[CHNOSZ-commits] r719 - in pkg/CHNOSZ: . R inst inst/extdata/OBIGT inst/extdata/adds inst/extdata/thermo man vignettes

[noreply at r-forge.r-project.org]

Author: jedick
Date: 2022-04-07 08:54:29 +0200 (Thu, 07 Apr 2022)
New Revision: 719

Removed:
   pkg/CHNOSZ/inst/extdata/OBIGT/biotic_aq.csv
Modified:
   pkg/CHNOSZ/DESCRIPTION
   pkg/CHNOSZ/R/thermo.R
   pkg/CHNOSZ/inst/NEWS.Rd
   pkg/CHNOSZ/inst/extdata/OBIGT/organic_aq.csv
   pkg/CHNOSZ/inst/extdata/adds/OBIGT_check.csv
   pkg/CHNOSZ/inst/extdata/thermo/stoich.csv.xz
   pkg/CHNOSZ/man/thermo.Rd
   pkg/CHNOSZ/vignettes/OBIGT.Rmd
Log:
OBIGT: Merge biotic_aq.csv into organic_aq.csv


Modified: pkg/CHNOSZ/DESCRIPTION
===================================================================
--- pkg/CHNOSZ/DESCRIPTION	2022-04-06 14:12:40 UTC (rev 718)
+++ pkg/CHNOSZ/DESCRIPTION	2022-04-07 06:54:29 UTC (rev 719)
@@ -1,6 +1,6 @@
-Date: 2022-04-06
+Date: 2022-04-07
 Package: CHNOSZ
-Version: 1.9.9-11
+Version: 1.9.9-12
 Title: Thermodynamic Calculations and Diagrams for Geochemistry
 Authors at R: c(
     person("Jeffrey", "Dick", , "j3ffdick at gmail.com", role = c("aut", "cre"),

Modified: pkg/CHNOSZ/R/thermo.R
===================================================================
--- pkg/CHNOSZ/R/thermo.R	2022-04-06 14:12:40 UTC (rev 718)
+++ pkg/CHNOSZ/R/thermo.R	2022-04-07 06:54:29 UTC (rev 719)
@@ -60,7 +60,7 @@
     sources_gas <- paste0(c("inorganic"), "_gas")
     sources <- c(sources_aq, sources_cr, sources_gas)
   } else {
-    sources_aq <- paste0(c("H2O", "inorganic", "organic", "biotic"), "_aq")
+    sources_aq <- paste0(c("H2O", "inorganic", "organic"), "_aq")
     sources_cr <- paste0(c("inorganic", "organic", "Berman"), "_cr")
     sources_liq <- paste0(c("organic"), "_liq")
     sources_gas <- paste0(c("inorganic", "organic"), "_gas")

Modified: pkg/CHNOSZ/inst/NEWS.Rd
===================================================================
--- pkg/CHNOSZ/inst/NEWS.Rd	2022-04-06 14:12:40 UTC (rev 718)
+++ pkg/CHNOSZ/inst/NEWS.Rd	2022-04-07 06:54:29 UTC (rev 719)
@@ -32,12 +32,12 @@
     \itemize{
 
       \item Add the following \emph{Disclaimer} to the Aqueous Inorganic
-      section of \strong{OBIGT.Rmd}: A choice has been made to put inorganic
-      and organic species into separate data files. There is a well-known
-      ambiguity owing to the slightly different usage of these \emph{-ic} words
-      in different fields. That is, while CH\s{4} (methane) is classified in
-      chemistry as an organic compound, in nature it can be derived from living
-      organisms or formed abiotically
+      section of \strong{OBIGT.Rmd}: To make the database easier to maintain,
+      inorganic and organic species have been placed into separate data files,
+      but some ambiguities surround the usage of these \emph{*-ic*} words in
+      different contexts. In particular, while CH\s{4} (methane) is classified
+      in chemistry as an organic compound, in nature it can be derived from
+      living organisms or formed abiotically
       (\href{https://doi.org/10.1002/rog.20011}{Etiope and Sherwood Lollar,
         2013}) – that is, through inorganic processes. For practical reasons,
       CH\s{4} is placed in the \dQuote{inorganic} data files in OBIGT simply so
@@ -46,6 +46,8 @@
       remove hundreds of more complex organic compounds while keeping CH\s{4}
       is useful for some models of inorganic reactions in hydrothermal systems.
 
+      \item Merge \file{biotic_aq.csv} into \file{organic_aq.csv}.
+
     }
   }
 

Deleted: pkg/CHNOSZ/inst/extdata/OBIGT/biotic_aq.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/biotic_aq.csv	2022-04-06 14:12:40 UTC (rev 718)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/biotic_aq.csv	2022-04-07 06:54:29 UTC (rev 719)
@@ -1,330 +0,0 @@
-name,abbrv,formula,state,ref1,ref2,date,E_units,G,H,S,Cp,V,a1.a,a2.b,a3.c,a4.d,c1.e,c2.f,omega.lambda,z.T
-alanine,Ala,C3H7NO2,aq,AH97b,DLH06.1,2006-08-25,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,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,AH97b,DLH06.1,2006-08-25,cal,-69930,-154880,82.57,77.6,122.5,31.72,0.22,5.46,-5.15,103.8,-9.6,0.73,0
-argininate,Arg-,C6H13N4O2-,aq,AH97b,DLH06.1,2006-08-25,cal,-40340,-129420,68.72,81.1,143,31.28,13.76,32.12,-9.94,141.9,-19.6,2.3,0
-asparagine,Asn,C4H8N2O3,aq,AH97b,DLH06.1,2006-08-25,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,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,AH97b,DLH06.1,2006-08-25,cal,-167170,-224540,43.34,2.7,64.8,16.96,5.77,10.11,-6.37,56.3,-15.3,2.47,0
-cysteine,Cys,C3H7NO2S,aq,AH97b,DLH06.1,2006-08-25,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,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,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,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,AH97b,DLH06.1,2006-08-25,cal,-167210,-234150,43.86,7.6,80,20.49,6.96,10.86,-7.02,47.6,-7.8,2.65,0
-glycine,Gly,C2H5NO2,aq,Kit14,DLH06.3,2019-02-06,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,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,AH97b,DLH06.1,2006-08-25,cal,-56700,-115250,70.13,59.1,97,26.64,-3.4,-0.88,-3.07,88,-12,0.5,0
-isoleucine,Ile,C6H13NO2,aq,AH97b,DLH06.1,2006-08-25,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,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,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,AH97b,DLH06.1,2006-08-25,cal,-92890,-170370,61.82,67.9,107.5,28.62,-1.51,4.47,-3.99,95.2,-8,1.21,0
-lysinate,Lys-,C6H13N2O2-,aq,AH97b,DLH06.1,2006-08-25,cal,-66310,-146340,53.27,72.8,112.2,28.29,10.53,2.97,-7.61,133.7,-18,2.67,0
-methionine,Met,C5H11NO2S,aq,LD12.2,DLH06.4,2015-07-10,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,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,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,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,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,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,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,AH97b,DLH06.1,2006-08-25,cal,-79380,-149420,45.66,51.2,111.8,26.34,10.49,16.42,-7.59,109,-16,2.78,0
-valine,Val,C5H11NO2,aq,AH97b,DLH06.1,2006-08-25,cal,-85330,-146420,45.68,74,90.9,21.35,4.48,14.58,-6.12,83.8,-4.3,0.12,0
-xylose,xylose,C5H10O5,aq,AP01,SLOP07.2,2007-11-13,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,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,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,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,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,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,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,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,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,cal,-217816,-301734,60.81,84.13,111,26.23,7.5,9.554,-6.998,127.95,-20.756,0.215,0
-"cis-aconitic acid",NA,C6H6O6,aq,CS16,NA,2016-12-21,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,cal,-113600,-137400,60.4,-3.7,51.5,9.0836,13.862,1.4526,-3.3521,11.2428,-4.1508,0.7144,-1
-adenine,NA,C5H5N5,aq,LH06a,LCT17,2017-07-26,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,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,cal,-316226,-458666,54.54,28.47,172.9,2.3604,116.9948,-18.924,-2.0576,91.85,-16.4,3.35,-2
[TRUNCATED]

To get the complete diff run:
    svnlook diff /svnroot/chnosz -r 719