OCO2)2,aq,SK95,NA,1993-08-30,HKF,cal,-378689,-436833,66.059,168.1,87.5,13.7306,25.7444,-4.3677,-3.8432,104.4137,31.2096,-0.03,0
+Mn(Glyc)+,NA,MnCH3OCO2+,aq,SK95,NA,1993-08-30,HKF,cal,-177828,-208594,11.915,91.3,29.7,5.9609,6.7761,3.0811,-3.059,63.1381,15.5712,0.3735,1
+Mn(Glyc)2,NA,Mn(CH3OCO2)2,aq,SK95,NA,1993-08-30,HKF,cal,-300155,-364736,37.157,204.1,81.9,12.9661,23.8786,-3.6359,-3.766,125.5108,38.5424,-0.03,0
+Fe(Glyc)+,NA,FeCH3OCO2+,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-146010,-179712,1.008,82.3,40.5,7.4836,10.4932,1.6217,-3.2127,59.3916,13.7379,0.5394,1
+Fe(Glyc)2,NA,Fe(CH3OCO2)2,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-269459,-338010,22.883,186.6,110.3,16.8444,33.3487,-7.3593,-4.1575,115.2196,34.9654,-0.03,0
+Ni(Glyc)+,NA,NiCH3OCO2+,aq,SK95,NA,1993-08-30,HKF,cal,-135153,-171125,-6.082,74.2,16.5,4.2391,2.5699,4.738,-2.8851,55.6378,12.0879,0.6472,1
+Ni(Glyc)2,NA,Ni(CH3OCO2)2,aq,SK95,NA,1993-08-30,HKF,cal,-258711,-330154,13.605,170.8,67.2,10.9446,18.9412,-1.6924,-3.5619,105.9573,31.7462,-0.03,0
+Cu(Glyc)+,NA,CuCH3OCO2+,aq,SK95,NA,1993-08-16,HKF,cal,-109438,-142561,4.28,87.7,21.4,4.8555,4.075,4.147,-2.9474,62.066,14.8378,0.4862,1
+Cu(Glyc)2,NA,Cu(CH3OCO2)2,aq,SK95,NA,1993-08-16,HKF,cal,-233022,-300664,27.166,197.1,72.6,11.6921,20.7705,-2.4205,-3.6376,121.3943,37.1116,-0.03,0
+Zn(Glyc)+,NA,ZnCH3OCO2+,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-159617,-194586,0.19,86.4,21.7,4.9216,4.2387,4.0776,-2.9541,61.8303,14.5628,0.5464,1
+Zn(Glyc)2,NA,Zn(CH3OCO2)2,aq,SK95,NA,1993-08-30,HKF,cal,-283311,-353139,21.813,194.5,73,11.743,20.893,-2.4643,-3.6426,119.8505,36.5751,-0.03,0
+Pb(Glyc)+,NA,PbCH3OCO2+,aq,SK95,NA,1993-08-16,HKF,cal,-130018,-154267,41.638,72,47.8,8.2809,12.4416,0.8529,-3.2932,47.6306,11.6296,-0.0788,1
+Pb(Glyc)2,NA,Pb(CH3OCO2)2,aq,SK95,NA,1993-08-16,HKF,cal,-253616,-308946,76.1054,166.4,118.5,17.9656,36.0834,-8.4279,-4.2706,103.3846,30.8519,-0.03,0
+Co(Glyc)+,NA,CoCH3OCO2+,aq,SK95,NA,1993-08-30,HKF,cal,-136871,-171331,-0.901,83,21.6,4.9137,4.2158,4.0944,-2.9532,60.0521,13.8754,0.5681,1
+Co(Glyc)2,NA,Co(CH3OCO2)2,aq,SK95,NA,1993-08-30,HKF,cal,-260101,-329556,20.386,187.9,72.9,11.726,20.8501,-2.4444,-3.6408,115.9914,35.2337,-0.03,0
+Cd(Glyc)+,NA,CdCH3OCO2+,aq,SK95,NA,1993-08-30,HKF,cal,-142281,-174381,12.188,92.7,31.4,6.188,7.3293,2.8656,-3.0819,63.8836,15.8461,0.3686,1
+Cd(Glyc)2,NA,Cd(CH3OCO2)2,aq,SK95,NA,1993-08-30,HKF,cal,-265388,-331279,37.514,206.7,83.8,13.221,24.5024,-3.8851,-3.7918,127.0546,39.0789,-0.03,0
+Eu(Glyc)+,NA,EuCH3OCO2+,aq,SK95,NA,1993-08-30,HKF,cal,-252044,-279938,32.639,114.1,46.3,8.1255,12.0562,1.0166,-3.2773,73.5346,20.2002,0.0564,1
+Eu(Glyc)2,NA,Eu(CH3OCO2)2,aq,SK95,NA,1993-08-30,HKF,cal,-374046,-433849,64.278,248.5,100.4,15.4973,30.0577,-6.0619,-4.0215,151.4961,47.5743,-0.03,0
+Na(Lac),NA,NaCH3CH2OCO2,aq,SK95,NA,1993-08-16,HKF,cal,-185189,-221669,45.533,113.1,64,10.5067,17.8733,-1.276,-3.5178,72.1974,20.0121,-0.03,0
+Na(Lac)2-,NA,Na(CH3CH2OCO2)2-,aq,SK95,NA,1993-08-16,HKF,cal,-307610,-388006,69.462,260.8,136.5,20.6323,42.5939,-10.9852,-4.5397,164.3333,50.0919,0.5771,-1
+K(Lac),NA,KCH3CH2OCO2,aq,SK95,NA,1993-08-30,HKF,cal,-190081,-223541,58.868,97.2,75.3,12.0572,21.661,-2.7676,-3.6744,62.8615,16.7671,-0.03,0
+K(Lac)2-,NA,K(CH3CH2OCO2)2-,aq,SK95,NA,1993-08-30,HKF,cal,-312475,-388842,86.182,229.7,149.1,22.2742,46.6039,-12.5625,-4.7055,143.7822,43.7607,0.3236,-1
+Ca(Lac)+,NA,CaCH3CH2OCO2+,aq,SK95,NA,1993-08-16,HKF,cal,-256587,-294436,23,121.1,45.1,8.0009,11.7524,1.1355,-3.2647,79.0115,21.6361,0.2025,1
+Ca(Lac)2,NA,Ca(CH3CH2OCO2)2,aq,SK95,NA,1993-08-16,HKF,cal,-380563,-459217,57.364,278.6,115.4,17.5477,35.0629,-8.0266,-4.2284,169.154,53.7117,-0.03,0
+Mg(Lac)+,NA,MgCH3CH2OCO2+,aq,SK95,NA,1993-08-30,HKF,cal,-232904,-274593,8,126,41.2,7.5465,10.6466,1.5614,-3.219,84.0159,22.6398,0.4322,1
+Mg(Lac)2,NA,Mg(CH3CH2OCO2)2,aq,SK95,NA,1993-08-30,HKF,cal,-356826,-440700,37.734,288.2,111.1,16.9548,33.6148,-7.4563,-4.1685,174.7884,55.6701,-0.03,0
+Sr(Lac)+,NA,SrCH3CH2OCO2+,aq,SK95,NA,1993-08-30,HKF,cal,-258627,-295697,29,115.4,45.8,8.0696,11.9219,1.0649,-3.2718,74.8585,20.4811,0.1124,1
+Sr(Lac)2,NA,Sr(CH3CH2OCO2)2,aq,SK95,NA,1993-08-30,HKF,cal,-382098,-459421,65.215,267.5,116.2,17.6581,35.3352,-8.139,-4.2397,162.6705,51.4582,-0.03,0
+Ba(Lac)+,NA,BaCH3CH2OCO2+,aq,SK95,NA,1993-08-30,HKF,cal,-257433,-291416,41,110.4,51.2,8.7414,13.5626,0.4195,-3.3396,70.2142,19.4498,-0.0697,1
+Ba(Lac)2,NA,Ba(CH3CH2OCO2)2,aq,SK95,NA,1993-08-30,HKF,cal,-380522,-453654,80.919,257.6,122.2,18.4752,37.3316,-8.9265,-4.3222,156.8818,49.4461,-0.03,0
+Mn(Lac)+,NA,MnCH3CH2OCO2+,aq,SK95,NA,1993-08-30,HKF,cal,-178981,-217756,17.615,128.8,46.1,8.1746,12.1772,0.9667,-3.2823,84.2783,23.2081,0.2832,1
+Mn(Lac)2,NA,Mn(CH3CH2OCO2)2,aq,SK95,NA,1993-08-30,HKF,cal,-302971,-383047,50.317,293.6,116.6,17.7108,35.4655,-8.1945,-4.245,177.9788,56.7789,-0.03,0
+Fe(Lac)+,NA,FeCH3CH2OCO2+,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-147289,-189013,6.708,119.8,40.5,7.4532,10.4168,1.6567,-3.2095,80.5362,21.3748,0.4496,1
+Fe(Lac)2,NA,Fe(CH3CH2OCO2)2,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-272042,-356112,36.043,276.1,110.3,16.8444,33.3487,-7.3593,-4.1575,167.6874,53.202,-0.03,0
+Ni(Lac)+,NA,NiCH3CH2OCO2+,aq,SK95,SLOP16.6,1998-06-02,HKF,cal,-135599,-179621,-0.382,111.7,32.9,6.4541,7.98,2.6079,-3.1088,76.8142,19.7248,0.5608,1
+Ni(Lac)2,NA,Ni(CH3CH2OCO2)2,aq,SK95,NA,1993-08-30,HKF,cal,-259957,-346896,26.765,260.3,101.8,15.6892,30.5284,-6.2512,-4.0409,158.4254,49.9827,-0.03,0
+Cu(Lac)+,NA,CuCH3CH2OCO2+,aq,SK95,NA,1993-08-16,HKF,cal,-110347,-151481,9.98,125.2,37.8,7.0703,9.4856,2.0147,-3.171,83.2379,22.4748,0.3993,1
+Cu(Lac)2,NA,Cu(CH3CH2OCO2)2,aq,SK95,NA,1993-08-16,HKF,cal,-235047,-318184,40.325,286.6,107.3,16.4367,32.3514,-6.9634,-4.1163,173.8623,55.3481,-0.03,0
+Zn(Lac)+,NA,ZnCH3CH2OCO2+,aq,SK95,NA,1993-08-30,HKF,cal,-160731,-200064,18,123.9,38.1,7.0755,9.4969,2.0126,-3.1715,81.34,22.1998,0.2792,1
+Zn(Lac)2,NA,Zn(CH3CH2OCO2)2,aq,SK95,NA,1993-08-30,HKF,cal,-285376,-364728,55,284,107.7,16.4877,32.4799,-7.0229,-4.1216,172.3186,54.8116,-0.03,0
+Pb(Lac)+,NA,PbCH3CH2OCO2+,aq,SK95,NA,1993-08-16,HKF,cal,-131350,-163610,47.338,109.5,47.8,8.2516,12.3686,0.8843,-3.2902,68.8031,19.2665,-0.1656,1
+Pb(Lac)2,NA,Pb(CH3CH2OCO2)2,aq,SK95,NA,1993-08-16,HKF,cal,-256295,-327120,89.213,255.9,118.5,17.9656,36.0834,-8.4279,-4.2706,155.8527,49.0884,-0.03,0
+Co(Lac)+,NA,CoCH3CH2OCO2+,aq,SK95,NA,1993-08-30,HKF,cal,-137385,-179856,4.799,120.5,38,7.1281,9.6212,1.9722,-3.1766,81.2111,21.5123,0.4799,1
+Co(Lac)2,NA,Co(CH3CH2OCO2)2,aq,SK95,NA,1993-08-30,HKF,cal,-261457,-346408,33.545,277.4,107.5,16.4707,32.437,-7.003,-4.1198,168.4594,53.4702,-0.03,0
+Cd(Lac)+,NA,CdCH3CH2OCO2+,aq,SK95,NA,1993-08-30,HKF,cal,-143409,-183519,17.888,130.2,47.8,8.4019,12.7361,0.739,-3.3054,85.0322,23.4831,0.2792,1
+Cd(Lac)2,NA,Cd(CH3CH2OCO2)2,aq,SK95,NA,1993-08-30,HKF,cal,-267699,-349085,50.673,296.3,118.5,17.9656,36.0834,-8.4279,-4.2706,179.5224,57.3155,-0.03,0
+Eu(Lac)+,NA,Eu(CH3CH2OCO2)+,aq,SK95,NA,1993-08-30,HKF,cal,-252899,-288803,38.339,151.6,62.7,10.3407,17.4658,-1.1113,-3.5009,94.7163,27.8372,-0.0294,1
+Eu(Lac)2,NA,Eu(CH3CH2OCO2)2,aq,SK95,NA,1993-08-30,HKF,cal,-376425,-451723,77.437,338,135.1,20.2419,41.6449,-10.6207,-4.5005,203.9641,65.8108,-0.03,0
+Li(Glyc),NA,LiCH3OCO2,aq,SK95,NA,1993-08-30,HKF,cal,-190953,-221668,27,NA,NA,8.2991,12.4812,0.8472,-3.2949,57.0031,14.7309,-0.03,0
+Lu(Lac)+2,NA,LuCH3CH2OCO2+2,aq,SK95,NA,1993-08-30,HKF,cal,-287182,-338081,-34.08,NA,NA,4.3587,2.8618,4.6243,-2.8972,85.9749,19.6485,1.579,2
+BaHCO3+,NA,Ba(HCO3)+,aq,SK95,SLOP98.8,1992-11-00,HKF,cal,-275700,-294350,46.83,NA,NA,7.882,11.464,1.244,-3.253,26.273,4.46,-0.158,1
+CaHCO3+,NA,Ca(HCO3)+,aq,SK95,SLOP98.8,1991-01-00,HKF,cal,-273830,-294350,16,NA,NA,3.706,1.267,5.252,-2.831,41.722,8.336,0.308,1
+La(Lac)+2,NA,LaCH3CH2OCO2+2,aq,SK95,SLOP98.8,1993-08-30,HKF,cal,-291087,-337701,-18.338,NA,NA,5.2529,5.0431,3.7711,-2.9874,76.8931,17.2652,1.3375,2
+Li(Lac),NA,LiCH3CH2OCO2,aq,SK95,SLOP98.8,1993-08-30,HKF,cal,-192736,-232028,30.798,NA,NA,10.5433,17.9646,-1.316,-3.5216,78.9753,22.3678,-0.03,0
+MgHCO3+,NA,Mg(HCO3)+,aq,SK95,SLOP98.8,1991-01-00,HKF,cal,-250200,-275750,-3,NA,NA,3.271,0.206,5.669,-2.788,47.284,9.34,0.599,1
+SrHCO3+,NA,Sr(HCO3)+,aq,SK95,SLOP98.8,1992-11-00,HKF,cal,-276720,-291688,38,NA,NA,3.694,1.237,5.264,-2.83,35.345,7.181,-0.023,1
+phenol,PHOL,C6H5OH,aq,DSM+97,NA,1997-11-20,HKF,cal,-12215,-36320,45.5,74.2,86.17,13.4599,23.7816,-0.7952,-3.762,67.7515,2.37,-0.2857,0
+o-cresol,o-CRESOL,C6H4OHCH3,aq,DSM+97,NA,1996-02-22,HKF,cal,-12725,-45081,50.4,102.8,100.4,15.4181,28.2184,-1.8079,-3.9454,89.9089,5.1956,-0.2532,0
+m-cresol,m-CRESOL,C6H4OHCH3,aq,DSM+97,NA,1996-02-22,HKF,cal,-13890,-45560,52.7,101.3,100.4,15.4233,28.2298,-1.8101,-3.9459,88.8505,5.0474,-0.238,0
+p-cresol,p-CRESOL,C6H4OHCH3,aq,DSM+97,NA,1996-02-22,HKF,cal,-11625,-44245,49.5,91.8,100.4,15.4161,28.2174,-1.8159,-3.9454,81.0624,4.1088,-0.2592,0
+"2,3-dimethylphenol","2,3-DMP",C6H3OHCH3CH3,aq,DSM+97,NA,1997-11-20,HKF,cal,-11005,-53849,47.8,123.1,114.4,17.3144,32.5179,-2.7887,-4.1232,105.9743,7.2013,-0.2705,0
+"2,4-dimethylphenol","2,4-DMP",C6H3OHCH3CH3,aq,DSM+97,NA,1997-11-20,HKF,cal,-13081,-52675,58.7,117.8,114.4,17.3388,32.5725,-2.7994,-4.1254,102.4043,6.6776,-0.1982,0
+"2,5-dimethylphenol","2,5-DMP",C6H3OHCH3CH3,aq,DSM+97,NA,1997-11-20,HKF,cal,-11875,-54420,48.8,129.1,114.4,17.3166,32.5246,-2.7936,-4.1235,110.8307,7.7941,-0.2639,0
+"2,6-dimethylphenol","2,6-DMP",C6H3OHCH3CH3,aq,DSM+97,NA,1997-11-20,HKF,cal,-10973,-52445,52.4,118.8,114.4,17.3247,32.5408,-2.793,-4.1241,102.8187,6.7764,-0.24,0
+"3,4-dimethylphenol","3,4-DMP",C6H3OHCH3CH3,aq,DSM+97,NA,1997-11-20,HKF,cal,-12264,-54422,50.1,112.9,114.4,17.3196,32.5292,-2.7906,-4.1237,97.9627,6.1935,-0.2552,0
+"3,5-dimethylphenol","3,5-DMP",C6H3OHCH3CH3,aq,DSM+97,NA,1997-11-20,HKF,cal,-12459,-54945,49,121.3,114.4,17.3171,32.5233,-2.7885,-4.1234,104.6091,7.0234,-0.2625,0
+Pb(Oxal),NA,PbC2O4,aq,PSK99,NA,2006-08-24,HKF,cal,-174301,-197051,40,-6,0,0,0,0,0,0.4283,-4.2567,-0.2657,0
+Mn(Oxal),NA,MnC2O4,aq,PSK99,NA,2006-08-24,HKF,cal,-221617,-248588,18,2.6,0,0,0,0,0,8.2538,-2.5049,0.0674,0
+Co(Oxal),NA,CoC2O4,aq,PSK99,NA,2006-08-24,HKF,cal,-180636,-210448,8,-1.1,0,0,0,0,0,7.3514,-3.2586,0.2188,0
+Ni(Oxal),NA,NiC2O4,aq,PSK99,NA,2006-08-24,HKF,cal,-179041,-209437,6,-5,0,0,0,0,0,5.3189,-4.053,0.2491,0
+Li(Mal)-,NA,LiC3H2O4-,aq,PSK99,NA,2006-08-24,HKF,cal,-234812,-272078,31,28.8,0,0,0,0,0,32.7472,2.832,1.1605,-1
+Mg(Mal),NA,MgC3H2O4,aq,PSK99,NA,2006-08-24,HKF,cal,-276167,-317081,4,9.3,0,0,0,0,0,13.9292,-1.1482,0.2794,0
+Zn(Mal),NA,ZnC3H2O4,aq,PSK99,NA,2006-08-24,HKF,cal,-204172,-242743,14,8.3,0,0,0,0,0,12.1007,-1.3438,0.128,0
+Cd(Mal),NA,CdC3H2O4,aq,PSK99,NA,2006-08-24,HKF,cal,-187027,-225429,17,11.1,0,0,0,0,0,13.3032,-0.7938,0.0825,0
+Pb(Mal),NA,PbC3H2O4,aq,PSK99,NA,2006-08-24,HKF,cal,-174819,-204905,48,1.9,0,0,0,0,0,3.7922,-2.6475,-0.4172,0
+Mn(Succ),NA,MnC4H4O4,aq,PSK99,NA,2006-08-24,HKF,cal,-222564,-267487,23,25.4,0,0,0,0,0,20.9831,2.1394,-0.0083,0
+Co(Succ),NA,CoC4H4O4,aq,PSK99,NA,2006-08-24,HKF,cal,-180409,-228471,12,21.7,0,0,0,0,0,20.2073,1.3857,0.1583,0
+Ni(Succ),NA,NiC4H4O4,aq,PSK99,NA,2006-08-24,HKF,cal,-178473,-227715,8,17.8,0,0,0,0,0,18.428,0.5913,0.2188,0
+Pb(Succ),NA,PbC4H4O4,aq,PSK99,NA,2006-08-24,HKF,cal,-175603,-212429,58,16.8,0,0,0,0,0,11.5118,0.3876,-0.5383,0
+Na(Oxal)-,NA,NaC2O4-,aq,PSK99,NA,2006-08-24,HKF,cal,-224864,-253467,32.8,15.8,0,0,0,0,0,24.887,0.1839,1.1317,-1
+K(Oxal)-,NA,KC2O4-,aq,PSK99,NA,2006-08-24,HKF,cal,-229702,-256488,42.1,8.7,0,0,0,0,0,19.5508,-1.2623,0.9911,-1
+Fe(Oxal)+,NA,FeC2O4+,aq,PSK99,NA,2006-08-24,HKF,cal,-177951,-209886,-15.4,-27.4,0,0,0,0,0,-3.2911,-8.6159,0.7895,1
+Cu(Oxal),NA,CuC2O4,aq,PSK99,NA,2006-08-24,HKF,cal,-153871,-181609,15.7,1,0,0,0,0,0,7.6072,-2.8308,0.1022,0
+Na(Mal)-,NA,NaC3H2O4-,aq,PSK99,NA,2006-08-24,HKF,cal,-227252,-265366,33.5,23.7,0,0,0,0,0,29.43,1.7931,1.1213,-1
+K(Mal)-,NA,KC3H2O4-,aq,PSK99,NA,2006-08-24,HKF,cal,-232648,-268321,44.9,16.6,0,0,0,0,0,23.826,0.3468,0.9486,-1
+Cu(Mal),NA,CuC3H2O4,aq,PSK99,NA,2006-08-24,HKF,cal,-155944,-192837,17.6,8.9,0,0,0,0,0,11.9966,-1.2216,0.0735,0
+La(Mal)+,NA,LaC3H2O4+,aq,PSK99,NA,2006-08-24,HKF,cal,-334582,-376503,-9.2,-22.6,0,0,0,0,0,-1.3006,-7.6381,0.6911,1
+Gd(Mal)+,NA,GdC3H2O4+,aq,PSK99,NA,2006-08-24,HKF,cal,-329715,-371001,-4.4,-21.3,0,0,0,0,0,-1.1139,-7.3733,0.6223,1
+Lu(Mal)+,NA,LuC3H2O4+,aq,PSK99,NA,2006-08-24,HKF,cal,-330965,-374877,-17.3,-17.4,0,0,0,0,0,2.75,-6.5789,0.8111,1
+Yb(Mal)+,NA,YbC3H2O4+,aq,PSK99,NA,2006-08-24,HKF,cal,-324483,-367480,-12.1,-21.8,0,0,0,0,0,-0.4362,-7.4752,0.7384,1
+Th(Mal)+2,NA,ThC3H2O4+2,aq,PSK99,NA,2006-08-24,HKF,cal,-342153,-389489,-44.2,14.8,0,0,0,0,0,29.2591,-0.0197,1.7247,2
+UO2(Mal),NA,UO2C3H2O4,aq,PSK99,NA,2006-08-24,HKF,cal,-400814,-452438,21.3,23.7,0,0,0,0,0,20.202,1.7931,0.0174,0
+Ce(Mal)+,NA,CeC3H2O4+,aq,PSK99,NA,2006-08-24,HKF,cal,-331473,-373278,-5.2,-24,0,0,0,0,0,-2.6279,-7.9233,0.6305,1
+Nd(Mal)+,NA,NdC3H2O4+,aq,PSK99,NA,2006-08-24,HKF,cal,-331810,-373133,-3.7,-28.6,0,0,0,0,0,-5.5261,-8.8603,0.0603,1
+Sm(Mal)+,NA,SmC3H2O4+,aq,PSK99,NA,2006-08-24,HKF,cal,-330706,-372547,-5.9,-28.7,0,0,0,0,0,-5.313,-8.8807,0.6388,1
+Pr(Mal)+,NA,PrC3H2O4+,aq,PSK99,NA,2006-08-24,HKF,cal,-333756,-375646,-5.2,-33.1,0,0,0,0,0,-7.961,-9.777,0.6305,1
+Eu(Mal)+,NA,EuC3H2O4+,aq,PSK99,NA,2006-08-24,HKF,cal,-308524,-351636,-8.2,-22,0,0,0,0,0,-1.099,-7.5159,0.6732,1
+Tb(Mal)+,NA,TbC3H2O4+,aq,PSK99,NA,2006-08-24,HKF,cal,-331392,-374477,-9.2,-25.9,0,0,0,0,0,-3.2346,-8.3103,0.6911,1
+Dy(Mal)+,NA,DyC3H2O4+,aq,PSK99,NA,2006-08-24,HKF,cal,-330783,-373740,-8.4,-17.1,0,0,0,0,0,1.8472,-6.5178,0.6821,1
+Tm(Mal)+,NA,TmC3H2O4+,aq,PSK99,NA,2006-08-24,HKF,cal,-331888,-376252,-13.3,-19.7,0,0,0,0,0,0.8771,-7.0474,0.7483,1
+Ho(Mal)+,NA,HoC3H2O4+,aq,PSK99,NA,2006-08-24,HKF,cal,-333361,-377876,-13.5,-18.7,0,0,0,0,0,1.5473,-6.8437,0.7484,1
+Er(Mal)+,NA,ErC3H2O4+,aq,PSK99,NA,2006-08-24,HKF,cal,-331861,-376225,-13.5,-19.7,0,0,0,0,0,0.9612,-7.0407,0.7584,1
+Sc(Mal)+,NA,ScC3H2O4+,aq,PSK99,NA,2006-08-24,HKF,cal,-311096,-351728,-10.2,-20.8,0,0,0,0,0,-0.091,-7.2715,0.7096,1
+Fe(Mal)+,NA,FeC3H2O4+,aq,PSK99,NA,2006-08-24,HKF,cal,-174934,-215130,-10.5,-19.5,0,0,0,0,0,0.6708,-7.0067,0.7096,1
+Na(Succ)-,NA,NaC4H4O4-,aq,PSK99,NA,2006-08-24,HKF,cal,-228131,-273880,40.5,38.6,0,0,0,0,0,37.2808,4.8282,1.0158,-1
+K(Succ)-,NA,KC4H4O4-,aq,PSK99,NA,2006-08-24,HKF,cal,-233063,-276729,50.7,31.5,0,0,0,0,0,31.8262,3.382,0.8611,-1
+Ca(Succ),NA,CaC4H4O4,aq,PSK99,NA,2006-08-24,HKF,cal,-299556,-344864,24,22,0,0,0,0,0,18.8639,1.4468,-0.0234,0
+Cu(Succ),NA,CuC4H4O4,aq,PSK99,NA,2006-08-24,HKF,cal,-153453,-197474,26.3,23.8,0,0,0,0,0,19.6276,1.8135,-0.0583,0
+Zn(Succ),NA,ZnC4H4O4,aq,PSK99,NA,2006-08-24,HKF,cal,-203223,-249935,19.3,23.2,0,0,0,0,0,20.1623,1.6912,0.0477,0
+Cd(Succ),NA,CdC4H4O4,aq,PSK99,NA,2006-08-24,HKF,cal,-186515,-231329,28.1,26,0,0,0,0,0,20.6891,2.2616,-0.0855,0
+UO2(Succ),NA,UO2C4H4O4,aq,PSK99,NA,2006-08-24,HKF,cal,-399128,-457582,31,38.6,0,0,0,0,0,27.7064,4.8282,-0.1295,0
+Th(Succ)+2,NA,ThC4H4O4+2,aq,PSK99,NA,2006-08-24,HKF,cal,-342227,-397102,-36.5,29.7,0,0,0,0,0,37.0433,3.0153,1.6113,2
+Cu(Glut),NA,CuC5H6O4,aq,PSK99,NA,2006-08-24,HKF,cal,-152107,-207131,22,34.6,0,0,0,0,0,26.5015,4.0134,0.0068,0
+Zn(Glut),NA,ZnC5H6O4,aq,PSK99,NA,2006-08-24,HKF,cal,-202095,-259214,17,34,0,0,0,0,0,26.7828,3.8912,0.0825,0
+Cd(Glut),NA,CdC5H6O4,aq,PSK99,NA,2006-08-24,HKF,cal,-184704,-239925,25.8,36.8,0,0,0,0,0,27.3096,4.4616,-0.0507,0
+Ni(Glut),NA,NiC5H6O4,aq,PSK99,NA,2006-08-24,HKF,cal,-177781,-237520,5.4,28.6,0,0,0,0,0,25.0868,2.7912,0.2582,0
+NH4(Oxal)-,NA,NH4C2O4-,aq,PSK99,NA,2006-08-24,HKF,cal,-181345,-228018,45.3,22.7,0,0,0,0,0,27.3509,1.5894,0.9427,-1
+Mg(Oxal),NA,MgC2O4,aq,PSK99,NA,2006-08-24,HKF,cal,-274285,-305250,4.8,1.4,0,0,0,0,0,9.2216,-2.7493,0.2673,0
+Ca(Oxal),NA,CaC2O4,aq,PSK99,NA,2006-08-24,HKF,cal,-297573,-325221,18,-0.8,0,0,0,0,0,6.2612,-3.1975,0.0674,0
+Zn(Oxal),NA,ZnC2O4,aq,PSK99,NA,2006-08-24,HKF,cal,-202918,-233143,9.4,0.4,0,0,0,0,0,8.0532,-2.953,0.1976,0
+Cd(Oxal),NA,CdC2O4,aq,PSK99,NA,2006-08-24,HKF,cal,-185118,-214285,15.4,3.2,0,0,0,0,0,8.9346,-2.3827,0.1068,0
+Yb(Oxal)+,NA,YbC2O4+,aq,PSK99,NA,2006-08-24,HKF,cal,-324061,-357155,-11.5,-29.7,0,0,0,0,0,-5.1477,-9.0844,0.7287,1
+Ce(Oxal)+,NA,CeC2O4+,aq,PSK99,NA,2006-08-24,HKF,cal,-331596,-363955,-6.1,-31.9,0,0,0,0,0,-7.1182,-9.5325,0.6472,1
+Nd(Oxal)+,NA,NdC2O4+,aq,PSK99,NA,2006-08-24,HKF,cal,-331538,-363962,-6.5,-36.5,0,0,0,0,0,-9.8139,-10.4696,0.6472,1
+Eu(Oxal)+,NA,EuC2O4+,aq,PSK99,NA,2006-08-24,HKF,cal,-307296,-340878,-8.8,-29.9,0,0,0,0,0,-5.6544,-9.1251,0.6821,1
+Gd(Oxal)+,NA,GdC2O4+,aq,PSK99,NA,2006-08-24,HKF,cal,-329265,-361383,-6.3,-29.2,0,0,0,0,0,-5.5358,-8.9825,0.6472,1
+Ru(Oxal)+,NA,RuC2O4+,aq,PSK99,NA,2006-08-24,HKF,cal,-126482,-160160,-20.9,-15.8,0,0,0,0,0,4.1659,-6.253,0.8683,1
+Pa(Oxal)+2,NA,PaC2O4+2,aq,PSK99,NA,2006-08-24,HKF,cal,-320000,-356365,-40,7.6,0,0,0,0,0,24.5556,-1.4864,1.6668,2
+Th(Oxal)+2,NA,ThC2O4+2,aq,PSK99,NA,2006-08-24,HKF,cal,-344064,-380981,-41.5,6.9,0,0,0,0,0,24.3366,-1.629,1.6897,2
+U(Oxal)+2,NA,UC2O4+2,aq,PSK99,NA,2006-08-24,HKF,cal,-299498,-335905,-40.5,7.3,0,0,0,0,0,24.3797,-1.5475,1.6668,2
+UO2(Oxal),NA,UO2C2O4,aq,PSK99,NA,2006-08-24,HKF,cal,-394838,-439747,11.2,15.8,0,0,0,0,0,16.8508,0.1839,0.1704,0
+Y(Oxal)+,NA,YC2O4+,aq,PSK99,NA,2006-08-24,HKF,cal,-333796,-366418,-13.6,-29,0,0,0,0,0,-4.4891,-8.9418,0.7584,1
+Be(Oxal),NA,BeC2O4,aq,PSK99,NA,2006-08-24,HKF,cal,-258486,-287616,5.4,5.4,0,0,0,0,0,11.4898,-1.9345,0.2582,0
+Hg(Oxal),NA,HgC2O4,aq,PSK99,NA,2006-08-24,HKF,cal,-135958,-165076,21.3,8.9,0,0,0,0,0,11.5281,-1.2216,0.0174,0
+Cr(Oxal),NA,CrC2O4,aq,PSK99,NA,2006-08-24,HKF,cal,-206872,-235418,10.7,-0.5,0,0,0,0,0,7.3612,-3.1364,0.178,0
+Fe(Oxal),NA,FeC2O4,aq,PSK99,NA,2006-08-24,HKF,cal,-187214,-216233,10,-1.4,0,0,0,0,0,6.9223,-3.3197,0.1886,0
+La(Oxal)+,NA,LaC2O4+,aq,PSK99,NA,2006-08-24,HKF,cal,-332059,-363948,-8.2,-30.5,0,0,0,0,0,-6.0804,-9.2474,0.6732,1
+Tb(Oxal)+,NA,TbC2O4+,aq,PSK99,NA,2006-08-24,HKF,cal,-330479,-363938,-9.5,-29.1,0,0,0,0,0,-5.1099,-8.9622,0.6911,1
+Er(Oxal)+,NA,ErC2O4+,aq,PSK99,NA,2006-08-24,HKF,cal,-326540,-360868,-12.4,-27.4,0,0,0,0,0,-3.7182,-8.6159,0.7384,1
+Lu(Oxal)+,NA,LuC2O4+,aq,PSK99,NA,2006-08-24,HKF,cal,-330652,-364368,-15.7,-25.3,0,0,0,0,0,-2.0604,-8.1881,0.7895,1
+Cr(Oxal)+,NA,CrC2O4+,aq,PSK99,NA,2006-08-24,HKF,cal,-219365,-253960,-25.2,-15.9,0,0,0,0,0,4.6276,-6.2733,0.9306,1
+Ga(Oxal)+,NA,GaC2O4+,aq,PSK99,NA,2006-08-24,HKF,cal,-213318,-249539,-26.5,-19.5,0,0,0,0,0,2.7393,-7.0067,0.957,1
+Sc(Oxal)+,NA,ScC2O4+,aq,PSK99,NA,2006-08-24,HKF,cal,-308354,-340481,-14.3,-28.7,0,0,0,0,0,-4.2279,-8.8807,0.7686,1
+In(Oxal)+,NA,InC2O4+,aq,PSK99,NA,2006-08-24,HKF,cal,-194447,-228632,-15.6,-8.6,0,0,0,0,0,7.7267,-4.7863,0.7895,1
+Sm(Oxal)+,NA,SmC2O4+,aq,PSK99,NA,2006-08-24,HKF,cal,-327268,-359798,-7.3,-36.6,0,0,0,0,0,-9.729,-10.4899,0.6644,1
+Cs(Mal)-,NA,CsC3H2O4-,aq,PSK99,NA,2006-08-24,HKF,cal,-234261,-269659,50.7,8.3,0,0,0,0,0,18.2295,-1.3438,0.8611,-1
+NH4(Mal)-,NA,NH4C3H2O4-,aq,PSK99,NA,2006-08-24,HKF,cal,-184292,-240119,47.2,30.6,0,0,0,0,0,31.744,3.1986,0.9143,-1
+Sr(Mal),NA,SrC3H2O4,aq,PSK99,NA,2006-08-24,HKF,cal,-301413,-337769,24,4.6,0,0,0,0,0,8.6663,-2.0975,-0.0234,0
+Cr(Mal),NA,CrC3H2O4,aq,PSK99,NA,2006-08-24,HKF,cal,-209628,-247329,12.6,7.4,0,0,0,0,0,11.7505,-1.5271,0.1492,0
+Be(Mal),NA,BeC3H2O4,aq,PSK99,NA,2006-08-24,HKF,cal,-263425,-301710,7.3,13.3,0,0,0,0,0,15.8793,-0.3253,0.2294,0
+Fe(Mal),NA,FeC3H2O4,aq,PSK99,NA,2006-08-24,HKF,cal,-190569,-228744,11.9,6.5,0,0,0,0,0,11.3118,-1.7105,0.1598,0
+In(Mal)+,NA,InC3H2O4+,aq,PSK99,NA,2006-08-24,HKF,cal,-197039,-240379,-13.7,-0.7,0,0,0,0,0,12.0964,-3.1771,0.7584,1
+Y(Mal)+,NA,YC3H2O4+,aq,PSK99,NA,2006-08-24,HKF,cal,-334437,-346214,-11.7,-21.1,0,0,0,0,0,-0.1075,-7.3326,0.7287,1
+Ca(Mal),NA,CaC3H2O4,aq,PSK99,NA,2006-08-24,HKF,cal,-299291,-336094,19.9,7.1,0,0,0,0,0,10.9999,-1.5943,0.0825,0
+Ba(Mal),NA,BaC3H2O4,aq,PSK99,NA,2006-08-24,HKF,cal,-300901,-336014,30.7,2.3,0,0,0,0,0,6.3055,-2.566,-0.1446,0
+Mn(Mal),NA,MnC3H2O4,aq,PSK99,NA,2006-08-24,HKF,cal,-223349,-260016,18.1,10.5,0,0,0,0,0,12.5039,-0.8957,0.022,0
+Co(Mal),NA,CoC3H2O4,aq,PSK99,NA,2006-08-24,HKF,cal,-181890,-220607,10.7,6.8,0,0,0,0,0,11.4747,-1.6493,0.1583,0
+Ni(Mal),NA,NiC3H2O4,aq,PSK99,NA,2006-08-24,HKF,cal,-180254,-219729,8.2,2.9,0,0,0,0,0,9.8222,-2.4438,0.234,0
+Mg(Succ),NA,MgC4H4O4,aq,PSK99,NA,2006-08-24,HKF,cal,-275327,-323172,13.4,24.2,0,0,0,0,0,21.4953,1.8949,0.1371,0
+Ba(Succ),NA,BaC4H4O4,aq,PSK99,NA,2006-08-24,HKF,cal,-301248,-344085,37.4,17.2,0,0,0,0,0,14.3544,0.469,-0.2264,0
+La(Succ)+,NA,LaC4H4O4+,aq,PSK99,OBIGT.4,2006-08-24,HKF,cal,-333783,-382552,0.4,-7.7,0,0,0,0,0,6.2221,-4.603,0.5464,1
+NH4(Succ)-,NA,NH4C4H4O4-,aq,PSK99,OBIGT.4,2006-08-24,HKF,cal,-184830,-248381,53.9,5.5,0,0,0,0,0,16.1839,-1.9142,0.8127,-1
+Be(Succ),NA,BeC4H4O4,aq,PSK99,NA,2006-08-24,HKF,cal,-261329,-307338,14,28.2,0,0,0,0,0,23.7636,2.7097,0.128,0
+Fe(Succ)+,NA,FeC4H4O4+,aq,PSK99,NA,2006-08-24,HKF,cal,-180944,-230499,-9.3,-4.6,0,0,0,0,0,9.2484,-3.9715,0.6911,1
+Sc(Succ)+,NA,ScC4H4O4+,aq,PSK99,NA,2006-08-24,HKF,cal,-311593,-360599,-5.7,-5.9,0,0,0,0,0,8.049,-4.2363,0.6388,1
+Sr(Succ),NA,SrC4H4O4,aq,PSK99,NA,2006-08-24,HKF,cal,-305007,-349088,30.7,19.5,0,0,0,0,0,16.4919,0.9172,-0.1249,0
+Sm(Succ)+,NA,SmC4H4O4+,aq,PSK99,NA,2006-08-24,HKF,cal,-330384,-379793,1.3,-13.8,0,0,0,0,0,2.5301,-5.8456,0.5324,1
+Er(Succ)+,NA,ErC4H4O4+,aq,PSK99,NA,2006-08-24,HKF,cal,-331130,-382336,-3.8,-4.8,0,0,0,0,0,8.4222,-4.0123,0.6063,1
+U(Succ)+2,NA,UC4H4O4+2,aq,PSK99,NA,2006-08-24,HKF,cal,-298889,-352175,-31.9,30.1,0,0,0,0,0,36.6582,3.0968,1.5372,2
+Ba(Glut),NA,BaC5H6O4,aq,PSK99,NA,2006-08-24,HKF,cal,-300284,-350844,44.1,28,0,0,0,0,0,19.8355,2.669,-0.3278,0
+Mn(Glut),NA,MnC5H6O4,aq,PSK99,NA,2006-08-24,HKF,cal,-220699,-272813,31.5,36.2,0,0,0,0,0,26.2365,4.3393,-0.137,0
+Co(Glut),NA,CoC5H6O4,aq,PSK99,NA,2006-08-24,HKF,cal,-179472,-233636,24.1,32.5,0,0,0,0,0,25.005,3.5856,-0.025,0
+La(Glut)+,NA,LaC5H6O4+,aq,PSK99,NA,2006-08-24,HKF,cal,-333010,-389502,7.1,3.1,0,0,0,0,0,11.6926,-2.403,0.4437,1
+Y(Glut)+,NA,YC5H6O4+,aq,PSK99,NA,2006-08-24,HKF,cal,-333124,-390348,1.7,4.6,0,0,0,0,0,13.2562,-2.0975,0.5256,1
+Sc(Glut)+,NA,ScC5H6O4+,aq,PSK99,NA,2006-08-24,HKF,cal,-311666,-368395,1,4.9,0,0,0,0,0,13.5476,-2.0364,0.5394,1
+Th(Glut)+2,NA,ThC5H6O4+2,aq,PSK99,NA,2006-08-24,HKF,cal,-343991,-405398,-26.2,40.5,0,0,0,0,0,42.0857,5.2153,1.4574,2
+Ca(Glut),NA,CaC5H6O4,aq,PSK99,NA,2006-08-24,HKF,cal,-297828,-350078,33.3,32.8,0,0,0,0,0,24.0159,3.6468,-0.1643,0
+Pb(Glut),NA,PbC5H6O4,aq,PSK99,NA,2006-08-24,HKF,cal,-174065,-224383,45.4,27.6,0,0,0,0,0,19.4366,2.5875,-0.3475,0
+Fe(Glut)+,NA,FeC5H6O4+,aq,PSK99,NA,2006-08-24,HKF,cal,-179243,-236521,-2.6,6.2,0,0,0,0,0,12.9716,-1.7716,0.3794,1
+Sm(Glut)+,NA,SmC5H6O4+,aq,PSK99,NA,2006-08-24,HKF,cal,-328915,-386048,8,-3,0,0,0,0,0,8.0216,-3.6456,0.4322,1
+UO2(Glut),NA,UO2C5H6O4,aq,PSK99,NA,2006-08-24,HKF,cal,-397086,-466597,26.5,49.4,0,0,0,0,0,34.6054,7.0282,-0.0613,0
+Er(Glut)+,NA,ErC5H6O4+,aq,PSK99,NA,2006-08-24,HKF,cal,-330056,-393643,2.9,6,0,0,0,0,0,13.9087,-1.8123,0.5055,1
+Ca(Adip),NA,CaC6H8O4,aq,PSK99,NA,2006-08-24,HKF,cal,-294498,-354473,40,48.8,0,0,0,0,0,32.5446,6.906,-0.2657,0
+Ba(Adip),NA,BaC6H8O4,aq,PSK99,NA,2006-08-24,HKF,cal,-296040,-354324,50.8,44,0,0,0,0,0,28.3642,5.9282,-0.4293,0
+Co(Adip),NA,CoC6H8O4,aq,PSK99,NA,2006-08-24,HKF,cal,-174846,-236734,30.8,48.5,0,0,0,0,0,33.5335,6.8449,-0.1264,0
+Ni(Adip),NA,NiC6H8O4,aq,PSK99,NA,2006-08-24,HKF,cal,-172446,-235092,28.3,44.6,0,0,0,0,0,31.5645,6.0504,-0.0886,0
+Cu(Adip),NA,CuC6H8O4,aq,PSK99,NA,2006-08-24,HKF,cal,-147836,-209175,33.4,50.6,0,0,0,0,0,34.4353,7.2726,-0.1658,0
+Zn(Adip),NA,ZnC6H8O4,aq,PSK99,NA,2006-08-24,HKF,cal,-197865,-260417,31.4,50,0,0,0,0,0,34.3368,7.1504,-0.1355,0
+Cd(Adip),NA,CdC6H8O4,aq,PSK99,NA,2006-08-24,HKF,cal,-180774,-242268,37.4,52.8,0,0,0,0,0,35.218,7.7208,-0.2264,0
+La(Adip)+,NA,LaC6H8O4+,aq,PSK99,NA,2006-08-24,HKF,cal,-328984,-393200,13.8,19.1,0,0,0,0,0,20.2397,0.8561,0.3444,1
+Pb(Adip),NA,PbC6H8O4,aq,PSK99,NA,2006-08-24,HKF,cal,-169999,-228040,52.1,43.6,0,0,0,0,0,27.9653,5.8467,-0.449,0
+Sc(Adip)+,NA,ScC6H8O4+,aq,PSK99,NA,2006-08-24,HKF,cal,-308486,-372939,7.7,20.9,0,0,0,0,0,22.0765,1.2227,0.4379,1
+UO2(Adip),NA,UO2C6H8O4,aq,PSK99,NA,2006-08-24,HKF,cal,-393770,-471004,33.2,65.4,0,0,0,0,0,43.1342,10.2874,-0.1628,0
+Th(Adip)+2,NA,ThC6H8O4+2,aq,PSK99,NA,2006-08-24,HKF,cal,-335668,-404798,-19.5,56.5,0,0,0,0,0,50.6089,8.4745,1.3552,2
+U(Adip)+2,NA,UC6H8O4+2,aq,PSK99,NA,2006-08-24,HKF,cal,-293872,-362605,-18.5,56.9,0,0,0,0,0,50.6956,8.5559,1.3375,2
+UO2(Pime),NA,UO2C7H10O4,aq,PSK99,NA,2006-08-24,HKF,cal,-393281,-478239,39.9,83.3,0,0,0,0,0,52.7765,13.9336,-0.2642,0
+Li(Oxal)-,NA,LiC2O4-,aq,PSK99,NA,2006-08-24,HKF,cal,-232103,-260234,29,20.9,0,0,0,0,0,28.3621,1.2227,1.1898,-1
+Sr(Oxal),NA,SrC2O4,aq,PSK99,NA,2006-08-24,HKF,cal,-299844,-327046,22.1,-3.4,0,0,0,0,0,4.2183,-3.7271,0.0053,0
+Ba(Oxal),NA,BaC2O4,aq,PSK99,NA,2006-08-24,HKF,cal,-299132,-325090,28.8,-5.6,0,0,0,0,0,2.0807,-4.1725,-0.0961,0
+Fe(Succ),NA,FeC4H4O4,aq,PSK99,NA,2006-08-24,HKF,cal,-190155,-236054,18.6,21.4,0,0,0,0,0,19.1958,1.3246,0.0583,0
+Li(Succ)-,NA,LiC4H4O4-,aq,PSK99,NA,2006-08-24,HKF,cal,-235383,-280393,37.6,43.7,0,0,0,0,0,40.6322,5.8671,1.0592,-1
+Cr(Succ),NA,CrC4H4O4,aq,PSK99,NA,2006-08-24,HKF,cal,-207493,-252918,19.3,22.3,0,0,0,0,0,19.6347,1.5079,0.0477,0
+Na(Glut)-,NA,NaC5H6O4-,aq,PSK99,NA,2006-08-24,HKF,cal,-227181,-279214,52,49.4,0,0,0,0,0,42.1545,7.0282,0.8417,-1
+K(Glut)-,NA,KC5H6O4-,aq,PSK99,NA,2006-08-24,HKF,cal,-232067,-282988,58.9,42.3,0,0,0,0,0,37.1189,5.5819,0.7371,-1
+Li(Glut)-,NA,LiC5H6O4-,aq,PSK99,NA,2006-08-24,HKF,cal,-234473,-287207,44.3,54.5,0,0,0,0,0,46.1157,8.067,0.958,-1
+Cr(Glut),NA,CrC5H6O4,aq,PSK99,NA,2006-08-24,HKF,cal,-205917,-259066,26,33.1,0,0,0,0,0,25.116,3.7079,-0.0537,0
+Fe(Glut),NA,FeC5H6O4,aq,PSK99,NA,2006-08-24,HKF,cal,-188527,-242149,25.3,32.2,0,0,0,0,0,24.6773,3.5245,-0.0431,0
+Mg(Glut),NA,MgC5H6O4,aq,PSK99,NA,2006-08-24,HKF,cal,-274469,-330037,20.1,35,0,0,0,0,0,26.9765,4.0949,0.0356,0
+Sr(Glut),NA,SrC5H6O4,aq,PSK99,NA,2006-08-24,HKF,cal,-300514,-352318,37.4,30.2,0,0,0,0,0,21.9732,3.1171,-0.2264,0
+Na(Adip)-,NA,NaC6H8O4-,aq,PSK99,NA,2006-08-24,HKF,cal,-223101,-282857,58.7,25.4,0,0,0,0,0,27.2406,2.1394,0.7402,-1
+K(Adip)-,NA,KC6H8O4-,aq,PSK99,NA,2006-08-24,HKF,cal,-227987,-286631,65.6,18.3,0,0,0,0,0,22.2054,0.6931,0.6356,-1
+Li(Adip)-,NA,LiC6H8O4-,aq,PSK99,NA,2006-08-24,HKF,cal,-230393,-290850,51,70.5,0,0,0,0,0,54.6467,11.3262,0.8568,-1
+Mg(Adip),NA,MgC6H8O4,aq,PSK99,NA,2006-08-24,HKF,cal,-270712,-334004,26.8,51,0,0,0,0,0,35.5052,7.3541,-0.0659,0
+Fe(Adip),NA,FeC6H8O4,aq,PSK99,NA,2006-08-24,HKF,cal,-184250,-245597,32,48.2,0,0,0,0,0,33.206,6.7837,-0.1446,0
+Mn(Adip),NA,MnC6H8O4,aq,PSK99,NA,2006-08-24,HKF,cal,-217414,-277252,38.2,52.2,0,0,0,0,0,34.7653,7.5985,-0.2385,0
+Sr(Adip),NA,SrC6H8O4,aq,PSK99,NA,2006-08-24,HKF,cal,-296914,-356443,44.1,46.2,0,0,0,0,0,30.5019,6.3763,-0.3278,0
+Cr(Adip),NA,CrC6H8O4,aq,PSK99,NA,2006-08-24,HKF,cal,-201745,-262618,32.7,49.1,0,0,0,0,0,33.6447,6.9671,-0.1552,0
+cyclohexane,CYHEX,C6H12,aq,PS01,NA,2011-02-19,HKF,cal,10780,-37400,34,122.904,87,39.67,-4.3,-120.7,2.39,90.82,18.64,-0.39,0
+benzene,NA,C6H6,aq,PS01,NA,2000-10-04,HKF,cal,32010,12220,35.6,88.43,83,36.09,-15.77,-115.92,10.76,66.92,9.8,-0.25,0
+perchloroethylene,PCE,C2Cl4,aq,HS99,NA,2012-05-01,HKF,cal,7483,-12995,40.7,160,91.1,14.1804,26.8436,-4.8012,-3.8886,98.5546,29.5574,-0.15,0
+trichloroethylene,TCE,C2HCl3,aq,HS99,NA,2012-05-01,HKF,cal,6061,-11852,38.26,135,81.3,12.8394,23.5678,-3.5109,-3.7532,83.9031,24.4649,-0.15,0
+"1,1-dichloroethylene","1,1-DCE",C2H2Cl2,aq,HS99,NA,2012-05-01,HKF,cal,7726,-6739,38.78,95,68.2,11.0468,19.1914,-1.7922,-3.5723,60.4606,16.3169,-0.15,0
+"cis-1,2-dichloroethylene","cis-1,2-DCE",C2H2Cl2,aq,HS99,NA,2012-05-01,HKF,cal,6620,-7712,39.23,95,68.2,11.0468,19.1914,-1.7922,-3.5723,60.4606,16.3169,-0.15,0
+"trans-1,2-dichloroethylene","trans-1,2-DCE",C2H2Cl2,aq,HS99,NA,2012-05-01,HKF,cal,7700,-6950,38.16,95,68.2,11.0468,19.1914,-1.7922,-3.5723,60.4606,16.3169,-0.15,0
+"vinyl chloride",VC,C2H3Cl,aq,HS99,NA,2012-05-01,HKF,cal,12785,-4551,18.11,45,55.8,9.35,15.0507,-0.1702,-3.4011,31.1575,6.1319,-0.15,0
+methanethiol,NA,CH3SH,aq,SR04,NA,2006-08-25,HKF,cal,-1840,-11650,38.6,58.7,52.97,8.5523,23.51,-25.8188,-3.7509,62.0673,-5.5753,-0.8704,0
+ethanethiol,NA,C2H5SH,aq,SR04,NA,2006-08-25,HKF,cal,-1100,-17820,45.5,79.9,67.77,10.7143,28.3927,-26.8467,-3.9528,80.0173,-3.8792,-0.8543,0
+n-propanethiol,NA,C3H7SH,aq,SR04,NA,2006-08-25,HKF,cal,1380,-23320,53.9,101.1,83.57,12.8901,33.3639,-28.1086,-4.1583,97.9674,-2.2323,-0.8382,0
+n-butanethiol,NA,C4H9SH,aq,SR04,NA,2006-08-25,HKF,cal,3560,-28630,61.3,122.3,99.37,15.0522,38.2464,-29.177,-4.3601,115.9174,0.5357,-0.822,0
+n-pentanethiol,NA,C5H11SH,aq,SR04,NA,2006-08-25,HKF,cal,6150,-34530,66.6,143.5,115.17,17.2279,43.1557,-30.2409,-4.5631,133.8675,1.1112,-0.8059,0
+n-hexanethiol,NA,C6H13SH,aq,SR04,NA,2006-08-25,HKF,cal,7930,-40200,73.3,164.7,130.97,19.39,48.1004,-31.4671,-4.7675,151.8175,2.8073,-0.7898,0
+n-heptanethiol,NA,C7H15SH,aq,SR04,NA,2006-08-25,HKF,cal,9980,-45870,80,185.9,146.77,21.5657,53.0097,-32.5313,-4.9704,169.7675,4.4542,-0.7737,0
+n-octanethiol,NA,C8H17SH,aq,SR04,NA,2006-08-25,HKF,cal,12030,-51540,86.7,207.1,162.57,23.7278,57.8922,-33.5994,-5.1723,187.7176,6.1503,-0.7576,0
+n-nonanethiol,NA,C9H19SH,aq,SR04,NA,2006-08-25,HKF,cal,14080,-57210,93.4,228.3,178.37,25.8899,62.8369,-34.8256,-5.3767,205.6676,7.7972,-0.7415,0
+n-decanethiol,NA,C10H21SH,aq,SR04,NA,2006-08-25,HKF,cal,16130,-62880,100.1,249.5,194.17,28.0656,67.7462,-35.8899,-5.5796,223.6177,9.4938,-0.7253,0
+n-undecanethiol,NA,C11H23SH,aq,SR04,NA,2006-08-25,HKF,cal,18180,-68550,106.8,270.7,209.97,30.2277,72.6287,-36.9579,-5.7815,241.5677,11.1407,-0.7092,0
+n-dodecanethiol,NA,C12H25SH,aq,SR04,NA,2006-08-25,HKF,cal,20230,-74220,113.5,291.9,225.77,32.4035,77.5999,-38.1798,-5.987,259.5177,12.8368,-0.6931,0
+adenine,NA,C5H5N5,aq,LH06a,LCT17,2017-07-26,HKF,cal,74770,31235,53.41,51.63,90.6,23.53,0,-17.75,0,48.54,-3.318,-1.093,0
+guanine,NA,C5H5N5O,aq,LH06a,NA,2017-03-03,HKF,cal,16702,-34803,51.19,60.06,97.9,23.298,7.4602,-5.4837,-3.4136,90.14,-15.87,0.23,0
+cytosine,NA,C4H5N3O,aq,LH06a,NA,2003-02-03,HKF,cal,-8411,-46915,47.64,41.81,73.35,17.3106,5.8612,6.6034,-5.2201,70.51,-13.36,0.17,0
+thymine,NA,C5H6N2O2,aq,LH06a,NA,2003-02-03,HKF,cal,-61315,-104969,48.96,56.93,88.04,21.2655,7.2705,-1.0309,-5.0944,83.2,-12.39,0.12,0
+uracil,NA,C4H4N2O2,aq,LH06a,NA,2003-02-03,HKF,cal,-59734,-94587,45.88,36.19,71.55,17.5038,5.9312,-1.6074,-4.3091,56.57,-9.4,0.14,0
+ribose,NA,C5H10O5,aq,LH06a,NA,2003-02-03,HKF,cal,-179739,-247132,59.53,66.46,95.71,22.6455,7.293,-5.3875,-3.4054,134.7,-32.82,0.17,0
+deoxyribose,NA,C5H10O4,aq,LH06a,NA,2003-02-03,HKF,cal,-144433,-205037,57.82,56.16,94.65,22.537,7.2652,-5.3715,-3.404,124.4,-32.82,0.17,0
+adenosine,NA,C10H13N5O4,aq,LH06a,NA,2003-02-03,HKF,cal,-46499,-148490,87.19,120.3,170.7,39.5452,12.901,8.9651,-8.8169,163.2,-20.1,0.23,0
+cytidine,NA,C9H13N3O5,aq,LH06a,NA,2003-02-03,HKF,cal,-130179,-226640,83.09,96.38,153.3,36.3116,7.996,7.5934,-6.5938,132.6,-16.3,0.34,0
+guanosine,NA,C10H13N5O5,aq,LH06a,NA,2003-02-03,HKF,cal,-105568,-214528,88.33,124.9,174.2,42.2627,8.3757,-2.4562,-5.8937,169.3,-20.1,0.39,0
+thymidine,NA,C10H14N2O6,aq,LH06a,NA,2003-02-03,HKF,cal,-183083,-284694,84.42,110.5,167.4,38.1602,10.959,12.395,-7.1879,143.4,-14.9,0.29,0
+uridine,NA,C9H12N2O6,aq,LH06a,NA,2003-02-03,HKF,cal,-181502,-274312,81.34,95.14,151.8,36.1528,7.091,5.1259,-5.6836,131.8,-16.65,0.31,0
+deoxyadenosine,NA,C10H13N5O3,aq,LH06a,NA,2003-02-03,HKF,cal,-11193,-106386,85.48,111.2,170,38.0314,16.957,15.1636,-10.834,154.2,-20.1,0.23,0
+deoxycytidine,NA,C9H13N3O4,aq,LH06a,NA,2006-09-24,HKF,cal,-96652,-184534,87.35,87.28,154,35.8171,9.7174,7.4022,-6.5327,123.5,-16.3,0.34,0
+deoxyguanosine,NA,C10H13N5O4,aq,LH06a,NA,2003-02-03,HKF,cal,-71539,-176273,77.99,115.8,173.2,39.4526,15.498,14.2847,-10.569,160.3,-20.1,0.39,0
+deoxythymidine,NA,C10H14N2O5,aq,LH06a,NA,2003-02-03,HKF,cal,-149556,-242588,88.68,101.4,167.5,38.8728,11.451,-7.7797,-3.6098,134.4,-14.9,0.29,0
+deoxyuridine,NA,C9H12N2O5,aq,LH06a,NA,2003-02-03,HKF,cal,-147975,-232206,85.59,86.04,151.2,35.5945,9.6188,3.5015,-6.2803,122.8,-16.65,0.31,0
+AMP-2,AMP2-,C10H12N5O7P-2,aq,LH06a,NA,2017-03-08,HKF,cal,-247417,-389148,52.89,61.68,161.03,2.3198,108.81,-18.734,-1.7194,130.2,-19.82,3.1,-2
+HAMP-,HAMP-,C10H13N5O7P-,aq,LH06a,NA,2017-03-08,HKF,cal,-255617,-388308,83.21,114.39,187.55,2.4065,126.25,-19.139,-2.4403,188,-22.3,3.1,-1
+H2AMP,+H2AMP-,C10H14N5O7P,aq,LH06a,NA,2017-03-08,HKF,cal,-260817,-392608,86.23,120.01,187.02,2.3993,124.81,-19.105,-2.3806,181.6,-19.1,2.5,0
+CMP-2,CMP2-,C9H12N3O8P-2,aq,LH06a,NA,2017-03-08,HKF,cal,-331097,-467460,48.24,37.71,142.39,2.2606,96.923,-18.459,-1.2278,101.1,-16.4,3.3,-2
+HCMP-,HCMP-,C9H13N3O8P1-,aq,LH06a,NA,2017-03-08,HKF,cal,-340147,-466110,83.09,90.6,168.91,2.3474,114.36,-18.863,-1.9487,158.8,-18.76,3.3,-1
+H2CMP,+H2CMP-,C9H14N3O8P,aq,LH06a,NA,2017-03-08,HKF,cal,-345337,-470410,86.11,96.06,168.37,2.3411,113.1,-18.834,-1.8965,154.1,-16.01,2.8,0
+GMP-2,GMP2-,C10H12N5O8P-2,aq,LH06a,NA,2017-03-08,HKF,cal,-306486,-455676,52.39,65.81,159.8,2.3194,108.74,-18.733,-1.7163,140.8,-21.21,3.5,-2
+HGMP-,HGMP-,C10H13N5O8P-,aq,LH06a,NA,2017-03-08,HKF,cal,-315586,-454226,87.77,118.45,186.32,2.4062,126.18,-19.137,-2.4372,198.5,-23.7,3.5,-1
+H2GMP,+H2GMP-,C10H14N5O8P,aq,LH06a,NA,2017-03-08,HKF,cal,-320786,-458526,90.79,123.82,185.79,2.399,124.73,-19.104,-2.3774,192.3,-20.7,2.9,0
+TMP-2,TMP2-,C10H13N2O9P-2,aq,LH06a,NA,2017-03-08,HKF,cal,-384001,-525514,49.58,51.85,155.97,2.3042,105.68,-18.662,-1.5896,111,-14.76,3.2,-2
+HTMP-,HTMP-,C10H14N2O9P-,aq,LH06a,NA,2017-03-08,HKF,cal,-393021,-524279,83.97,104.8,182.49,2.3909,123.11,-19.066,-2.3105,168.7,-17.1,3.2,-1
+H2TMP,+H2TMP-,C10H15N2O9P,aq,LH06a,NA,2017-03-08,HKF,cal,-398221,-528579,86.99,110.62,181.97,2.3838,121.67,-19.033,-2.251,162.3,-13.76,2.6,0
+UMP-2,UMP2-,C9H11N2O9P-2,aq,LH06a,NA,2017-03-08,HKF,cal,-382420,-515132,46.49,36.19,141.33,2.2572,96.226,-18.442,-1.199,101.1,-17.15,3.3,-2
+HUMP-,HUMP-,C9H12N2O9P-,aq,LH06a,NA,2017-03-08,HKF,cal,-391470,-514012,80.6,89.05,167.85,2.3439,113.66,-18.847,-1.9199,158.8,-19.52,3.3,-1
+H2UMP,+H2UMP-,C9H13N2O9P,aq,LH06a,NA,2017-03-08,HKF,cal,-396670,-518312,83.62,94.7,167.31,2.3367,112.22,-18.813,-1.8601,152.5,-16.32,2.7,0
+dAMP-2,dAMP2-,C10H12N5O6P-2,aq,LH06a,NA,2017-03-08,HKF,cal,-212111,-347206,50.63,53.02,160.05,2.3166,108.17,-18.72,-1.6929,121.5,-19.8,3.1,-2
+dHAMP-,dHAMP-,C10H13N5O6P-,aq,LH06a,NA,2017-03-08,HKF,cal,-221205,-346166,84.61,105.7,186.57,2.4033,125.61,-19.124,-2.4138,179.3,-22.32,3.1,-1
+dH2AMP,d+H2AMP-,C10H14N5O6P,aq,LH06a,NA,2017-03-08,HKF,cal,-226401,-350466,87.62,111.28,186.05,2.3962,124.17,-19.091,-2.3543,172.9,-19.12,2.5,0
+dCMP-2,dCMP2-,C9H12N3O7P-2,aq,LH06a,NA,2017-03-08,HKF,cal,-297270,-425354,52.5,28.13,144.34,2.2679,98.389,-18.493,-1.2884,94.34,-17.34,3.4,-2
+dHCMP-,dHCMP-,C9H13N3O7P-,aq,LH06a,NA,2007-11-13,HKF,cal,-306660,-424314,86.48,80.1,170.8,2.3547,115.83,-18.987,-2.0093,152,-19.74,3.4,-1
+dH2CMP,d+H2CMP-,C9H14N3O7P,aq,LH06a,NA,2017-03-08,HKF,cal,-311860,-428614,89.5,86.59,170.32,2.3475,114.38,-18.864,-1.9495,145.7,-16.54,2.8,0
+dGMP-2,dGMP2-,C10H12N5O7P-2,aq,LH06a,NA,2017-03-08,HKF,cal,-272457,-417092,43.15,56.41,158.23,2.3143,107.71,-18.709,-1.6736,131.4,-21.21,3.5,-2
+dHGMP-,dHGMP-,C10H13N5O7P-,aq,LH06a,NA,2017-03-08,HKF,cal,-281547,-416052,77.13,109.06,184.75,2.401,125.15,-19.113,-2.3945,189.1,-23.7,3.5,-1
+dH2GMP,d+H2GMP-,C10H14N5O7P,aq,LH06a,NA,2017-03-08,HKF,cal,-286747,-420352,80.14,114.46,184.22,2.3938,123.7,-19.08,-2.3347,182.9,-20.67,2.9,0
+dTMP-2,dTMP2-,C10H13N2O8P-2,aq,LH06a,NA,2017-03-08,HKF,cal,-350474,-483408,53.83,43.05,156.72,2.3066,106.17,-18.673,-1.61,102.2,-14.76,3.2,-2
+dHTMP-,dHTMP-,C10H14N2O8P-,aq,LH06a,NA,2017-03-08,HKF,cal,-359564,-482368,87.81,96,183.24,2.3934,123.61,-19.078,-2.3309,159.9,-17.1,3.2,-1
+dH2TMP,d+H2TMP-,C10H15N2O8P,aq,LH06a,NA,2017-03-08,HKF,cal,-364764,-486668,90.83,101.82,183.72,2.3862,122.17,-19.044,-2.2714,153.5,-13.76,2.6,0
+dUMP-2,dUMP2-,C9H11N2O8P-2,aq,LH06a,NA,2007-11-13,HKF,cal,-348893,-473026,50.75,27.36,140.78,2.2549,95.772,-18.432,-1.118,92.27,-17.15,3.3,-2
+dHUMP-,dHUMP-,C9H12N2O8P-,aq,LH06a,NA,2007-11-13,HKF,cal,-357983,-471986,84.73,78.34,167.16,2.3417,113.21,-18.836,-1.9011,145,-19.55,3.3,-1
+dH2UMP,d+H2UMP-,C9H13N2O8P,aq,LH06a,NA,2017-03-08,HKF,cal,-363183,-476286,87.74,85.83,166.62,2.3345,111.76,-18.803,-1.8413,143.7,-16.35,2.7,0
+ADP-3,ADP3-,C10H12N5O10P2-3,aq,LH06a,NA,2017-03-08,HKF,cal,-452649,-624106,52.17,41.54,191.72,2.4286,130.68,-19.242,-2.6233,128.7,-24.87,4,-3
+HADP-2,HADP2-,C10H13N5O10P2-2,aq,LH06a,NA,2017-03-08,HKF,cal,-462549,-623266,88.2,107.59,202.95,2.4633,137.657,-19.403,-2.9117,186.2,-21.65,3.8,-2
+H2ADP-,+H2ADP2-,C10H14N5O10P2-,aq,LH06a,NA,2017-03-08,HKF,cal,-468249,-627666,92.56,136.4,202.41,2.4533,135.665,-19.357,-2.8294,193.1,-14.87,2.9,-1
+H3ADP,+H3ADP1,C10H15N5O10P2,aq,LH06a,NA,2017-03-08,HKF,cal,-470749,-625106,109.53,169.36,207.55,2.4543,135.848,-19.361,-2.837,204,-11.89,1.2,0
+CDP-3,CDP3-,C9H12N3O11P2-3,aq,LH06a,NA,2017-03-08,HKF,cal,-536329,-702338,47.8,18.49,173.36,2.3692,118.752,-18.965,-2.1302,99.37,-21.42,4.1,-3
+HCDP-2,HCDP2-,C9H13N3O11P2-2,aq,LH06a,NA,2017-03-08,HKF,cal,-546119,-700998,85.13,83.59,184.3,2.4041,125.762,-19.128,-2.42,157.1,-18.25,4,-2
+H2CDP-,+H2CDP2-,C9H14N3O11P2-,aq,LH06a,NA,2017-03-08,HKF,cal,-551819,-705398,89.49,112.41,183.77,2.3942,123.77,-19.081,-2.3376,164,-11.48,3.1,-1
+H3CDP,+H3CDP1-,C9H15N3O11P2,aq,LH06a,NA,2017-03-08,HKF,cal,-554319,-702838,106.64,145.32,188.96,2.3951,123.96,-19.086,-2.3255,175,-8.545,1.4,0
+GDP-3,GDP3-,C10H12N5O11P2-3,aq,LH06a,NA,2017-03-08,HKF,cal,-511718,-690384,52.51,45.87,190.49,2.4273,130.437,-19.236,-2.6133,137.7,-25.78,4.3,-3
+HGDP-2,HGDP2-,C10H13N5O11P2-2,aq,LH06a,NA,2017-03-08,HKF,cal,-521518,-688904,90.34,111.91,201.71,2.4619,137.394,-19.397,-2.9009,195,-22.49,4.1,-2
+H2GDP-,+H2GDP2-,C10H14N5O11P2-,aq,LH06a,NA,2017-03-08,HKF,cal,-527218,-693304,94.7,140.73,201.18,2.452,135.402,-19.351,-2.8185,201.8,-15.7,3.2,-1
+H3GDP,+H3GDP1-,C10H15N5O11P2,aq,LH06a,NA,2017-03-08,HKF,cal,-529718,-690744,111.68,173.68,206.33,2.4525,135.5,-19.353,-2.8226,212,-12.6,1.4,0
+TDP-3,TDP3-,C10H13N2O12P2-3,aq,LH06a,NA,2017-03-08,HKF,cal,-589233,-760392,49.13,31.84,186.68,2.4128,127.511,-19.168,-2.4923,109.2,-19.67,4.1,-3
+HTDP-2,HTDP2-,C10H14N2O12P2-2,aq,LH06a,NA,2017-03-08,HKF,cal,-599033,-759182,86.06,97.83,197.9,2.4477,134.521,-19.331,-2.7821,167,-16.54,3.9,-2
+H2TDP-,+H2TDP2-,C10H15N2O12P2-,aq,LH06a,NA,2017-03-08,HKF,cal,-604733,-763582,90.42,126.65,197.37,2.4377,132.528,-19.284,-2.6997,173.9,-9.78,3,-1
+H3TDP,+H3TDP1-,C10H16N2O12P2,aq,LH06a,NA,2017-03-08,HKF,cal,-607233,-761022,107.39,159.63,202.5,2.4382,132.62,-19.287,-2.7035,184,-6.602,1.2,0
+UDP-3,UDP3-,C9H11N2O12P2-3,aq,LH06a,NA,2017-03-08,HKF,cal,-587652,-750010,46.04,16.08,172.03,2.3658,118.055,-18.949,-2.1014,99.37,-22.16,4.2,-3
+HUDP-2,HUDP2-,C9H12N2O12P2-2,aq,LH06a,NA,2017-03-08,HKF,cal,-597432,-748930,82.47,82.09,183.24,2.4006,125.065,-19.111,-2.3912,157.1,-18.99,4,-2
+H2UDP-,+H2UDP2-,C9H13N2O12P2-,aq,LH06a,NA,2017-03-08,HKF,cal,-603132,-753330,86.83,110.91,182.71,2.3907,123.073,-19.065,-2.3088,164,-12.22,3.1,-1
+H3UDP,+H3UDP1-,C9H14N2O12P2,aq,LH06a,NA,2017-03-08,HKF,cal,-605632,-750770,103.8,143.87,187.85,2.3912,123.171,-19.067,-2.3129,174.2,-9.078,1.3,0
+dADP-3,dADP3-,C10H12N5O9P2-3,aq,LH06a,NA,2017-03-08,HKF,cal,-417343,-582164,49.91,32.91,190.75,2.4254,130.043,-19.227,-2.597,120,-24.87,4,-3
+dHADP-2,dHADP2-,C10H13N5O9P2-2,aq,LH06a,NA,2017-03-08,HKF,cal,-427243,-581324,85.94,98.91,201.98,2.4601,137.019,-19.389,-2.8854,177.5,-21.65,3.8,-2
+dH2ADP-,+dH2ADP2-,C10H14N5O9P2-,aq,LH06a,NA,2017-03-08,HKF,cal,-432943,-585742,90.3,127.72,201.44,2.4502,135.027,-19.342,-2.803,184.4,-14.87,2.9,-1
+dH3ADP,+dH3ADP1-,C10H15N5O9P2,aq,LH06a,NA,2017-03-08,HKF,cal,-435443,-583164,107.27,160.66,206.58,2.4511,135.21,-19.347,-2.8106,195.2,-11.89,1.2,0
+dCDP-3,dCDP3-,C9H12N3O10P2-3,aq,LH06a,NA,2017-03-08,HKF,cal,-502802,-660232,52.05,10.69,175.45,2.3761,120.127,-18.997,-2.187,91.57,-21.42,4.1,-3
+dHCDP-2,dHCDP2-,C9H13N3O10P2-2,aq,LH06a,NA,2017-03-08,HKF,cal,-512592,-658892,89.39,74.99,186.25,2.4105,127.044,-19.157,-2.473,148.5,-18.25,4,-2
+dH2CDP-,+dH2CDP2-,C9H14N3O10P2-,aq,LH06a,NA,2017-03-08,HKF,cal,-518292,-663292,93.75,103.81,185.72,2.4006,125.052,-19.111,-2.3906,155.4,-11.48,3.1,-1
+dH3CDP,+dH3CDP1-,C9H15N3O10P2,aq,LH06a,NA,2017-03-08,HKF,cal,-520792,-660732,110.72,135.91,190.73,2.401,125.15,-19.113,-2.3947,165.6,-8.545,1.4,0
+dGDP-3,dGDP3-,C10H12N5O10P2-3,aq,LH06a,NA,2017-03-08,HKF,cal,-477689,-651800,43.27,36.48,188.92,2.4222,129.405,-19.212,-2.5706,128.3,-25.78,4.3,-3
+dHGDP-2,dHGDP2-,C10H13N5O10P2-2,aq,LH06a,NA,2017-03-08,HKF,cal,-487489,-650320,81.11,102.51,200.14,2.4568,136.362,-19.373,-2.8582,185.6,-22.49,4.1,-2
+dH2GDP-,+dH2GDP2-,C10H14N5O10P2-,aq,LH06a,NA,2017-03-08,HKF,cal,-493189,-654720,85.47,131.33,199.61,2.4469,134.369,-19.327,-2.7758,192.4,-15.7,3.2,-1
+dH3GDP,+dH3GDP1,C10H15N5O10P2,aq,LH06a,NA,2017-03-08,HKF,cal,-495689,-652160,102.44,164.28,204.76,2.4474,134.467,-19.329,-2.7799,202.6,-12.6,1.4,0
+dTDP-3,dTDP3-,C10H13N2O11P2-3,aq,LH06a,NA,2017-03-08,HKF,cal,-555706,-718286,53.39,22.98,187.42,2.4152,127.998,-19.179,-2.5124,100.4,-19.67,4.1,-3
+dHTDP-2,dHTDP2-,C10H14N2O11P2-2,aq,LH06a,NA,2017-03-08,HKF,cal,-565506,-717076,90.31,88.99,198.65,2.4501,135.014,-19.342,-2.8025,158.1,-16.54,3.9,-2
+dH2TDP-,+dH2TDP2-,C10H15N2O11P2-,aq,LH06a,NA,2017-03-08,HKF,cal,-571206,-721476,94.67,117.81,198.12,2.4402,133.021,-19.296,-2.7201,165,-9.78,3,-1
+dH3TDP,+dH3TDP1-,C10H16N2O11P2,aq,LH06a,NA,2017-03-08,HKF,cal,-573706,-718916,111.65,150.79,203.25,2.4406,133.113,-19.298,-2.7239,175.1,-6.602,1.2,0
+dUDP-3,dUDP-3,C9H11N2O11P2-3,aq,LH06a,NA,2017-03-08,HKF,cal,-554125,-707904,50.3,7.25,171.34,2.3635,117.602,-18.938,-2.0827,90.54,-22.16,4.2,-3
+dHUDP-2,dHUDP2-,C9H12N2O11P2-2,aq,LH06a,NA,2017-03-08,HKF,cal,-563905,-706824,86.73,73.26,182.55,2.3984,124.611,-19.101,-2.3724,148.3,-18.99,4,-2
+dH2UDP-,+dH2UDP2-,C9H13N2O11P2-,aq,LH06a,NA,2017-03-08,HKF,cal,-569605,-711224,91.09,102.08,182.02,2.3885,122.619,-19.055,-2.2901,155.2,-12.22,3.1,-1
+dH3UDP,+dH3UDP1-,C9H14N2O11P2,aq,LH06a,NA,2017-03-08,HKF,cal,-572105,-708664,108.06,135.04,187.16,2.3889,122.717,-19.057,-2.2941,165.3,-9.078,1.3,0
+ATP-4,ATP4-,C10H12N5O13P3-4,aq,LH06a,NA,2017-03-08,HKF,cal,-657038,-859264,47.96,21.34,196.77,2.454,135.79,-19.36,-2.8345,128.4,-30.27,5,-4
+HATP-3,HATP3-,C10H13N5O13P3-3,aq,LH06a,NA,2017-03-08,HKF,cal,-667538,-857864,87.87,92.83,212.26,2.5037,145.79,-19.592,-3.2479,199.2,-30.37,4.9,-3
+H2ATP-2,+H2ATP3-,C10H14N5O13P3-2,aq,LH06a,NA,2017-03-08,HKF,cal,-673738,-861764,95.59,133.39,211.73,2.5002,145.08,-19.576,-3.2186,239.3,-31.04,4.7,-2
+H3ATP-,+H3ATP2-,C10H15N5O13P3-,aq,LH06a,NA,2017-03-08,HKF,cal,-676438,-860264,109.67,194.02,222.95,2.535,152.09,-19.738,-3.5083,296.4,-30.22,4.5,-1
+H4ATP,+H4ATP-,C10H16N5O13P3,aq,LH06a,NA,2017-03-08,HKF,cal,-678500,-858553,122.33,250.04,228.09,2.5509,155.28,-19.812,-3.6404,351.9,-30.4,4.4,0
+CTP-4,CTP4-,C9H12N3O14P3-4,aq,LH06a,NA,2017-03-08,HKF,cal,-740718,-937496,43.58,-2.79,178.13,2.3948,123.89,-19.084,-2.3427,99.59,-27.07,5.2,-4
+HCTP-3,HCTP3-,C9H13N3O14P3-3,aq,LH06a,NA,2017-03-08,HKF,cal,-751148,-935746,84.44,67.84,193.62,2.4446,133.9,-19.316,-2.7564,171,-27.91,5.1,-3
+H2CTP-2,+H2CTP3-,C9H14N3O14P3-2,aq,LH06a,NA,2017-03-08,HKF,cal,-757348,-939646,92.15,108.54,193.09,2.441,133.18,-19.3,-2.7268,211.1,-28.49,4.9,-2
+H3CTP-,+H3CTP2-,C9H15N3O14P3-,aq,LH06a,NA,2017-03-08,HKF,cal,-760048,-938146,106.24,169.34,204.31,2.4759,140.2,-19.462,-3.0169,268.1,-27.53,4.7,-1
+H4CTP,+H4CTP-,C9H16N3O14P3,aq,LH06a,NA,2017-03-08,HKF,cal,-762090,-936314,119.23,225,209.45,2.4918,143.39,-19.536,-3.1489,323.3,-27.75,4.6,0
+GTP-4,GTP4-,C10H12N5O14P3-4,aq,LH06a,NA,2017-03-08,HKF,cal,-716107,-925542,48.3,25.36,195.54,2.4522,135.43,-19.352,-2.8198,136.1,-30.73,5.3,-4
+HGTP-3,HGTP3-,C10H13N5O14P3-3,aq,LH06a,NA,2017-03-08,HKF,cal,-726537,-923792,89.15,95.5,211.03,2.5028,145.62,-19.588,-3.2409,209.2,-32.18,5.3,-3
+H2GTP-2,+H2GTP3-,C10H14N5O14P3-2,aq,LH06a,NA,2017-03-08,HKF,cal,-732737,-927692,96.86,135.94,210.5,2.4993,144.91,-19.572,-3.2115,249.3,-32.92,5.1,-2
+H3GTP-,+H3GTP2-,C10H15N5O14P3-,aq,LH06a,NA,2017-03-08,HKF,cal,-735437,-926192,110.95,196.82,221.72,2.5346,152.01,-19.736,-3.5051,307.2,-32.33,4.9,-1
+H4GTP,+H4GTP-,C10H16N5O14P3,aq,LH06a,NA,2017-03-08,HKF,cal,-737480,-924362,123.94,252.16,226.86,2.5505,155.2,-19.81,-3.6372,361,-32.04,4.8,0
+TTP-4,TTP4-,C10H13N2O15P3-4,aq,LH06a,NA,2017-03-08,HKF,cal,-793622,-995550,44.92,11.48,191.72,2.4384,132.65,-19.287,-2.7048,109.4,-25.31,5.1,-4
+HTTP-3,HTTP3-,C10H14N2O15P3-3,aq,LH06a,NA,2017-03-08,HKF,cal,-803972,-993530,86.4,81.89,207.21,2.489,142.84,-19.524,-3.1259,182.4,-26.6,5.1,-3
+H2TTP-2,+H2TTP3-,C10H15N2O15P3-2,aq,LH06a,NA,2017-03-08,HKF,cal,-810172,-997430,94.12,122.61,206.68,2.4854,142.12,-19.507,-3.0962,222.5,-27.18,4.9,-2
+H3TTP-,+H3TTP2-,C10H16N2O15P3-,aq,LH06a,NA,2017-03-08,HKF,cal,-812872,-995930,108.21,183.15,218.18,2.5221,149.5,-19.678,-3.4012,281.1,-26.69,4.8,-1
+H4TTP,+H4TTP-,C10H17N2O15P3,aq,LH06a,NA,2017-03-08,HKF,cal,-815000,-994118,121.42,237.83,223.04,2.5372,152.52,-19.748,-3.526,334.4,-26.45,4.7,0
+UTP-4,UTP4-,C9H11N2O15P3-4,aq,LH06a,NA,2017-03-08,HKF,cal,-792041,-985168,41.83,-4.51,177.08,2.3909,123.11,-19.066,-2.3104,98.4,-27.33,5.2,-4
+HUTP-3,HUTP3-,C9H12N2O15P3-3,aq,LH06a,NA,2017-03-08,HKF,cal,-802441,-983278,83.05,65.83,192.57,2.4416,133.3,-19.302,-2.7314,171.4,-28.66,5.2,-3
+H2UTP-2,+H2UTP3-,C9H13N2O15P3-2,aq,LH06a,NA,2017-03-08,HKF,cal,-808641,-987178,90.77,106.77,192.03,2.4385,132.67,-19.288,-2.7056,212.3,-29.52,5,-2
+H3UTP-,+H3UTP2-,C9H14N2O15P3-,aq,LH06a,NA,2017-03-08,HKF,cal,-811341,-985678,104.85,167.22,203.25,2.4742,139.86,-19.455,-3.003,270.9,-29.07,4.9,-1
+H4UTP,+H4UTP-,C9H15N2O15P3,aq,LH06a,NA,2017-03-08,HKF,cal,-813380,-983806,117.97,222.65,208.39,2.4901,143.06,-19.529,-3.1351,324.6,-28.65,4.8,0
+dATP-4,dATP4-,C10H12N5O12P3-4,aq,LH06a,NA,2017-03-08,HKF,cal,-621732,-817322,45.7,12.6,195.8,2.4508,135.15,-19.345,-2.8081,119.7,-30.27,5,-4
+dHATP-3,dHATP3-,C10H13N5O12P3-3,aq,LH06a,NA,2017-03-08,HKF,cal,-632233,-815922,85.61,84.15,211.29,2.5014,145.335,-19.581,-3.2292,190.5,-30.37,4.9,-3
+dH2ATP-2,d+H2ATP3-,C10H14N5O12P3-2,aq,LH06a,NA,2017-03-08,HKF,cal,-638432,-819822,93.33,124.71,210.76,2.4988,144.803,-19.569,-3.2071,230.6,-31.04,4.7,-2
+dH3ATP-,d+H3ATP2-,C10H15N5O12P3-,aq,LH06a,NA,2017-03-08,HKF,cal,-641132,-818322,107.42,185.29,221.98,2.5346,151.996,-19.736,-3.5045,287.7,-30.22,4.5,-1
+dH4ATP,d+H4ATP-,C10H16N5O12P3,aq,LH06a,NA,2017-03-08,HKF,cal,-643200,-816614,120.08,241.34,227.12,2.5505,155.198,-19.81,-3.6369,343.2,-30.4,4.4,0
+dCTP-4,dCTP4-,C9H12N3O13P3-4,aq,LH06a,NA,2017-03-08,HKF,cal,-707191,-895390,47.84,-12,180.08,2.4012,125.175,-19.114,-2.3957,90.63,-27.07,5.2,-4
+dHCTP-3,dHCTP3-,C9H13N3O13P3-3,aq,LH06a,NA,2017-03-08,HKF,cal,-717621,-893640,88.69,58.82,195.57,2.4518,135.36,-19.35,-2.8168,162,-27.91,5.1,-3
+dH2CTP-2,d+H2CTP3-,C9H14N3O13P3-2,aq,LH06a,NA,2017-03-08,HKF,cal,-723821,-897540,96.41,99.57,195.04,2.4492,134.834,-19.338,-2.795,202.1,-28.49,4.9,-2
+dH3CTP-,d+H3CTP2-,C9H15N3O13P3-,aq,LH06a,NA,2017-03-08,HKF,cal,-726521,-896040,110.49,160.34,206.26,2.485,142.028,-19.505,-3.0924,259.1,-27.53,4.7,-1
+dH4CTP,d+H4CTP-,C9H16N3O13P3,aq,LH06a,NA,2017-03-08,HKF,cal,-728570,-894253,123.36,216,211.4,2.5009,145.223,-19.579,-3.2245,314.3,-27.75,4.6,0
+dGTP-4,dGTP4-,C10H12N5O13P3-4,aq,LH06a,NA,2017-03-08,HKF,cal,-682078,-886958,39.06,16.2,193.97,2.4475,134.492,-19.33,-2.7809,127.9,-30.73,5.3,-4
+dHGTP-3,dHGTP3-,C10H13N5O13P3-3,aq,LH06a,NA,2017-03-08,HKF,cal,-692508,-885208,79.91,87.27,209.46,2.4982,144.678,-19.566,-3.202,201,-32.18,5.3,-3
+dH2GTP-2,d+H2GTP3-,C10H14N5O13P3-2,aq,LH06a,NA,2017-03-08,HKF,cal,-698708,-889108,87.63,127.74,208.93,2.4955,144.145,-19.554,-3.18,241.1,-32.92,5,-2
+dH3GTP-,d+H3GTP2-,C10H15N5O13P3-,aq,LH06a,NA,2017-03-08,HKF,cal,-701408,-887608,101.71,188.66,220.15,2.5313,151.345,-19.721,-3.4776,299,-32.33,4.9,-1
+dH4GTP,d+H4GTP-,C10H16N5O13P3,aq,LH06a,NA,2017-03-08,HKF,cal,-703450,-885778,114.7,243.96,225.29,2.5472,154.54,-19.795,-3.6097,352.8,-32.04,4.8,0
+dTTP-4,dTTP4-,C10H13N2O14P3-4,aq,LH06a,NA,2017-03-08,HKF,cal,-760095,-953444,49.17,2.64,192.47,2.4408,133.144,-19.299,-2.7252,100.5,-25.31,5.1,-4
+dHTTP-3,dHTTP3-,C10H14N2O14P3-3,aq,LH06a,NA,2017-03-08,HKF,cal,-770445,-951424,90.66,72.98,207.96,2.4915,143.33,-19.535,-3.1463,173.5,-26.6,5.1,-3
+dH2TTP-2,d+H2TTP3-,C10H15N2O14P3-2,aq,LH06a,NA,2017-03-08,HKF,cal,-776645,-955324,98.38,113.73,207.43,2.4888,142.797,-19.523,-3.1242,213.6,-27.18,4.9,-2
+dH3TTP-,d+H3TTP2-,C10H16N2O14P3-,aq,LH06a,NA,2017-03-08,HKF,cal,-779345,-953824,112.46,174.23,218.65,2.5246,149.991,-19.689,-3.4216,272.2,-26.69,4.8,-1
+dH4TTP,d+H4TTP-,C10H17N2O14P3,aq,LH06a,NA,2017-03-08,HKF,cal,-781370,-954020,118.6,228.93,223.79,2.5405,153.186,-19.764,-3.5537,325.5,-26.45,4.7,0
+dUTP-4,dUTP4-,C9H11N2O14P3-4,aq,LH06a,NA,2017-03-08,HKF,cal,-758514,-943062,46.09,-12.88,176.39,2.3886,122.656,-19.055,-2.2916,89.57,-27.33,5.2,-4
+dHUTP-3,dHUTP3-,C9H12N2O14P3-3,aq,LH06a,NA,2017-03-08,HKF,cal,-768914,-941172,87.31,57.01,191.87,2.4393,132.841,-19.292,-2.7127,162.6,-28.66,5.2,-3
+dH2UTP-2,d+H2UTP3-,C9H13N2O14P3-2,aq,LH06a,NA,2017-03-08,HKF,cal,-775114,-945072,95.02,97.96,191.34,2.4367,132.309,-19.279,-2.6907,203.5,-29.52,5,-2
+dH3UTP-,d+H3UTP2-,C9H14N2O14P3-,aq,LH06a,NA,2017-03-08,HKF,cal,-777814,-943572,109.11,158.49,202.56,2.472,139.411,-19.444,-2.9842,262.1,-29.07,4.9,-1
+dH4UTP,d+H4UTP-,C9H15N2O14P3,aq,LH06a,NA,2017-03-08,HKF,cal,-779850,-940671,125.67,213.85,207.7,2.4888,142.79,-19.522,-3.1239,315.8,-28.65,4.8,0
+"citric acid",NA,C6H8O7,aq,LH06a.1,CS16.1,2016-12-21,HKF,cal,-297180,-364527,78.89,73.47,112.98,17.2019,32.2622,-2.7285,-4.1127,96.43,-11.57,-0.06,0
+H2-citrate,NA,C6H7O7-,aq,LH06a.1,CS16.1,2016-12-21,HKF,cal,-292912,-363530,67.92,47.04,102.48,16.3576,30.3484,-2.2931,-4.0336,89.4,-14.12,1.5,-1
+H-citrate-2,NA,C6H6O7-2,aq,LH06a.1,CS16.1,2016-12-21,HKF,cal,-286417,-362947,48.09,7.71,91.08,15.1704,27.6579,-1.6828,-3.9224,73.14,-21.06,2.48,-2
+citrate-3,NA,C6H5O7-3,aq,LH06a.1,CS16.1,2016-12-21,HKF,cal,-277690,-363750,16.13,-43.16,74.08,12.9466,22.6175,-0.5371,-3.714,31.5,-24.41,2.75,-3
+MgAMP,MgAMP,MgC10H12N5O7P,aq,LH06b,NA,2017-03-08,HKF,cal,-359730,-497815,41.68,115.39,158.14,2.3212,109.1071,-18.7412,-1.7315,191.66,-18.26,4.3,0
+MgADP-,MgADP-,MgC10H12N5O10P2-,aq,LH06b,NA,2017-03-08,HKF,cal,-567524,-730932,55.74,139.99,189.17,2.4109,127.142,-19.1595,-2.4771,175.24,-3.9,3.11,-1
+MgHADP,MgHADP,MgC10H13N5O10P2,aq,LH06b,NA,2017-03-08,HKF,cal,-574465,-731642,76.53,161.47,199.93,2.4625,137.4969,-19.3997,-2.9051,244.57,-19.38,4.78,0
+Mg2ADP+,Mg2ADP+,Mg2C10H12N5O10P2+,aq,LH06b,NA,2017-03-08,HKF,cal,-678301,-839030,41.3,159.44,174.77,2.3411,113.1049,-18.834,-1.897,166.84,-1.4,0.5,1
+MgATP-2,MgATP-2,MgC10H12N5O13P3-2,aq,LH06b,NA,2017-03-08,HKF,cal,-773609,-966279,56.6,150.14,193.48,2.4503,135.0839,-19.3437,-2.8054,256.02,-26.1,5.74,-2
+MgHATP-,MgHATP-,MgC10H13N5O13P3-,aq,LH06b,NA,2017-03-08,HKF,cal,-780994,-965191,85.01,210.8,208.97,2.5012,145.2701,-19.58,-3.2266,315.61,-25.57,5.74,-1
+MgH2ATP,MgH2ATP,MgC10H14N5O13P3,aq,LH06b,NA,2017-03-08,HKF,cal,-786200,-970480,84.73,267.21,208.63,2.4935,143.766,-19.5451,-3.1642,362.6,-24.12,5.02,0
+Mg2ATP,Mg2ATP,Mg2C10H12N5O13P3,aq,LH06b,NA,2017-03-08,HKF,cal,-884603,-1072753,48.33,204.13,191.55,2.4505,135.0889,-19.3439,-2.8057,310.3,-23.11,6.45,0
+H2NicMP(red),NA,C11H17N2O8P,aq,LH06b,NA,2017-03-08,HKF,cal,-329625,-462127,87.88,86.83,198.9,2.4409,133.1706,-19.299,-2.7263,144.86,-16.01,2.87,0
+HNicMP(red)-,HNicMP(red)-,C11H16N2O8P-,aq,LH06b,NA,2017-03-08,HKF,cal,-324424,-457827,84.87,81.36,199.4,2.4472,134.4331,-19.3279,-2.7784,149.55,-18.76,3.35,-1
+NicMP(red)-2,NicMP(red)2-,C11H15N2O8P-2,aq,LH06b,NA,2017-03-08,HKF,cal,-316226,-458666,54.54,28.47,172.9,2.3604,116.9948,-18.924,-2.0576,91.85,-16.4,3.35,-2
+H2NicMP(ox)+,NA,C11H16N2O8P+,aq,LH06b,NA,2017-03-08,HKF,cal,-334995,-455067,98.35,79.33,199,2.4413,133.2429,-19.3009,-2.7292,143.21,-18.88,2.87,1
+HNicMP(ox),HNicMP(ox),C11H15N2O8P,aq,LH06b,NA,2017-03-08,HKF,cal,-329794,-450767,95.32,73.88,190,2.4476,134.5054,-19.3301,-2.7815,147.9,-21.63,3.35,0
+NicMP(ox)-,NicMP(ox)-,C11H14N2O8P-,aq,LH06b,NA,2017-03-08,HKF,cal,-321594,-451606,65.01,20.98,173,2.3608,117.0671,-18.9259,-2.0606,90.2,-19.27,3.35,-1
+H2NAD(red),H2NAD(red),C21H29N7O14P2,aq,LH06b,NA,2017-03-08,HKF,cal,-529739,-780727,163,218.5,346.4,-2.4077,248.0631,-40.2557,-1.9178,325.29,-29.71,5.02,0
+HNAD(red)-,HNAD(red)-,C21H28N7O14P2-,aq,LH06b,NA,2017-03-08,HKF,cal,-527641,-782627,149.59,197.11,341,-2.576,247.6556,-40.1028,-1.9009,326.48,-34.06,6.69,-1
+NAD(red)-2,NAD(red)-2,C21H27N7O14P2-2,aq,LH06b,NA,2017-03-08,HKF,cal,-524441,-783126,137.19,177.2,335.8,-2.609,247.5731,-40.0669,-1.8975,331.26,-38.1,8.37,-2
+H2NAD(ox)+,H2NAD(ox)+,C21H28N7O14P2+,aq,LH06b,NA,2017-03-08,HKF,cal,-535110,-773666,173.49,210.99,346.5,-2.4073,248.1355,-40.2581,-1.9208,323.61,-32.58,5.02,1
+HNAD(ox),HNAD(ox),C21H27N7O14P2,aq,LH06b,NA,2017-03-08,HKF,cal,-533009,-775566,159.99,189.7,341.1,-2.5755,247.7278,-40.1052,-1.9039,324.81,-36.95,6.69,0
+NAD(ox)-,NAD(ox)-,C21H26N7O14P2-,aq,LH06b,NA,2017-03-08,HKF,cal,-529811,-776066,147.61,169.69,335.9,-2.6085,247.6456,-40.0693,-1.9005,329.59,-40.97,8.37,-1
+ribose-5-phosphate,R5P,C5H11O8P,aq,LH06b,NA,2017-03-08,HKF,cal,-391033,-487032,62.5,90.61,120.1,6.7071,69.0989,-22.0043,-0.0776,118.09,-16.24,-0.6,0
+ribose-5-phosphate-1,R5P-1,C5H10O8P-,aq,LH06b,NA,2017-03-08,HKF,cal,-388074,-488932,46.08,60.11,110.3,4.9219,64.7401,-20.2911,0.1026,114.17,-22.47,0.91,-1
+ribose-5-phosphate-2,R5P-2,C5H9O8P-2,aq,LH06a,NA,2017-03-08,HKF,cal,-378243,-487925,16.49,7.5,83.78,2.0659,57.7664,-17.55,0.3909,102.87,-32.91,2.96,-2
+H4NADP(red),H4NADP(red),C21H30N7O17P3,aq,LH06b,NA,2017-03-08,HKF,cal,-741035,-1020626,165.99,241.16,378.35,-23.9546,324.5229,-24.3054,-7.4223,308.75,-13.13,4.3,0
+H3NADP(red)-,H3NADP(red)-,C21H29N7O17P3-,aq,LH06b,NA,2017-03-08,HKF,cal,-738934,-1022526,152.61,219.65,372.96,-24.1228,324.1152,-24.1525,-7.4056,309.89,-17.49,5.74,-1
+H2NADP(red)-2,H2NADP(red)-2,C21H28N7O17P3-2,aq,LH06b,NA,2017-03-08,HKF,cal,-735734,-1023026,140.2,199.86,367.72,-24.1558,324.033,-24.1164,-7.402,314.56,-21.52,7.65,-2
+HNADP(red)-3,HNADP(red)-3,C21H27N7O17P3-3,aq,LH06b,NA,2017-03-08,HKF,cal,-732775,-1024926,123.9,169.41,350.51,-25.941,319.674,-22.4032,-7.2218,310.61,-27.75,9.08,-3
+NADP(red)-4,NADP(red)-4,C21H26N7O17P3-4,aq,LH06b,NA,2017-03-08,HKF,cal,-722945,-1023922,94.31,118.31,323.81,-28.7971,312.7003,-19.6622,-6.9336,299.31,-38.19,11.23,-4
+H4NADP(ox)+,H4NADP(ox)+,C21H29N7O17P3+,aq,LH06b,NA,2017-03-08,HKF,cal,-747684,-1012369,184.8,234.92,378.46,-23.9541,324.5951,-24.3074,-7.4254,307.1,-16,4.3,1
+H3NADP(ox),H3NADP(ox),C21H28N7O17P3,aq,LH06b,NA,2017-03-08,HKF,cal,-745586,-1014269,171.39,213.53,373.07,-24.1226,324.1876,-24.1546,-7.4085,308.25,-20.36,5.74,0
+H2NADP(ox)-,H2NADP(ox)-,C21H27N7O17P3-,aq,LH06b,NA,2017-03-08,HKF,cal,-742385,-1014768,158.99,193.74,367.83,-24.1554,324.1052,-24.1183,-7.4051,312.88,-24.38,7.65,-1
+HNADP(ox)-2,HNADP(ox)-2,C21H26N7O17P3-2,aq,LH06b,NA,2017-03-08,HKF,cal,-739424,-1016668,142.71,163.29,350.62,-25.9405,319.7464,-22.4052,-7.2249,308.96,-30.64,9.08,-2
+NADP(ox)-3,NADP(ox)-3,C21H25N7O17P3-3,aq,LH06b,NA,2017-03-08,HKF,cal,-729596,-1015662,113.1,112.19,323.92,-28.7966,312.7727,-19.6642,-6.9367,297.97,-41.06,11.23,-3
+alanine,Ala,C3H7NO2,aq,AH97b,DLH06.1,2006-08-25,HKF,cal,-88810,-132500,38.83,33.6,60.4,14.9,1.74,7.16,-3.69,49.5,-7,0.18,0
+arginine,Arg,C6H14N4O2,aq,AH97b,DLH06.1,2006-08-25,HKF,cal,-57360,-143060,80.06,67.4,123.9,28.83,8.21,7.2,-5.95,94.8,-12.5,0.22,0
+argininium,Arg+,C6H15N4O2+,aq,Kit15.1,DLH06.1,2023-09-07,HKF,cal,-69630,-153860,84.98,77.6,122.5,31.72,0.22,5.46,-5.15,103.8,-9.6,0.73,1
+argininate,Arg-,C6H13N4O2-,aq,Kit15.1,DLH06.1,2023-09-07,HKF,cal,-41070,-142650,26.82,81.1,143,31.28,13.76,32.12,-9.94,141.9,-19.6,2.3,-1
+asparagine,Asn,C4H8N2O3,aq,AH97b,DLH06.1,2006-08-25,HKF,cal,-125490,-182700,57.88,30.8,77.4,19.83,2.37,3.76,-4.81,56.5,-11.7,0.21,0
+"aspartic acid",Asp,C4H7NO4,aq,AH97b,DLH06.1,2006-08-25,HKF,cal,-172510,-226340,55.22,32.4,74.7,18.96,3.05,-6.62,-2.23,58.1,-11.9,0.17,0
+aspartate,Asp-,C4H6NO4-,aq,Kit15.1,DLH06.1,2023-09-07,HKF,cal,-167380,-225180,41.9,2.7,64.8,16.96,5.77,10.11,-6.37,56.3,-15.3,2.47,-1
+cysteine,Cys,C3H7NO2S,aq,AH97b,DLH06.1,2006-08-25,HKF,cal,-80330,-124070,46.32,47.1,73.5,18.14,2.4,9.31,-4.97,59.8,-5.6,0.15,0
+cysteinate,Cys-,C3H6NO2S-,aq,AH97b,DLH06.1,2006-11-28,HKF,cal,-68920,-115440,37.01,19.1,60.6,14.44,5.08,12.24,-3.68,61,-9.5,2.59,0
+glutamine,Gln,C5H10N2O3,aq,AH97b,DLH06.1,2006-08-25,HKF,cal,-126280,-191860,62.41,43.8,93.7,23.22,3.58,5.44,-5.23,68.6,-11.4,0.18,0
+"glutamic acid",Glu,C5H9NO4,aq,AH97b,DLH06.1,2006-08-25,HKF,cal,-173050,-234820,61.2,43.5,90.2,22.3,4.23,6.55,-5.84,65.2,-10,0.15,0
+glutamate,Glu-,C5H8NO4-,aq,Kit15.1,DLH06.1,2023-09-11,HKF,cal,-167250,-233860,44.97,7.6,80,20.49,6.96,10.86,-7.02,47.6,-7.8,2.65,-1
+glycine,Gly,C2H5NO2,aq,Kit14,DLH06.3,2019-02-06,HKF,cal,-88620,-122830,37.89,9.3,43.2,11.3,0.71,3.99,-3.04,28.5,-8.4,0.23,0
+histidine,His,C6H9N3O2,aq,AH97b,DLH06.1,2006-08-25,HKF,cal,-48420,-108200,66,56.2,99.3,24.32,4.8,7.52,-6.05,81.6,-11.3,0.27,0
+histidinium,His+,C6H10N3O2+,aq,Kit15.1,DLH06.1,2023-09-07,HKF,cal,-56570,-115300,69.5,59.1,97,26.64,-3.4,-0.88,-3.07,88,-12,0.5,1
+isoleucine,Ile,C6H13NO2,aq,AH97b,DLH06.1,2006-08-25,HKF,cal,-81990,-151600,49.7,91.6,105.8,24.49,6.55,18.16,-7.76,99.7,-3.6,0.09,0
+leucine,Leu,C6H13NO2,aq,AH97b,DLH06.1,2006-08-25,HKF,cal,-84200,-153600,50.41,95.2,107.8,24.68,7.51,19.93,-8.37,102.7,-3.3,0.09,0
+lysine,Lys,C6H14N2O2,aq,AH97b,DLH06.1,2006-08-25,HKF,cal,-80680,-159330,57.91,63.8,108.6,24.56,8.3,24.43,-9.53,86.6,-10.9,0.07,0
+lysinium,Lys+,C6H15N2O2+,aq,Kit15.1,DLH06.1,2023-09-07,HKF,cal,-93080,-168720,68,67.9,107.5,28.62,-1.51,4.47,-3.99,95.2,-8,1.21,1
+lysinate,Lys-,C6H13N2O2-,aq,Kit15.1,DLH06.1,2023-09-07,HKF,cal,-65810,-148950,42.87,72.8,112.2,28.29,10.53,2.97,-7.61,133.7,-18,2.67,-1
+methionine,Met,C5H11NO2S,aq,LD12.2,DLH06.4,2015-07-10,HKF,cal,-76959.8,-135210.3,62.81,70.7,105.4,24.95,6.9,13.59,-7.77,85.3,-6.6,0.13,0
+phenylalanine,Phe,C9H11NO2,aq,AH97b,DLH06.1,2006-08-25,HKF,cal,-49430,-108900,56.6,93.8,122.1,28.27,8.8,19.34,-9.38,108.1,-6.5,0.12,0
+proline,Pro,C5H9NO2,aq,AH97b,DLH06.1,2006-08-25,HKF,cal,-73560,-124100,49.83,43,82.6,19.39,4.87,11.88,-5.68,63.6,-9.5,0.14,0
+serine,Ser,C3H7NO3,aq,AH97b,DLH06.1,2006-08-25,HKF,cal,-123930,-172420,47.24,27.8,60.6,15.69,0.73,3.87,-3.49,48.5,-9.4,0.18,0
+threonine,Thr,C4H9NO3,aq,AH97b,DLH06.1,2006-08-25,HKF,cal,-119830,-178940,44.23,50.1,77.6,18.94,2.83,8.87,-4.87,65.5,-7.1,0.11,0
+tryptophan,Trp,C11H12N2O2,aq,AH97b,DLH06.1,2006-08-25,HKF,cal,-26820,-97590,59.96,99.6,143.6,33.91,9.21,14.78,-9.36,116.8,-7.8,0.15,0
+tyrosine,Tyr,C9H11NO3,aq,AH97b,DLH06.1,2006-08-25,HKF,cal,-91800,-157740,59.41,80.2,124.5,30.06,8.49,8.36,-8.58,106.2,-12.4,0.09,0
+tyrosinate,Tyr-,C9H10NO3-,aq,Kit15.1,DLH06.1,2023-09-11,HKF,cal,-79400,-148090,50.19,51.2,111.8,26.34,10.49,16.42,-7.59,109,-16,2.78,-1
+valine,Val,C5H11NO2,aq,AH97b,DLH06.1,2006-08-25,HKF,cal,-85330,-146420,45.68,74,90.9,21.35,4.48,14.58,-6.12,83.8,-4.3,0.12,0
+[Ala],NA,CH3,aq,DLH06,NA,2006-08-25,HKF,cal,-3936,-13290,16.85,35.671,26.864,5.43,3.6,4.39,-1.92,27.9,3.6,-0.05,0
+[Arg],NA,C4H10N3,aq,DLH06,NA,2006-08-25,HKF,cal,31624,-20730,54.75,74.167,105.825,18.08,13.39,50.81,-10.09,73.2,-1.9,-0.53,0
+[Arg+],NA,C4H11N3+,aq,DLH06,NA,2006-08-25,HKF,cal,14943,-35670,60.59,79.677,88.906,22.25,2.08,2.69,-3.38,82.2,1,0.5,0
+[Asn],NA,C2H4NO,aq,DLH06,NA,2006-08-25,HKF,cal,-40615,-63490,35.9,32.847,43.826,10.36,4.23,0.99,-3.04,34.9,-1.1,-0.02,0
+[Asp],NA,C2H3O2,aq,DLH06,NA,2006-08-25,HKF,cal,-87635,-107130,33.24,34.405,41.116,9.49,4.91,-9.39,-0.46,36.5,-1.3,-0.06,0
+[Asp-],NA,C2H2O2-,aq,DLH06,NA,2006-08-25,HKF,cal,-82293,-105330,21.36,4.742,31.224,7.49,7.63,7.34,-4.6,34.7,-4.7,2.24,0
+[Cys],NA,CH3S,aq,DLH06,NA,2006-08-25,HKF,cal,4545,-4860,24.34,49.089,39.913,8.67,4.26,6.54,-3.2,38.2,5,-0.08,0
+[Cys-],NA,CH2S-,aq,DLH06,NA,2006-08-25,HKF,cal,15950,3770,15.03,21.137,26.985,4.96,6.97,9.58,-1.94,39.4,1.1,2.25,0
+[Gln],NA,C3H6NO,aq,DLH06,NA,2006-08-25,HKF,cal,-41404,-72650,40.43,45.83,60.078,13.75,5.44,2.67,-3.46,47,-0.8,-0.05,0
+[Glu],NA,C3H5O2,aq,DLH06,NA,2006-08-25,HKF,cal,-88177,-115610,39.22,45.548,56.621,12.83,6.09,3.78,-4.07,43.6,0.6,-0.08,0
+[Glu-],NA,C3H4O2-,aq,DLH06,NA,2006-08-25,HKF,cal,-82337,-114940,21.88,9.643,46.365,11.02,8.82,8.09,-5.25,26,2.8,2.42,0
+[Gly],NA,H,aq,Kit14,DLH06.3,2019-02-06,HKF,cal,-3750,-3620,15.91,11.371,9.606,1.83,2.57,1.22,-1.27,6.9,2.2,0,0
+[His],NA,C4H5N2,aq,DLH06,NA,2006-08-25,HKF,cal,36456,11010,44.02,58.213,65.753,14.85,6.66,4.75,-4.28,60,-0.7,0.04,0
+[His+],NA,C4H6N2+,aq,DLH06,NA,2006-08-25,HKF,cal,28175,3960,48.15,61.095,63.454,17.17,-1.54,-3.65,-1.3,66.4,-1.4,0.27,0
+[Ile],NA,C4H9,aq,DLH06,NA,2006-08-25,HKF,cal,2886,-32390,27.72,93.6,72.204,15.02,8.41,15.39,-5.99,78.1,7,-0.14,0
+[Leu],NA,C4H9,aq,DLH06,NA,2006-08-25,HKF,cal,675,-34390,28.43,97.21,74.2,15.21,9.37,17.16,-6.6,81.1,7.3,-0.14,0
+[Lys],NA,C4H10N,aq,DLH06,NA,2006-08-25,HKF,cal,5657,-37650,39.3,65.848,75.048,15.09,10.16,21.66,-7.76,65,-0.3,-0.16,0
+[Lys+],NA,C4H11N+,aq,DLH06,NA,2006-08-25,HKF,cal,-8014,-51160,39.84,69.955,73.89,19.15,0.35,1.7,-2.22,73.6,2.6,0.98,0
+[Met],NA,C3H7S,aq,DLH06,LD12.3,2015-07-10,HKF,cal,7911.1,-16001.4,40.82,72.739,71.832,15.48,8.76,10.82,-6,63.7,4,-0.1,0
+[Phe],NA,C7H7,aq,DLH06,NA,2006-08-25,HKF,cal,35444,10310,34.62,95.834,88.545,18.8,10.66,16.57,-7.61,86.5,4.1,-0.11,0
+[Pro],NA,C3H5,aq,DLH06,NA,2006-08-25,HKF,cal,11314,-4890,27.85,45.055,49.049,9.92,6.73,9.11,-3.91,42,1.1,-0.09,0
+[Ser],NA,CH3O,aq,DLH06,NA,2006-08-25,HKF,cal,-39054,-53210,25.26,29.794,27.042,6.22,2.59,1.1,-1.72,26.9,1.2,-0.05,0
+[Thr],NA,C2H5O,aq,DLH06,NA,2006-08-25,HKF,cal,-34956,-59730,22.25,52.106,44.03,9.47,4.69,6.1,-3.1,43.9,3.5,-0.12,0
+[Trp],NA,C9H8N,aq,DLH06,NA,2006-08-25,HKF,cal,58053,21620,37.98,101.619,110.045,24.44,11.07,12.01,-7.59,95.2,2.8,-0.08,0
+[Tyr],NA,C7H7O,aq,DLH06,NA,2006-08-25,HKF,cal,-6924,-38530,37.43,82.218,90.904,20.59,10.35,5.59,-6.81,84.6,-1.8,-0.14,0
+[Tyr-],NA,C7H6O-,aq,DLH06,NA,2006-08-25,HKF,cal,5495,-30210,23.68,53.196,78.168,16.87,12.35,13.65,-5.82,87.4,-5.4,2.55,0
+[Val],NA,C3H7,aq,DLH06,NA,2006-08-25,HKF,cal,-456,-27210,23.7,76.004,57.279,11.88,6.34,11.81,-4.35,62.2,6.3,-0.11,0
+[AABB],NA,C2H4NO2,aq,DLH06,NA,2006-08-25,HKF,cal,-84875,-119210,21.98,-2.036,33.585,9.47,-1.86,2.77,-1.77,21.6,-10.6,0.23,0
+[AABB+],NA,C2H5NO2+,aq,DLH06,NA,2006-08-25,HKF,cal,-88003,-119580,31.23,28.596,36.219,11.5,-4.58,-13.96,2.37,42.1,-4,0.59,0
+[AABB-],NA,C2H3NO2-,aq,DLH06,NA,2006-08-25,HKF,cal,-71967,-108690,13.97,6.95,37.165,13.2,0.37,-18.69,0.15,68.7,-17.7,2.83,0
+[UPBB],NA,C2H2NO,aq,Kit14,DLH06.3,2019-02-06,HKF,cal,-24110,-47670,3.01,-4.496,26.296,8.1,-3.75,-6.73,1.13,11.2,-7.5,0.05,0
+[-CH2-],NA,CH2,aq,DLH06,NA,2006-08-25,HKF,cal,2240,-5670,6.07,20.7,16,3.49,2.15,3.09,-1.7,16,2.3,0,0
+[-CH3],NA,CH3,aq,DLH06,NA,2006-08-25,HKF,cal,-2190,-12460,13.78,35.8,27.1,5.55,3.6,3.96,-1.92,31.5,1.9,-0.05,0
+[-CHCH3-],NA,C2H4,aq,DLH06,NA,2006-08-25,HKF,cal,3470,-12480,11.71,39.9,31.2,6.2,3.62,10.12,-2.98,30.1,4.4,-0.09,0
+[-CH2NH2],NA,CH4N,aq,DLH06,OBIGT.5,2006-08-31,HKF,cal,7040,-12430,21.44,22.6,29.3,5.55,3.71,9.49,-2.66,25.9,-2.5,-0.19,0
+[-CH2OH],NA,CH3O,aq,DLH06,NA,2006-08-25,HKF,cal,-41530,-56790,21.57,28.5,26.7,5.86,2.59,3.03,-1.72,26.2,0.9,-0.05,0
+[-CONH2],NA,CH2NO,aq,DLH06,NA,2006-08-25,HKF,cal,-46550,-61420,30.14,5,28.2,7.02,1.14,-5.03,-0.06,14.5,-4.9,-0.05,0
+[-COOH],NA,CHO2,aq,DLH06,NA,2006-08-25,HKF,cal,-92570,-104380,26.41,5.3,24.5,5.82,1.79,-2.4,-0.67,12.9,-4.1,-0.08,0
+[-C6H5],NA,C6H5,aq,DLH06,NA,2006-08-25,HKF,cal,31660,15170,31.02,75.1,72.6,15.33,8.51,13.47,-5.91,70.4,1.8,-0.11,0
+[di.corr],NA,C0,aq,DLH06,NA,2006-08-25,HKF,cal,0,0,0,-13.5,3.2,0.06,-1.48,-0.05,2.32,-0.1,-6.7,-0.02,0
+glutathione,GSH,C10H17N3O6S,aq,Dic07,NA,2007-02-25,HKF,cal,-217454,-335690,106.09,115.9,193.6,49.3,3.56,0.85,-8.05,153.5,-17.8,0.17,0
+"glutathione,ox",GSSG,C20H32N6O12S2,aq,Dic07,NA,2007-02-25,HKF,cal,-428031,-661380,NA,201.6,365,94.48,4.22,-0.04,-15.66,276,-34.8,0.44,0
+cystine,NA,C6H12N2O4S2,aq,Dic07,NA,2007-02-25,HKF,cal,-150781,-238140,NA,64,124.8,32.16,1.9,16.88,-9.5,88.6,-10.4,0.4,0
+[CysS],NA,CH2S,aq,Dic07,NA,2007-02-25,HKF,cal,9484.5,140,NA,33.84,28.75,6.61,2.81,5.67,-2.98,22.7,5.4,-0.03,0
+Gly-Ala-Gly,GAG,C7H13N3O4,aq,DLH06.2,NA,2011-09-10,HKF,cal,NA,NA,NA,68.2,130.5,NA,NA,NA,NA,85.8,-15.8,-1.59,0
+Gly-Arg+-Gly,GRG+,C10H21N6O4+,aq,DLH06.2,NA,2011-09-10,HKF,cal,NA,NA,NA,84.8,184.9,NA,NA,NA,NA,116,-20,-1.04,1
+Gly-Asn-Gly,GNG,C8H14N4O5,aq,DLH06.2,NA,2011-09-10,HKF,cal,NA,NA,NA,66.6,150.1,NA,NA,NA,NA,89,-18,-1.56,0
+Gly-Asp-Gly,GDG,C8H13N3O6,aq,DLH06.2,NA,2011-09-10,HKF,cal,NA,NA,NA,65.4,143.6,NA,NA,NA,NA,78.9,-13.8,-1.6,0
+Gly-Cys-Gly,GCG,C7H13N3O4S,aq,DLH06.2,NA,2011-09-10,HKF,cal,NA,NA,NA,79.8,143.7,NA,NA,NA,NA,89,-11.8,-1.62,0
+Gly-Gln-Gly,GQG,C9H16N4O5,aq,DLH06.2,NA,2011-09-10,HKF,cal,NA,NA,NA,76.8,162.5,NA,NA,NA,NA,100.5,-18.8,-1.59,0
+Gly-Glu-Gly,GEG,C9H15N3O6,aq,DLH06.2,NA,2011-09-10,HKF,cal,NA,NA,NA,77.9,159.9,NA,NA,NA,NA,94.6,-15.5,-1.62,0
+triglycine,GlyGlyGly,C6H11N3O4,aq,Kit14,DLH06.5,2019-02-06,HKF,cal,-144740,-226970,70.73,44.2,112.1,24.14,6.97,33.69,-10.69,63.9,-16.6,-1.54,0
+Gly-His-Gly,GHG,C10H15N5O4,aq,DLH06.2,NA,2011-09-10,HKF,cal,NA,NA,NA,92.2,172,NA,NA,NA,NA,151.9,-36.1,-1.5,0
+Gly-Ile-Gly,GIG,C10H19N3O4,aq,DLH06.2,NA,2011-09-10,HKF,cal,NA,NA,NA,124.1,176.9,NA,NA,NA,NA,122.6,-6.8,-1.68,0
+Gly-Leu-Gly,GLG,C10H19N3O4,aq,DLH06.2,NA,2011-09-10,HKF,cal,NA,NA,NA,125.2,176.4,NA,NA,NA,NA,129.4,-9.6,-1.68,0
+Gly-Lys+-Gly,GKG+,C10H21N4O4+,aq,DLH06.2,NA,2011-09-10,HKF,cal,NA,NA,NA,112,177,NA,NA,NA,NA,180,-36,-0.56,1
+Gly-Met-Gly,GMG,C9H17N3O4S,aq,DLH06.2,NA,2011-09-10,HKF,cal,NA,NA,NA,101.7,177,NA,NA,NA,NA,105.9,-9.4,-1.64,0
+Gly-Phe-Gly,GFG,C13H17N3O4,aq,DLH06.2,NA,2011-09-10,HKF,cal,NA,NA,NA,120.5,193.1,NA,NA,NA,NA,128.4,-11.3,-1.65,0
+Gly-Pro-Gly,GPG,C9H15N3O4,aq,DLH06.2,NA,2011-09-10,HKF,cal,NA,NA,NA,70.2,145.2,NA,NA,NA,NA,91.5,-17.8,-1.63,0
+Gly-Ser-Gly,GSG,C7H13N3O5,aq,DLH06.2,NA,2011-09-10,HKF,cal,NA,NA,NA,60.1,130.2,NA,NA,NA,NA,77.5,-15.7,-1.59,0
+Gly-Thr-Gly,GTG,C8H15N3O5,aq,DLH06.2,NA,2011-09-10,HKF,cal,NA,NA,NA,80.9,145.8,NA,NA,NA,NA,99.3,-16.5,-1.66,0
+Gly-Tyr-Gly,GYG,C13H17N3O5,aq,DLH06.2,NA,2011-09-10,HKF,cal,NA,NA,NA,107.2,194.9,NA,NA,NA,NA,126.8,-17.2,-1.68,0
+Gly-Val-Gly,GVG,C9H17N3O4,aq,DLH06.2,NA,2011-09-10,HKF,cal,NA,NA,NA,104.9,160.3,NA,NA,NA,NA,111.8,-10.8,-1.65,0
+[GXGBB],NA,C6H10N3O4,aq,DLH06.2,NA,2011-09-10,HKF,cal,NA,NA,NA,30.9,103.2,NA,NA,NA,NA,52.6,-17.6,-1.54,0
+xylose,xylose,C5H10O5,aq,AP01,SLOP07.2,2007-11-13,HKF,cal,-179252,-249771,48.7,65.97,95.7,22.5,5.016,7.715,-4.681,107.74,-19.896,0.1672,0
+arabinose,arabinose,C5H10O5,aq,AP01,SLOP07.2,2007-11-13,HKF,cal,-177279,-249305,43.64,67.16,93.3,22.48,4.92,6.903,-5.398,110.75,-20.78,0.1672,0
+lyxose,lyxose,C5H10O5,aq,AP01,SLOP07.2,2007-11-13,HKF,cal,-178929,-249998,47.05,67.4,94.2,22.64,5.493,4.419,-5.064,110.97,-20.78,0.1672,0
+xylulose,xylulose,C5H10O5,aq,AP01,SLOP07.2,2007-11-13,HKF,cal,-178215,-245928,58.11,76.24,94.7,22.33,5.971,7.715,-5.493,119.81,-20.78,0.1672,0
+ribulose,ribulose,C5H10O5,aq,AP01,SLOP07.2,2007-11-13,HKF,cal,-175776,-244344,55.25,76.24,94.7,22.33,5.971,7.715,-5.493,119.81,-20.78,0.1672,0
+glucose,glucose,C6H12O6,aq,AP01,SLOP07.2,2007-11-13,HKF,cal,-218759,-301469,64.85,86.76,112.2,26.3,6.831,10.485,-6.306,115.89,-12.826,0.215,0
+mannose,mannose,C6H12O6,aq,AP01,SLOP07.2,2007-11-13,HKF,cal,-217586,-300626,63.75,81.26,111.9,26.56,5.446,6.712,-5.064,111.78,-14.14,0.215,0
+galactose,galactose,C6H12O6,aq,AP01,SLOP07.2,2007-11-13,HKF,cal,-217094,-299800,64.87,90.58,110.7,27.25,4.825,2.508,-5.279,128.07,-17.77,0.215,0
+fructose,fructose,C6H12O6,aq,AP01,SLOP07.2,2007-11-13,HKF,cal,-218666,-300798,66.78,84.13,111,26.23,7.5,9.554,-6.998,127.95,-20.756,0.215,0
+sorbose,sorbose,C6H12O6,aq,AP01,SLOP07.2,2007-11-13,HKF,cal,-217816,-301734,60.81,84.13,111,26.23,7.5,9.554,-6.998,127.95,-20.756,0.215,0
+"dimethyl sulfide",NA,C2H6S,aq,Sch10,NA,2010-07-03,HKF,cal,2020,-16340,42.5,72,67.9,10.7301,28.4573,-26.9698,-3.9554,73.3284,-4.5054,-0.8591,0
+"methyl ethyl sulfide",NA,C3H8S,aq,Sch10,NA,2010-07-03,HKF,cal,3010,-23460,47.9,89,83.7,12.8983,33.3715,-28.0867,-4.1586,87.7223,-3.1506,-0.843,0
+"diethyl sulfide",NA,C4H10S,aq,Sch10,NA,2010-07-03,HKF,cal,4500,-29620,54.9,104,99.5,15.0665,38.2858,-29.2035,-4.3617,100.4228,-1.9468,-0.8269,0
+"dipropyl sulfide",NA,C6H14S,aq,Sch10,NA,2010-07-03,HKF,cal,8660,-41440,66.5,155,131.5,19.4502,48.2215,-31.4617,-4.7725,143.6045,1.9578,-0.8141,0
+"dibutyl sulfide",NA,C8H18S,aq,Sch10,NA,2010-07-03,HKF,cal,13260,-51810,81.4,195,162.7,23.7393,57.9427,-33.671,-5.1744,177.4725,5.2072,-0.7624,0
+"dipentyl sulfide",NA,C10H22S,aq,Sch10,NA,2010-07-03,HKF,cal,17360,-63150,94.8,238,194.3,28.0757,67.7711,-35.9048,-5.5807,213.8806,8.5956,-0.7302,0
+"dihexyl sulfide",NA,C12H26S,aq,Sch10,NA,2010-07-03,HKF,cal,21460,-74490,108.2,280,225.9,32.412,77.5996,-38.1385,-5.987,249.442,11.9085,-0.698,0
+phenanthrene,NA,C14H10,aq,DEH+13,NA,2012-12-13,HKF,J,300730,155570,246.9,447.3,161.6,NA,NA,NA,NA,NA,NA,NA,0
+1-methylphenanthrene,NA,C15H12,aq,DEH+13,NA,2012-12-13,HKF,J,299310,128600,297.6,549.4,165.6,NA,NA,NA,NA,NA,NA,NA,0
+2-methylphenanthrene,NA,C15H12,aq,DEH+13,NA,2012-12-13,HKF,J,293740,120150,287.9,539.8,171.1,NA,NA,NA,NA,NA,NA,NA,0
+3-methylphenanthrene,NA,C15H12,aq,DEH+13,NA,2012-12-13,HKF,J,294290,120610,287.7,539.8,171.1,NA,NA,NA,NA,NA,NA,NA,0
+4-methylphenanthrene,NA,C15H12,aq,DEH+13,NA,2012-12-13,HKF,J,330230,152660,274.6,569.2,177.6,NA,NA,NA,NA,NA,NA,NA,0
+9-methylphenanthrene,NA,C15H12,aq,DEH+13,NA,2012-12-13,HKF,J,298090,126760,295.5,549.4,165.6,NA,NA,NA,NA,NA,NA,NA,0
+methyldiethanolamine,MDEA,CH3N(C2H4OH)2,aq,HPT06,NA,2007-09-13,HKF,cal,NA,NA,NA,92,109.92,40.2008,-35.0358,-89.7466,21.5514,89.579,-2.1991,-0.9332,0
+"methyldiethanolammonium chloride",MDEAHCl,CH3NH(C2H4OH)2Cl,aq,HPT06,NA,2007-09-13,HKF,cal,NA,NA,NA,46.44,123.32,40.9178,-23.1193,-69.1683,14.354,71.773,-8.2522,0.8758,0
+"dimethylammonium chloride",NA,(CH3)2NH2Cl,aq,ST97,NA,2019-06-01,HKF,J,NA,NA,NA,60.76,72.89,131.64,-131.89,-435.56,105.05,138.5,-16.75,4.8795,0
+"cis-aconitic acid",NA,C6H6O6,aq,CS16,NA,2016-12-21,HKF,cal,-236200,-291400,63.9,64,108.7,16.5766,30.8449,-2.4072,-4.0541,59.7379,1.3622,-0.164,0
+H2-cis-aconitate,NA,C6H5O6-,aq,CS16,NA,2016-12-21,HKF,cal,-233600,-290480,58.2,37.6,98.2,15.4873,28.376,-1.8452,-3.9521,51.8298,-3.6503,0.7477,-1
+H-cis-aconitate-2,NA,C6H4O6-2,aq,CS16,NA,2016-12-21,HKF,cal,-227700,-289900,40.4,-1.7,86.8,14.6306,26.4342,-1.4046,-3.8718,30.3757,-4.1266,2.601,-2
+cis-aconitate-3,NA,C6H3O6-3,aq,CS16,NA,2016-12-21,HKF,cal,-218970,-290700,8.4,-52.6,69.8,13.0954,22.9544,-0.6139,-3.7279,-0.2807,-4.7435,4.6843,-3
+"isocitric acid",NA,C6H8O7,aq,CS16,NA,2016-12-21,HKF,cal,-295880,-363960,76.4,74.5,114.3,17.3743,32.653,-2.817,-4.1289,68.8768,2.3996,-0.082,0
+H2-isocitrate,NA,C6H7O7-,aq,CS16,NA,2016-12-21,HKF,cal,-291390,-362960,64.7,48.1,103.8,16.2126,30.0199,-2.2197,-4.02,61.1741,-3.523,0.6493,-1
+H-isocitrate-2,NA,C6H6O7-2,aq,CS16,NA,2016-12-21,HKF,cal,-284960,-362380,45.1,8.8,92.4,15.3672,28.1034,-1.783,-3.9408,39.977,-3.9993,2.5298,-2
+isocitrate-3,NA,C6H5O7-3,aq,CS16,NA,2016-12-21,HKF,cal,-276230,-363180,13.1,-42.1,75.4,13.8316,24.623,-0.9928,-3.7969,9.3108,-4.6163,4.6132,-3
+"a-ketoglutaric acid",NA,C5H6O5,aq,CS16,NA,2016-12-21,HKF,cal,-201800,-245700,76.1,39.9,95.7,14.8287,26.8831,-1.5061,-3.8903,41.2055,-1.0189,-0.084,0
+H-a-ketoglutarate,NA,C5H5O5-,aq,CS16,NA,2016-12-21,HKF,cal,-198800,-242300,77.1,2.9,88.9,14.1054,25.2437,-1.1337,-3.8226,15.3765,-4.0709,0.4615,-1
+a-ketoglutarate-2,NA,C5H4O5-2,aq,CS16,NA,2016-12-21,HKF,cal,-191800,-240400,60.1,-49.9,82.7,13.9562,24.9058,-1.057,-3.8086,-19.3472,-4.7108,2.3026,-2
+"fumaric acid",NA,C4H4O4,aq,CS16,NA,2016-12-21,HKF,cal,-154820,-186260,60.62,47,77.9,12.3542,21.2748,-0.2318,-3.6585,45.951,-0.3174,-0.186,0
+H-fumarate,NA,C4H3O4-,aq,CS16,NA,2016-12-21,HKF,cal,-150600,-186150,46.83,10,65.4,11.0637,18.3498,0.4327,-3.5376,26.4785,-3.9848,0.9199,-1
+fumarate-2,NA,C4H2O4-2,aq,CS16,NA,2016-12-21,HKF,cal,-144320,-186830,23.48,-42.8,51.7,9.9248,15.7683,1.0191,-3.4309,-7.3722,-4.6247,2.8572,-2
+"malic acid",NA,C4H6O5,aq,CS16,NA,2016-12-21,HKF,cal,-213530,-259310,68.21,56.43,82.22,12.9644,22.6577,-0.5461,-3.7157,53.9427,0.6143,-0.136,0
+H-malate,NA,C4H5O5-,aq,CS16,NA,2016-12-21,HKF,cal,-208810,-258610,54.75,19.4,75.4,12.3867,21.3482,-0.249,-3.6615,34.5541,-3.8709,0.8,-1
+malate-2,NA,C4H4O5-2,aq,CS16,NA,2016-12-21,HKF,cal,-201860,-258890,30.48,-33.4,69.19,12.2779,21.1017,-0.1928,-3.6513,0.8264,-4.5108,2.7512,-2
+"oxaloacetic acid",NA,C4H4O5,aq,CS16,NA,2016-12-21,HKF,cal,-200000,-235100,72.9,29.1,79.1,12.5492,21.7168,-0.3324,-3.6768,32.3818,-2.0859,-0.105,0
+H-oxaloacetate,NA,C4H3O5-,aq,CS16,NA,2016-12-21,HKF,cal,-196600,-231300,74,-7.9,72.3,11.8516,20.1357,0.0269,-3.6114,5.2703,-4.2017,0.5084,-1
+oxaloacetate-2,NA,C4H2O5-2,aq,CS16,NA,2016-12-21,HKF,cal,-190600,-230300,57.2,-60.7,66.1,11.7014,19.7949,0.1041,-3.5973,-29.4812,-4.8417,2.3465,-2
+"pyruvic acid",NA,CH3COCOOH,aq,CS16,NA,2016-12-21,HKF,cal,-117000,-140300,62.1,36.3,64.6,10.5381,17.1584,0.7032,-3.4883,37.4903,-1.3746,-0.176,0
+pyruvate,NA,CH3COCOO-,aq,CS16,NA,2016-12-21,HKF,cal,-113600,-137400,60.4,-3.7,51.5,9.0836,13.862,1.4526,-3.3521,11.2428,-4.1508,0.7144,-1
+glycinium,Gly+,C2H6NO2+,aq,Kit14,GKL02,2019-02-06,HKF,cal,-91820,-123790,45.44,39.7,49.9,15.57,-8.26,-6.62,0.47,39.5,-1.21,-0.33,1
+glycinate,Gly-,C2H4NO2-,aq,Kit14,GKL02,2019-02-06,HKF,cal,-75270,-112270,28.57,-0.8,45,9.74,3.54,20.07,-4.73,21.6,-7.92,0.69,-1
+diglycine,GlyGly,C4H8N2O3,aq,Kit14,NA,2019-02-06,HKF,cal,-117000,-175690,52.75,28,77.4,17.66,6.71,50.07,-15.91,69.3,-17.71,0.59,0
+diglycine+,GlyGly+,C4H9N2O3+,aq,Kit14,GKL02,2019-02-06,HKF,cal,-121280,-175720,67.03,234,84.7,22.05,-8,-22.99,5.69,34.1,-0.1,-2.46,1
+diglycine-,GlyGly-,C4H7N2O3-,aq,Kit14,GKL02,2019-02-06,HKF,cal,-105720,-165320,47.97,64.7,80.4,16.22,3.8,3.69,0.48,16.2,-6.81,-1.44,-1
+triglycine+,GlyGlyGly+,C6H12N3O4+,aq,Kit14,GKL02,2019-02-06,HKF,cal,-149130,-227170,84.8,72.2,119.4,28.52,-7.74,-39.37,10.91,28.7,1.01,-4.59,1
+triglycine-,GlyGlyGly-,C6H10N3O4-,aq,Kit14,GKL02,2019-02-06,HKF,cal,-133700,-217000,67.14,31.7,115.1,22.69,4.06,-12.69,5.7,10.8,-5.7,-3.57,-1
+diketopiperazine,DKP,C4H6N2O2,aq,Kit14,Sho92.1,2019-02-06,HKF,cal,-57440,-99300,53.5,34.4,76.8,16.84,3.27,10.94,-5.14,28.5,-7.44,-2.3,0
+Cu(Gly)+,NA,Cu(C2H4NO2)+,aq,AKAE19,OBIGT.6,2019-02-07,HKF,cal,-70860,-102660,22.79,62.23,27.23,5.5614,5.8003,3.0462,-3.0188,43.4404,10.169,0.20613,1
+Cu(Gly)2,NA,Cu(C2H4NO2)2,aq,AKAE19,OBIGT.6,2019-02-07,HKF,cal,-155360,-220591,63.42,161.35,84.99,13.07,24.1424,-4.8279,-3.777,100.4665,25.6561,-0.96043,0
+Ni(Gly)+,NA,Ni(C2H4NO2)+,aq,AKAE19,OBIGT.6,2019-02-07,HKF,cal,-94120,-128793,12.37,45.53,22.33,4.9438,4.2942,3.6939,-2.9565,33.7703,7.4191,0.36381,1
+Ni(Gly)2,NA,Ni(C2H4NO2)2,aq,AKAE19,OBIGT.6,2019-02-07,HKF,cal,-176030,-245094,49.78,125.17,79.53,12.3924,22.4873,-4.1172,-3.7086,79.2799,19.2029,-0.75387,0
+Co(Gly)+,NA,Co(C2H4NO2)+,aq,AKAE19,OBIGT.6,2019-02-07,HKF,cal,-94830,-127962,17.58,55.95,27.457,5.6185,5.9422,2.9863,-3.0246,39.8379,9.2065,0.28497,1
+Co(Gly)2,NA,Co(C2H4NO2)2,aq,AKAE19,OBIGT.6,2019-02-07,HKF,cal,-175450,-242492,56.6,148.12,85.2354,13.1389,24.3107,-4.9001,-3.7839,92.7658,23.3975,-0.85715,0
+Mn(Gly)+,NA,Mn(C2H4NO2)+,aq,AKAE19,OBIGT.6,2019-02-07,HKF,cal,-133870,-163302,30.46,68.04,35.5905,6.6656,8.4997,1.8883,-3.1303,46.7021,10.9023,0.08994,1
+Mn(Gly)2,NA,Mn(C2H4NO2)2,aq,AKAE19,OBIGT.6,2019-02-07,HKF,cal,-211860,-274013,73.47,172.77,94.3,14.2927,27.1287,-6.11,-3.9004,107.001,27.377,-1.11263,0
+Zn(Gly)+,NA,Zn(C2H4NO2)+,aq,AKAE19,OBIGT.6,2019-02-07,HKF,cal,-117420,-151049,18.68,59.71,27.57,5.6282,5.9657,2.9762,-3.0256,42.0452,9.894,0.26837,1
+Zn(Gly)2,NA,Zn(C2H4NO2)2,aq,AKAE19,OBIGT.6,2019-02-07,HKF,cal,-198560,-265999,58.04,156.62,85.36,13.1486,24.3342,-4.9102,-3.7849,97.787,25.0108,-0.87889,0
+Cd(Gly)+,NA,Cd(C2H4NO2)+,aq,AKAE19,OBIGT.6,2019-02-07,HKF,cal,-99830,-130591,30.73,69.49,37.26,6.8929,9.0548,1.6499,-3.1533,47.5621,11.1773,0.0858,1
+Cd(Gly)2,NA,Cd(C2H4NO2)2,aq,AKAE19,OBIGT.6,2019-02-07,HKF,cal,-179780,-243236,73.83,176.12,96.16,14.5457,27.7466,-6.3753,-3.926,108.9895,28.0223,-1.11807,0
+Au(Gly),NA,Au(C2H4NO2),aq,AKAE19,OBIGT.6,2019-02-07,HKF,cal,-47880,-71109,70.56,53.76,67.01,10.5736,18.0425,-2.2099,-3.5242,36.2388,3.8289,-1.06864,0
+Au(Gly)2-,NA,Au(C2H4NO2)2-,aq,AKAE19,OBIGT.6,2019-02-07,HKF,cal,-132590,-184861,125.91,150.15,129.31,18.2641,36.8264,-10.2747,-4.3006,89.297,13.9768,-3.56227,-1
+Ag(Gly),NA,Ag(C2H4NO2),aq,AKAE19,OBIGT.6,2019-02-07,HKF,cal,-61520,-87119,61.45,68.02,53.75,8.8059,13.7273,-0.3562,-3.3464,44.9646,7.1746,-0.93056,0
+Ag(Gly)2-,NA,Ag(C2H4NO2)2-,aq,AKAE19,OBIGT.6,2019-02-07,HKF,cal,-141260,-196745,113.97,186.02,114.53,16.3037,32.0405,-8.2189,-4.1035,111.09,21.8282,-3.3554,-1
+Na(Gly),NA,Na(C2H4NO2),aq,AKAE19,OBIGT.6,2019-02-07,HKF,cal,-137180,-164801,56.76,71.29,53.41,8.7826,13.6705,-0.3318,-3.3441,45.899,7.7063,-1.06864,0
+Na(Gly)2-,NA,Na(C2H4NO2)2-,aq,AKAE19,OBIGT.6,2019-02-07,HKF,cal,-212090,-270032,107.82,190.57,114.15,16.2824,31.9887,-8.1966,-4.1014,113.96,23.0758,-3.2624,-1
+Tl(Gly),NA,Tl(C2H4NO2),aq,AKAE19,OBIGT.7,2019-02-07,HKF,cal,-85880,-108155,77.77,44.71,74.92,11.6192,20.5988,-3.3064,-3.6305,30.6701,1.6289,-1.17775,0
+Tl(Gly)2-,NA,Tl(C2H4NO2)2-,aq,AKAE19,OBIGT.7,2019-02-07,HKF,cal,-163340,-213992,135.35,126.62,138.12,19.4219,39.6567,-11.4888,-4.4183,75.187,8.8142,-3.67922,-1
+Cu(Gly),NA,Cu(C2H4NO2),aq,AKAE19,OBIGT.6,2019-02-07,HKF,cal,-71750,-99741,51.18,78.52,45.73,7.7607,11.1745,0.7399,-3.2409,51.4752,9.8329,-0.77502,0
+Cu(Gly)2-,NA,Cu(C2H4NO2)2-,aq,AKAE19,OBIGT.6,2019-02-07,HKF,cal,-153810,-212638,100.51,213.6,105.59,15.1494,29.2213,-7.0084,-3.9869,127.8561,28.0663,-3.15165,-1
+resorcinol,NA,C6H6O2,aq,LA19,NA,2019-05-30,HKF,J,-236100,-355100,232.2,253.8,89.8,58.76,125.3,-55.96,-16.8,264.6,-5.913,-0.1414,0
+phloroglucinol,NA,C6H6O3,aq,LA19,NA,2019-05-30,HKF,J,-421100,-558200,274.1,193.1,93.33,61.16,151,-108.6,-17.87,245.7,-21.74,0.9125,0
+"cyclohexane carboxylate",NA,C7H11O2-,aq,LA19,NA,2019-05-30,HKF,J,-299800,-562900,146.8,292.7,110.1,170.96,12.91,-471.5,8.765,328,5.707,5.142,-1
+"cyclohexane carboxylic acid",NA,C7H12O2,aq,LA19,NA,2019-05-30,HKF,J,-323700,-563300,225.9,449.4,122.2,175.86,24.31,-474.8,8.294,372.8,36.31,-0.3117,0
+palmitate,NA,C16H31O2-,aq,LA16,NA,2021-03-16,HKF,J,-241200,-821500,441,NA,NA,230.4,183.5,166,-106.8,1089,107.5,5.1,-1
+oleate,NA,C18H35O2-,aq,LA16,NA,2021-03-16,HKF,J,-140300,-740000,517.9,NA,NA,211.8,295.3,35.2,-81.3,1008,202.1,1.1,-1
+palmitoleate,NA,C16H29O2-,aq,LA16,NA,2021-03-16,HKF,J,-159000,-950400,415,NA,NA,278.3,89.6,322.6,-146.6,1304,32.2,9.2,-1
+myristate,NA,C14H27O2-,aq,LA16,NA,2021-03-16,HKF,J,-260000,-774000,390.2,NA,NA,201.2,165.5,140.1,-92.6,955,88.3,5.1,-1
+β-hydroxymyristate,beta-hydroxymyristate,C14H27O3-,aq,LA16,NA,2021-03-16,HKF,J,-409200,-945500,418.3,NA,NA,201.4,165.9,140,-92.6,970,88.5,4.7,-1
+glycerol,NA,C3H8O3,aq,LA16,NA,2021-03-16,HKF,J,-502700,-684400,238.5,NA,NA,64.9,26.4,34.4,-20.7,264,13,-0.4,0
+heptose,NA,C7H14O7,aq,LA16,NA,2021-03-16,HKF,J,-1238400,-1698300,382.1,NA,NA,147.6,10.6,41.6,-23.2,488,-8.2,-4.9,0
+rhamnose,NA,C6H12O5,aq,LA16,NA,2021-03-16,HKF,J,-751300,-1076700,238.9,NA,NA,108.8,32.8,47.8,-27.2,508,-49.4,0.8,0
+glucoseamine,NA,C6H13NO5,aq,LA16,NA,2021-03-16,HKF,J,-712700,-1076600,271,NA,NA,108.8,33.3,71,-30.3,484,-67.8,0.3,0
+N-acetylglucosamine,NA,C8H15NO6,aq,LA16,NA,2021-03-16,HKF,J,-918200,-1329000,358.2,NA,NA,144.1,40.5,36.1,-33.7,570,-58.6,0.8,0
+"N-acetylmuramic acid",NA,C11H17NO8,aq,LA16,NA,2021-03-16,HKF,J,-1272400,-1789500,485.4,NA,NA,185.8,57.1,64.7,-48,685,-55.7,0.3,0
+ethanolamine,NA,C2H7NO,aq,LA16,NA,2021-03-16,HKF,J,-138300,-281000,173.2,NA,NA,47.7,26.4,52.4,-18.3,218,-6.7,-1,0
+"diaminopimelic acid",NA,C7H14N2O4,aq,LA16,OBIGT.9,2021-04-07,HKF,J,-644060,-977667,436.9,111.5,142.7,92.1,131.5,-37.7,12.2,276.1,-72.5,1.9,0
+putrescine,NA,C4H12N2,aq,LA16,OBIGT.9,2021-04-07,HKF,J,77630,-151478,230.2,268,93.9,83.1,26,38.6,-9.5,321.9,-29.4,-0.6,0
+spermidine,NA,C7H19N3,aq,LA16,OBIGT.9,2021-04-07,HKF,J,144361,-222539,338.4,378.6,147.4,130.8,38.8,67,-15.6,465.6,-46.7,-0.8,0
+alaninium,Ala+,C3H8NO2+,aq,Kit15,NA,2023-09-07,HKF,cal,-92000,-133200,47.18,64.5,67.9,20.02,-6.38,-7.07,-0.88,61.6,0.46,-0.21,1
+alaninate,Ala-,C3H6NO2-,aq,Kit15,NA,2023-09-07,HKF,cal,-75360,-121590,30.3,18,59.5,12.55,4.99,18.91,-5.78,28.9,-5.87,-0.32,-1
+argininium+2,Arg+2,C6H16N4O2+2,aq,Kit15,NA,2023-09-07,HKF,cal,-72110,-154860,89.96,105.5,132.6,38.92,-8.28,-15.7,-2.21,120.3,-3.25,0.9,2
+asparaginium,Asn+,C4H9N2O3+,aq,Kit15,NA,2023-09-07,HKF,cal,-128440,-183630,64.65,60.7,85.7,24.64,-4.5,-4.58,-2.24,68,0.06,0.81,1
+asparaginate,Asn-,C4H7N2O3-,aq,Kit15,NA,2023-09-07,HKF,cal,-113250,-172960,49.51,16.5,77.1,17.8,6.85,23.16,-7.12,44.6,-4.36,2.1,-1
+aspartinium,Asp+,C4H8NO4+,aq,Kit15,NA,2023-09-07,HKF,cal,-175170,-227970,58.68,58.1,84.9,22.74,-4.58,0.19,-2.18,58.9,-3.66,-0.73,1
+aspartate-2,Asp-2,C4H5NO4-2,aq,Kit15,NA,2023-09-07,HKF,cal,-153520,-215330,28.43,-9.9,64.8,15.19,9.1,23.54,-8.14,44.4,-12.45,3.16,-2
+cysteinium,Cys+,C3H8NO2S+,aq,Kit15,NA,2023-09-07,HKF,cal,-82660,-123930,54.63,76.3,81.7,22.85,-4.92,2.05,-1.93,71.6,6.86,1.01,1
+cysteinate-2,Cys-2,C3H5NO2S-2,aq,Kit15,NA,2023-09-07,HKF,cal,-54250,-107290,15.16,4.6,60.7,12.26,8.67,37.49,-7.83,49.6,-7.55,3.23,-2
+glutaminium,Gln+,C5H11N2O3+,aq,Kit15,NA,2023-09-07,HKF,cal,-129240,-192540,70.05,73.1,102.7,28.42,-2.72,-2.17,-3.52,81.4,0.02,0.9,1
+glutaminate,Gln-,C5H9N2O3-,aq,Kit15,NA,2023-09-07,HKF,cal,-113720,-182180,52.75,28.7,93.1,21.44,8.52,24.95,-8.33,58,-4.48,2.19,-1
+glutamic-acid+1,Glu+,C5H10NO4+,aq,Kit15,NA,2023-09-07,HKF,cal,-176050,-235700,68.31,65.7,98.1,25.66,-3.2,-5.05,-3.17,54.4,-4.36,-2.2,1
+glutamate-2,Glu-2,C5H7NO4-2,aq,Kit15,NA,2023-09-07,HKF,cal,-153650,-224900,29.42,-5.3,79.7,19.02,10.67,22.11,-9.27,34.8,-5.11,3.24,-2
+histidinate,His-,C6H8N3O2-,aq,Kit15,NA,2023-09-07,HKF,cal,-35760,-97700,58.75,37.9,97.7,21.36,9,25.83,-8.67,61.9,-7.79,0.62,-1
+histidinium+2,His+2,C6H11N3O2+2,aq,Kit15,NA,2023-09-07,HKF,cal,-58750,-116300,73.47,87.8,106.1,32.48,-11.06,-16.13,-0.21,102.9,-4.28,0.69,2
+isoleucinium,Ile+,C6H14NO2+,aq,Kit15,NA,2023-09-07,HKF,cal,-85190,-151830,59.64,120.5,115.1,31.68,-1.42,-6.57,-4.46,121,1.49,0.39,1
+isoleucinate,Ile-,C6H12NO2-,aq,Kit15,NA,2023-09-07,HKF,cal,-68750,-140690,41.92,77.6,106.1,24.15,9.89,21.15,-9.31,96,-4.9,0.75,-1
+leucinium,Leu+,C6H14NO2+,aq,Kit15,NA,2023-09-07,HKF,cal,-87380,-153990,59.75,122.4,117.3,31.28,-1.18,3.94,-4.63,119.1,7.09,1.22,1
+leucinate,Leu-,C6H12NO2-,aq,Kit15,NA,2023-09-07,HKF,cal,-70910,-142750,42.22,77,106.9,24.18,9.97,30.41,-9.37,95.5,2.2,2.51,-1
+lysinium+2,Lys+2,C6H16N2O2+2,aq,Kit15,NA,2023-09-07,HKF,cal,-95610,-168800,76.2,96.2,117,35.18,-9.91,-13.36,-1.03,110.8,-0.83,1.41,2
+methioninium,Met+,C5H12NO2S+,aq,Kit15,NA,2023-09-07,HKF,cal,-80000,-135510,72.13,95.1,114.4,30.54,-1.48,-3.31,-4.41,90.2,0.61,-0.4,1
+methionate,Met-,C5H10NO2S-,aq,Kit15,NA,2023-09-07,HKF,cal,-64410,-124840,55.51,51.8,105.7,24.39,9.85,19.31,-9.28,77.2,-7.41,0.87,-1
+phenylalaninium,Phe+,C9H12NO2+,aq,Kit15,NA,2023-09-07,HKF,cal,-52430,-109500,64.65,121,132.2,35.42,0.38,-0.44,-5.75,125.1,3.12,1.13,1
+phenylalanate,Phe-,C9H10NO2-,aq,Kit15,NA,2023-09-07,HKF,cal,-36730,-98200,49.89,75.7,120.9,28.15,11.44,25.73,-10.43,101.5,-1.74,2.42,-1
+prolinium,Pro+,C5H10NO2+,aq,Kit15,NA,2023-09-07,HKF,cal,-76220,-124440,57.61,73,88.5,24.19,-4.21,-4.18,-2.45,70.1,-2.05,-0.77,1
+prolinate,Pro-,C5H8NO2-,aq,Kit15,NA,2023-09-07,HKF,cal,-59040,-113790,35.72,40.8,82.9,16.94,7.45,32.3,-7.55,59.9,-5.41,0.7,-1
+serinium,Ser+,C3H8NO3+,aq,Kit15,NA,2023-09-07,HKF,cal,-126910,-173740,52.86,58.7,68.5,19.13,-6.3,-2.53,-0.94,56.3,-2.52,-0.82,1
+serinate,Ser-,C3H6NO3-,aq,Kit15,NA,2023-09-07,HKF,cal,-111370,-162070,39.82,12.3,60.4,13.15,5.09,19.39,-5.85,37.1,-9.2,0.35,-1
+threoninium,Thr+,C4H10NO3+,aq,Kit15,NA,2023-09-07,HKF,cal,-122910,-179820,51.61,78.4,86.1,23.15,-4.46,0.49,-2.27,77.2,-1.57,-0.48,1
+threonate,Thr-,C4H8NO3-,aq,Kit15,NA,2023-09-07,HKF,cal,-107330,-169020,35.59,34.7,75.8,15.31,6.71,27.6,-7.02,46.9,-6.02,-0.22,-1
+tryptophanium,Trp+,C11H13N2O2+,aq,Kit15,NA,2023-09-07,HKF,cal,-30050,-97520,71.04,126.6,154.5,41.24,2.72,-4.16,-7.44,134.7,0.62,1.02,1
+tryptophanate,Trp-,C11H11N2O2-,aq,Kit15,NA,2023-09-07,HKF,cal,-14050,-86880,42.99,81.1,141.9,33.75,13.65,21.44,-12.02,111,-4.28,2.31,-1
+tyrosinium,Tyr+,C9H12NO3+,aq,Kit15,NA,2023-09-07,HKF,cal,-94580,-157400,69.88,108,134.7,37.25,0.64,-8.74,-5.94,123,-1.88,1.22,1
+tyrosinate-2,Tyr-2,C9H9NO3-2,aq,Kit15,NA,2023-09-07,HKF,cal,-64820,-136740,39.35,15.3,101.6,24.63,12.97,20.83,-10.93,91.4,-21.73,3.48,-2
+valinium,Val+,C5H12NO2+,aq,Kit15,NA,2023-09-07,HKF,cal,-88450,-146590,55.57,103.5,100.4,27.2,-2.96,-1.29,-3.35,102.5,0.87,0.08,1
+valinate,Val-,C5H10NO2-,aq,Kit15,NA,2023-09-07,HKF,cal,-72070,-138360,28.23,54.8,88.8,20.38,8.07,18.6,-8,76.8,-6.27,0.79,-1
+methylamine,NA,CH5N,aq,RSS+24,NA,2024-04-17,HKF,J,21160,-68270,128.3,155,41.88,35.2091,24.8828,26.0633,-12.9146,125.5616,11.8943,-0.5738,0
+methylaminium,NA,CH6N+,aq,RSS+24,NA,2024-04-17,HKF,J,-39590,-123500,146.8,122,36.28,35.8606,16.2204,28.3764,-12.2979,97.5841,12.1546,0.0309,1
+dimethylamine,NA,C2H7N,aq,RSS+24,NA,2024-04-17,HKF,J,58410,-71600,128.6,260.4,58.73,49.2533,35.2109,45.1814,-20.3738,228.6815,12.8463,-0.6093,0
+dimethylaminium,NA,C2H8N+,aq,RSS+24,NA,2024-04-17,HKF,J,-3500,-122000,167.2,183.4,55.59,51.3762,30.9919,16.065,-12.9085,130.7419,24.6519,-0.2529,1
+trimethylamine,NA,C3H9N,aq,RSS+24,NA,2024-04-17,HKF,J,93610,-76420,130.8,360,78.43,65.4364,48.6966,66.7578,-29.4601,319.2623,16.6223,-0.7581,0
+trimethylaminium,NA,C3H10N+,aq,RSS+24,NA,2024-04-17,HKF,J,37800,-113000,195.3,216,72.43,64.7761,43.7491,6.2756,-13.4359,145.9055,31.3024,-0.7064,1
+ethylamine,NA,C2H7N,aq,RSS+24,NA,2024-04-17,HKF,J,24990,-102100,138.4,232.42,58.61,49.2456,34.8972,45.0715,-20.3276,202.4482,12.1181,-0.5821,0
+ethylaminium,NA,C2H8N+,aq,RSS+24,NA,2024-04-17,HKF,J,-36020,-159500,150.5,201.46,53.21,49.5862,29.2877,16.3257,-12.8381,143.6848,28.3397,-0.0198,1
+diethylamine,NA,C4H11N,aq,RSS+24,NA,2024-04-17,HKF,J,63010,-136600,168,465.39,91.68,76.7289,55.3753,83.5386,-35.213,431.8182,13.6349,-0.6392,0
+diethylaminium,NA,C4H12N+,aq,RSS+24,NA,2024-04-17,HKF,J,170,-189900,200,390.39,88.88,78.1057,56.4394,-5.3644,-13.9605,247.4973,66.8266,-0.7732,1
+triethylamine,NA,C6H15N,aq,RSS+24,NA,2024-04-17,HKF,J,112570,-162900,186.4,609,120.9,100.2133,75.5475,121.1657,-49.3113,560.9575,17.3185,-1.3996,0
+triethylaminium,NA,C6H16N+,aq,RSS+24,NA,2024-04-17,HKF,J,51400,-206100,246.7,457.2,120.8,103.6098,80.7203,-24.6126,-14.9643,280.2045,80.4349,-1.4752,1
+propylamine,NA,C3H9N,aq,RSS+24,NA,2024-04-17,HKF,J,31810,-126000,171.8,326.4,74.15,62.2425,44.3066,62.872,-27.2508,295.4977,12.491,-0.5959,0
+propylaminium,NA,C3H10N+,aq,RSS+24,NA,2024-04-17,HKF,J,-28480,-183900,179.8,294.6,69.45,62.5094,41.5911,7.0286,-13.3467,194.6754,47.4743,-0.4621,1
+dipropylamine,NA,C6H15N,aq,RSS+24,NA,2024-04-17,HKF,J,78070,-188700,215.6,652,123.06,102.5838,75.389,121.6295,-49.7511,614.789,15.1552,-0.6986,0
+dipropylaminium,NA,C6H16N+,aq,RSS+24,NA,2024-04-17,HKF,J,15280,-243800,241.4,577.2,120.86,103.7074,80.8132,-25.1176,-14.9682,351.2591,104.8789,-1.396,1
+tripropylamine,NA,C9H21N,aq,RSS+24,NA,2024-04-17,HKF,J,133060,-239900,268.7,888.91,168.3,141.484,116.7781,-77.2636,-16.4549,522.4594,168.3744,-2.6466,0
+tripropylaminium,NA,C9H22N+,aq,RSS+24,RSS+24.1,2024-04-17,HKF,J,72250,-283800,325.4,736.91,168.2,141.3889,116.6876,-52.3145,-16.4512,433.1724,137.412,-2.669,1
+butylamine,NA,C4H11N,aq,RSS+24,NA,2024-04-17,HKF,J,39460,-151000,198.7,422.6,89.8,75.3091,53.8404,80.981,-34.2705,390.8771,12.8498,-0.6094,0
+butylaminium,NA,C4H12N+,aq,RSS+24,NA,2024-04-17,HKF,J,-21280,-209500,206.2,413.4,85.5,75.3034,53.7714,-2.3667,-13.8502,259.8919,71.4233,-0.8637,1
+dibutylamine,NA,C8H19N,aq,RSS+24,NA,2024-04-17,HKF,J,97630,-235700,265.2,846.98,155.4,129.0434,96.4991,162.3664,-65.1189,806.2203,16.6294,-0.7584,0
+dibutylaminium,NA,C8H20N+,aq,RSS+24,NA,2024-04-17,HKF,J,33300,-292900,289.1,771.98,152.9,129.2965,105.1751,-44.3355,-15.9753,458.7782,144.5546,-2.1183,1
+tributylamine,NA,C12H27N,aq,RSS+24,NA,2024-04-17,HKF,J,159980,-310100,352.2,1181.4,215.7,179.2198,152.704,-104.556,-17.9401,682.2546,227.9489,-3.9107,0
+tributylaminium,NA,C12H28N+,aq,RSS+24,NA,2024-04-17,HKF,J,98530,-353600,412.4,1029.4,215.6,179.0919,152.5823,-79.2975,-17.9351,592.4793,196.9865,-3.9863,1
+pentylamine,NA,C5H13N,aq,RSS+24,NA,2024-04-17,HKF,J,49420,-172800,228.6,514.6,105.7,88.4797,63.7988,99.8176,-41.5162,481.2337,13.5603,-0.6364,0
+pentylaminium,NA,C5H14N+,aq,RSS+24,NA,2024-04-17,HKF,J,-11320,-231300,236.1,482.8,101.4,87.9436,65.8055,-11.3525,-14.3477,296.6807,85.6561,-1.3168,1
+dipentylamine,NA,C10H23N,aq,RSS+24,NA,2024-04-17,HKF,J,114170,-279900,334.3,1006.8,186.33,155.5218,130.1426,-84.6633,-17.0074,582.435,192.3892,-3.6397,0
+dipentylaminium,NA,C10H24N+,aq,RSS+24,NA,2024-04-17,HKF,J,50830,-335100,361.6,931.8,183.87,153.7838,128.488,-60.5807,-16.939,542.3621,177.1117,-3.2169,1
+tripentylamine,NA,C15H33N,aq,RSS+24,NA,2024-04-17,HKF,J,187110,-377000,446.1,1421.1,263.1,216.8582,188.5373,-130.93,-19.4215,809.705,276.7846,-5.3326,0
+tripentylaminium,NA,C15H34N+,aq,RSS+24,NA,2024-04-17,HKF,J,125660,-420500,506.3,1269.1,263,216.7303,188.4155,-105.672,-19.4164,719.9298,245.8222,-5.4082,1
+hexylamine,NA,C6H15N,aq,RSS+24,NA,2024-04-17,HKF,J,58850,-197300,251.2,602.5,121.6,101.7309,73.5475,118.5386,-48.7319,568.5725,13.7805,-0.6448,0
+hexylaminium,NA,C6H16N+,aq,RSS+24,NA,2024-04-17,HKF,J,-1790,-255200,260.4,575.7,117.3,100.6368,77.8899,-20.838,-14.8473,347.745,104.5767,-1.6841,1
+dihexylamine,NA,C12H27N,aq,RSS+24,NA,2024-04-17,HKF,J,133140,-328800,379.5,1192.6,217.93,180.7768,154.1863,-103.781,-18.0014,685.0248,230.2305,-4.324,0
+dihexylaminium,NA,C12H28N+,aq,RSS+24,NA,2024-04-17,HKF,J,69800,-384000,406.8,1117.6,215.47,179.0388,152.5317,-79.698,-17.933,644.9519,214.953,-3.9012,1
+trihexylamine,NA,C18H39N,aq,RSS+24,NA,2024-04-17,HKF,J,215640,-450300,513.8,1699.8,310.5,254.7407,224.6029,-159.6063,-20.9124,963.5898,333.5465,-6.359,0
+trihexylaminium,NA,C18H40N+,aq,RSS+24,NA,2024-04-17,HKF,J,154160,-493800,574.1,1547.8,310.4,254.6127,224.4811,-134.3476,-20.9074,873.8145,302.5841,-6.4346,1
+heptylamine,NA,C7H17N,aq,RSS+24,NA,2024-04-17,HKF,J,67470,-220500,280.9,684.7,137.6,116.4238,92.9198,-53.7436,-15.4686,401.0852,126.7782,-2.8316,0
+heptylaminium,NA,C7H18N+,aq,RSS+24,NA,2024-04-17,HKF,J,6830,-278400,290.1,664.4,133.2,113.2791,89.9259,-29.8427,-15.3449,395.5989,122.6451,-2.134,1
+diheptylamine,NA,C14H31N,aq,RSS+24,NA,2024-04-17,HKF,J,150380,-375200,438.9,1370,249.53,205.8988,178.1035,-121.6437,-18.9901,780.7326,266.3672,-5.2237,0
+diheptylaminium,NA,C14H32N+,aq,RSS+24,NA,2024-04-17,HKF,J,87040,-430400,466.2,1295,247.07,204.1608,176.4489,-97.5611,-18.9217,740.6597,251.0897,-4.8009,1
+triheptylamine,NA,C21H45N,aq,RSS+24,NA,2024-04-17,HKF,J,241370,-520000,603,1965.9,357.9,292.4236,260.4786,-186.401,-22.3955,1107.1515,387.7515,-7.7087,0
+triheptylaminium,NA,C21H46N+,aq,RSS+24,NA,2024-04-17,HKF,J,179920,-563500,663.2,1813.9,357.8,292.2957,260.3568,-161.1423,-22.3905,1017.3762,356.7891,-7.7842,1
+octylamine,NA,C8H19N,aq,RSS+24,NA,2024-04-17,HKF,J,76410,-247500,296.8,773.4,153.24,128.9839,104.8774,-63.7755,-15.963,450.8588,144.8465,-3.0724,0
+octylaminium,NA,C8H20N+,aq,RSS+24,NA,2024-04-17,HKF,J,15760,-305400,306,753.1,148.3,125.4003,101.4658,-39.4797,-15.8219,445.3725,140.7135,-2.3748,1
+dioctylamine,NA,C16H35N,aq,RSS+24,NA,2024-04-17,HKF,J,168150,-429300,470.7,1547.4,281.13,231.2789,202.2663,-141.9414,-19.989,880.2798,302.5039,-5.7053,0
+dioctylaminium,NA,C16H36N+,aq,RSS+24,NA,2024-04-17,HKF,J,104810,-484500,498,1472.4,278.67,229.5409,200.6117,-117.8588,-19.9206,840.2069,287.2264,-5.2825,1
+trioctylamine,NA,C24H51N,aq,RSS+24,NA,2024-04-17,HKF,J,268170,-601000,650.7,2232,405.3,330.4938,296.7229,-216.8474,-23.8939,1256.4723,441.9566,-8.431,0
+trioctylaminium,NA,C24H52N+,aq,RSS+24,NA,2024-04-17,HKF,J,206620,-644600,710.9,2080,405.2,330.3659,296.6011,-191.5887,-23.8888,1166.697,410.9942,-8.5066,1
+benzylamine,NA,C7H9N,aq,RSS+24,NA,2024-04-17,HKF,J,176600,24400,213.5526,375,104.7,90.3198,68.0677,-35.631,-14.4413,228.9432,63.6907,-1.8115,0
+benzylaminium,NA,C7H10N+,aq,RSS+24,NA,2024-04-17,HKF,J,122920,-30900,208.1134,354.71,98.91,86.1823,64.1287,-12.0036,-14.2784,225.4908,59.5577,-0.8923,1
+dibenzylamine,NA,C14H15N,aq,RSS+24,NA,2024-04-17,HKF,J,371660,117600,304.1482,675.11,184.97,154.6983,129.3586,-86.325,-16.975,392.2302,124.8231,-3.1835,0
+dibenzylaminium,NA,C14H16N+,aq,RSS+24,NA,2024-04-17,HKF,J,323070,70200,308.1482,643.56,179.69,150.887,125.7301,-62.2382,-16.825,380.8664,118.3964,-2.4072,1
+tribenzylamine,NA,C21H21N,aq,RSS+24,NA,2024-04-17,HKF,J,564890,210800,400.8728,975.22,265.24,219.0195,190.5949,-136.4786,-19.5065,554.6651,185.9555,-4.6483,0
+tribenzylaminium,NA,C21H22N+,aq,RSS+24,NA,2024-04-17,HKF,J,537050,160300,324.8728,932.41,260.47,216.3705,188.0729,-119.8176,-19.4023,547.825,177.2352,-2.6605,1
+"benzyl alcohol",NA,C7H8O,aq,RSS+24,NA,2024-04-17,HKF,J,-19570,-154000,214.6,402.1,101.36,78.4078,77.9205,113.8881,-44.5309,293.8163,42.7133,-2.3384,0