[CHNOSZ-commits] r182 - in pkg/CHNOSZ: . data inst inst/extdata/OBIGT inst/extdata/supcrt vignettes

noreply at r-forge.r-project.org noreply at r-forge.r-project.org
Wed Mar 8 15:25:12 CET 2017 

Author: jedick
Date: 2017-03-08 15:25:11 +0100 (Wed, 08 Mar 2017)
New Revision: 182

Modified:
   pkg/CHNOSZ/DESCRIPTION
   pkg/CHNOSZ/data/refs.csv
   pkg/CHNOSZ/inst/NEWS
   pkg/CHNOSZ/inst/extdata/OBIGT/LaRowe_aq.csv
   pkg/CHNOSZ/inst/extdata/OBIGT/LaRowe_cr.csv
   pkg/CHNOSZ/inst/extdata/OBIGT/Shock_aq.csv
   pkg/CHNOSZ/inst/extdata/OBIGT/Shock_gas.csv
   pkg/CHNOSZ/inst/extdata/supcrt/compare.R
   pkg/CHNOSZ/vignettes/anintro.Rmd
   pkg/CHNOSZ/vignettes/obigt.Rmd
Log:
some data updates


Modified: pkg/CHNOSZ/DESCRIPTION
===================================================================
--- pkg/CHNOSZ/DESCRIPTION	2017-03-04 07:24:47 UTC (rev 181)
+++ pkg/CHNOSZ/DESCRIPTION	2017-03-08 14:25:11 UTC (rev 182)
@@ -1,20 +1,22 @@
-Date: 2017-03-04
+Date: 2017-03-08
 Package: CHNOSZ
-Version: 1.0.8-71
+Version: 1.0.8-72
 Title: Chemical Thermodynamics and Activity Diagrams
 Author: Jeffrey Dick
 Maintainer: Jeffrey Dick <j3ffdick at gmail.com>
 Depends: R (>= 3.1.0)
 Suggests: limSolve, testthat, knitr, rmarkdown, tufte, RSVGTipsDevice
 Imports: grDevices, graphics, stats, utils, colorspace
-Description: Functions and data sets to support chemical thermodynamic modeling in biochemistry
-  and low-temperature geochemistry. The features include calculation of the standard molal
-  thermodynamic properties and chemical affinities of reactions involving minerals and/or
-  biomolecules; a database of thermodynamic properties of aqueous, crystalline and gaseous
-  species; amino acid group additivity for the standard molal thermodynamic properties of
-  neutral and ionized proteins; use of the revised Helgeson-Kirkham-Flowers equations of state
-  for aqueous species; construction of equilibrium activity diagrams as a function of
-  temperature, pressure, and chemical activities or fugacities of basis species.
+Description: Tools for thermodynamic calculations in compositional biology and
+  low-temperature geochemistry. Thermodynamic properties are taken from a database
+  including aqueous species, minerals, and biomolecules, or from amino acid group
+  additivity for proteins. High-temperature properties are calculated using the
+  revised Helgeson-Kirkham-Flowers equations of state for aqueous species. Functions
+  are provided to define a system using basis species, automatically balance reactions,
+  calculate the chemical affinities of reactions for selected species, and plot the
+  results on potential diagrams or equilibrium activity diagrams. Experimental functions
+  calculate activity coefficients for aqueous species or optimize multiple thermodynamic
+  variables using an objective function for chemical activities.
 License: GPL (>= 2)
 BuildResaveData: no
 ZipData: no

Modified: pkg/CHNOSZ/data/refs.csv
===================================================================
--- pkg/CHNOSZ/data/refs.csv	2017-03-04 07:24:47 UTC (rev 181)
+++ pkg/CHNOSZ/data/refs.csv	2017-03-08 14:25:11 UTC (rev 182)
@@ -13,7 +13,7 @@
 PB82,"L. N. Plummer and E. Busenberg",1982,"aragonite and calcite","Geochim. Cosmochim. Acta 46, 1011-1040",http://dx.doi.org/10.1016/0016-7037(82)90056-4
 WEP+82,"D. D. Wagman, W. H. Evans et al.",1982,"gases GHS","J. Phys. Chem. Ref. Data 11, 1-392",http://dx.doi.org/10.1063/1.555661
 WEP+82.1,"D. D. Wagman, W. H. Evans et al.",1982,manganosite,"J. Phys. Chem. Ref. Data 11, 1-392",http://dx.doi.org/10.1063/1.555661
-WEP+82.2,"D. D. Wagman, W. H. Evans et al.",1982,MgSO4,"J. Phys. Chem. Ref. Data 11, 1-392",http://dx.doi.org/10.1063/1.555661
+WEP+82.2,"D. D. Wagman, W. H. Evans et al.",1982,MgSO<sub>4</sub>,"J. Phys. Chem. Ref. Data 11, 1-392",http://dx.doi.org/10.1063/1.555661
 BH83,"T. S. Bowers and H. C. Helgeson",1983,rutile,"Geochim. Cosmochim. Acta 47, 1247-1275",http://dx.doi.org/10.1016/0016-7037(83)90066-2
 Hel85,"H. C. Helgeson",1985,"ferrosilite and siderite","Am. J. Sci. 285, 845-855",http://dx.doi.org/10.2475/ajs.285.9.845
 JH85,"K. J. Jackson and H. C. Helgeson",1985,"Sn minerals","Econ. Geol. 80, 1365-1378",http://dx.doi.org/10.2113/gsecongeo.80.5.1365
@@ -23,7 +23,7 @@
 SHS89,"E. L. Shock, H. C. Helgeson and D. A. Sverjensky",1989,"inorganic neutral species","Geochim. Cosmochim. Acta 53, 2157-2183",http://dx.doi.org/10.1016/0016-7037(89)90341-4
 SH90,"E. L. Shock and H. C. Helgeson",1990,"organic species","Geochim. Cosmochim. Acta 54, 915-945",http://dx.doi.org/10.1016/0016-7037(90)90429-O
 Joh92a,"J. W. Johnson",1992,"steam, Cp represented by Maier-Kelley equation","personal communication",
-SPRONS92.1,"H. C. Helgeson et al.",1992,"titanite; @BH83 + "Gibbs free energies and enthalpies were corrected to be consistent with updated values of Gibbs free energies of Ca<sup>2+</sup> and CO<sub>3</sub><sup>2-</sup> [@SH88] together with the solubilities of calcite and aragonite reported by @PB82 "","slop98.dat computer data file",
+SPRONS92.1,"H. C. Helgeson et al.",1992,"titanite: @BH83 + "Gibbs free energies and enthalpies were corrected to be consistent with updated values of Gibbs free energies of Ca<sup>2+</sup> and CO<sub>3</sub><sup>2-</sup> [@SH88] together with the solubilities of calcite and aragonite reported by @PB82 "","slop98.dat computer data file",
 SPRONS92.2,"H. C. Helgeson et al.",1992,"Ca-bearing minerals; "Gibbs free energies and enthalpies were corrected to be consistent with updated values of Gibbs free energies of Ca<sup>2+</sup> and CO<sub>3</sub><sup>2-</sup> [@SH88] together with the solubilities of calcite and aragonite reported by @PB82 "","slop98.dat computer data file",
 SPRONS92.3,"H. C. Helgeson et al.",1992,""Parameters given provide smooth metastable extrapolation of one-bar steam properties predicted by the @HGK84 equation of state to temperatures < the saturation temperature (99.632 C)."","slop98.dat computer data file",
 Sho92,"E. L. Shock",1992,"diglycine, alanylglycine, leucylglycine, and diketopiperazine","Geochim. Cosmochim. Acta 56, 3481-3491",http://dx.doi.org/10.1016/0016-7037(92)90392-V
@@ -40,6 +40,8 @@
 Sho95,"E. L. Shock",1995,"carboxylic acids","Am. J. Sci. 295, 496-580",http://dx.doi.org/10.2475/ajs.295.5.496
 AH97b,"J. P. Amend and H. C. Helgeson",1997,"amino acids GHS","J. Chem. Soc., Faraday Trans. 93, 1927-1941",http://dx.doi.org/10.1039/A608126F
 DSM+97,"J. D. Dale, E. L. Shock et al.",1997,alkylphenols,"Geochim. Cosmochim. Acta 61, 4017-4024",http://dx.doi.org/10.1016/S0016-7037(97)00212-3
+DSM+97.1,"J. D. Dale, E. L. Shock et al.",1997,"phenol, and cresol isomers","Geochim. Cosmochim. Acta 61, 4017-4024",http://dx.doi.org/10.1016/S0016-7037(97)00212-3
+DSM+97.2,"J. D. Dale, E. L. Shock et al.",1997,"dimethylphenol isomers","Geochim. Cosmochim. Acta 61, 4017-4024",http://dx.doi.org/10.1016/S0016-7037(97)00212-3
 MS97,"T. M. McCollom and E. L. Shock",1997,"MgSO<sub>4</sub>, NaSO<sub>4</sub><sup>-</sup>, and HCl","Geochim. Cosmochim. Acta 61, 4375-4391",http://dx.doi.org/10.1016/S0016-7037(97)00241-X
 MS97.1,"T. M. McCollom and E. L. Shock",1997,"sulfur","Geochim. Cosmochim. Acta 61, 4375-4391",http://dx.doi.org/10.1016/S0016-7037(97)00241-X
 SSB97,"E. L. Shock, D. C. Sassani and H. Betz",1997,"uranium species","Geochim. Cosmochim. Acta 61, 4245-4266",http://dx.doi.org/10.1016/S0016-7037(97)00240-8
@@ -64,6 +66,7 @@
 SLOP98.11,"E. L. Shock et al.",1998,""Data and parameters as used by @MS97. "","slop98.dat computer data file",http://geopig.asu.edu/?q=tools
 SS98a,"D. C. Sassani and E. L. Shock",1998,"platinum-group ions and complexes","Geochim. Cosmochim. Acta 62, 2643-2671",http://dx.doi.org/10.1016/S0016-7037(98)00049-0
 SS98a.1,"D. C. Sassani and E. L. Shock",1998,"platinum-group solids","Geochim. Cosmochim. Acta 62, 2643-2671",http://dx.doi.org/10.1016/S0016-7037(98)00049-0
+SS98a.2,"D. C. Sassani and E. L. Shock",1998,"Rh+3","Geochim. Cosmochim. Acta 62, 2643-2671",http://dx.doi.org/10.1016/S0016-7037(98)00049-0
 HS99,"J. R. Haas and E. L. Shock",1998,"chloroethylene species","Geochim. Cosmochim. Acta 63, 3429-3441",http://dx.doi.org/10.1016/S0016-7037(99)00276-8
 MS99,"W. M. Murphy and E. L. Shock",1999,"actinides","Rev. Mineral. Geochem. 38, 221-253",http://rimg.geoscienceworld.org/content/38/1/221
 PSK99,"P. Prapaipong, E. L. Shock and C. M. Koretsky",1999,"metal-dicarboxylate complexes","Geochim. Cosmochim. Acta 63, 2547-2577",http://dx.doi.org/10.1016/S0016-7037(99)00146-5
@@ -79,7 +82,7 @@
 MLS+03,"J. Majzlan, B. E. Lang et al.",2003,"goethite, lepidocrocite, and maghemite Cp","Am. Mineral. 88, 846-854",http://dx.doi.org/10.2138/am-2003-5-613
 MSB+04,"J. Majzlan, R. Stevens et al.",2004,"hydronium jarosite","Phys. Chem. Mineral. 31, 518-531",http://dx.doi.org/10.1007/s00269-004-0405-z
 SR04,"M. D. Schulte and K. L. Rogers",2004,"alkane thiols","Geochim. Cosmochim. Acta 68, 1087-1097",http://dx.doi.org/10.1016/j.gca.2003.06.001
-HPT06,"B. Hawrylak, R. Palepu and P. R. Tremaine",2006,"methyldiethanolamine and methyldiethanolammonium chloride","J. Chem. Thermodynamics 38, 988-1007",http://dx.doi.org.ezproxy1.lib.asu.edu/10.1016/j.jct.2005.10.013
+HPT06,"B. Hawrylak, R. Palepu and P. R. Tremaine",2006,"methyldiethanolamine and methyldiethanolammonium chloride HKF parameters","J. Chem. Thermodynamics 38, 988-1007",http://dx.doi.org.ezproxy1.lib.asu.edu/10.1016/j.jct.2005.10.013
 LH06a,"D. E. LaRowe and H. C. Helgeson",2006,"nucleic-acid bases, nucleosides, and nucleotides","Geochim. Cosmochim. Acta 70, 4680-4724",http://dx.doi.org/10.1016/j.gca.2006.04.010
 LH06a.1,"D. E. LaRowe and H. C. Helgeson",2006,"citric acid and citrate","Geochim. Cosmochim. Acta 70, 4680-4724",http://dx.doi.org/10.1016/j.gca.2006.04.010
 LH06b,"D. E. LaRowe and H. C. Helgeson",2006,"Mg-complexed adenosine nucleotides (ATP), NAD, and NADP","Thermochim. Acta 448, 82-106",http://dx.doi.org/10.1016/j.tca.2006.06.008
@@ -87,7 +90,7 @@
 DLH06,"J. M. Dick, D. E. LaRowe and H. C. Helgeson",2006,"amino acid, protein, and organic groups","Biogeosciences 3, 311-336",http://dx.doi.org/10.5194/bg-3-311-2006
 DLH06.1,"J. M. Dick, D. E. LaRowe and H. C. Helgeson",2006,"amino acids HKF parameters","Biogeosciences 3, 311-336",http://dx.doi.org/10.5194/bg-3-311-2006
 DLH06.2,"J. M. Dick, D. E. LaRowe and H. C. Helgeson",2006,"Gly-X-Gly tripeptides","Biogeosciences 3, 311-336",http://dx.doi.org/10.5194/bg-3-311-2006
-MNM+06,"J. Majzlan, A. Navrotsky et al.",2006,"coquimbite, ferricopiapite, rhomboclase","Eur. J. Mineral. 18, 175-186",http://dx.doi.org/10.1127/0935-1221/2006/0018-0175
+MNM+06,"J. Majzlan, A. Navrotsky et al.",2006,"coquimbite, ferricopiapite, and rhomboclase","Eur. J. Mineral. 18, 175-186",http://dx.doi.org/10.1127/0935-1221/2006/0018-0175
 Dic07,"J. M. Dick",2007,"glutathione, cystine, and cystine sidechain","Ph.D. Dissertation, U.C. Berkeley",
 MA07,"L. Marini and M. Accornero",2007,"metal-arsenate and metal-arsenite complexes","Environ. Geol. 52, 1343-1363",http://dx.doi.org/10.1007/s00254-006-0578-5
 SLOP07.1,"E. L. Shock et al.",2007,"corrected charge of Pu(Oxal)+2","slop07.dat computer data file",http://geopig.asu.edu/?q=tools
@@ -105,7 +108,12 @@
 LD12.3,"D. E. LaRowe and J. M. Dick",2012,"methionine sidechain GHS","Geochim. Cosmochim. Acta 80, 70-91",http://10.1016/j.gca.2011.11.041
 DEH+13,"J. M. Dick, K. A. Evans et al.",2013,"phenanthrene and methylphenanthrene isomers","Geochim. Cosmochim. Acta 122, 247-266",http://dx.doi.org/10.1016/j.gca.2013.08.020
 SLOP15.1,"E. L. Shock et al.",2015,""Enthalpy changed to be compatible with the equation ΔH=ΔG+TΔS for the formation reaction from elements."","slop15.dat computer data file",http://geopig.asu.edu/?q=tools
-SLOP15.2,"E. L. Shock et al.",2015,""Enthalpy changed to be compatible with the equation ΔH=ΔG+TΔS for the formation reaction from elements. See footnote h in table 2 of @SSH97."","slop15.dat computer data file",http://geopig.asu.edu/?q=tools
+SLOP15.2,"E. L. Shock et al.",2015,"Zn(Ac)3-: "Enthalpy changed to be compatible with the equation ΔH=ΔG+TΔS for the formation reaction from elements. See footnote h in table 2 of @SSH97."","slop15.dat computer data file",http://geopig.asu.edu/?q=tools
+SLOP15.3,"E. L. Shock et al.",2015,"formaldehyde: "Entropy corrected to be compatible with the equation ΔH=ΔG+TΔS for the formation reaction from elements. See footnote i in table 2 of @SS93."","slop15.dat computer data file",http://geopig.asu.edu/?q=tools
+SLOP15.4,"E. L. Shock et al.",2015,"adipic acid and n-dodecanoate: "Gibbs free energy corrected to be compatible with the equation ΔG=ΔH-TΔS for the formation reaction from elements. See footnote y in table 4 of @Sho95."","slop15.dat computer data file",http://geopig.asu.edu/?q=tools
+SLOP15.5,"E. L. Shock et al.",2015,"n-octanoate: "Enthalpy corrected to be compatible with the equation ΔG=ΔH-TΔS for the formation reaction from elements. See footnote ab in table 4 of @Sho95."","slop15.dat computer data file",http://geopig.asu.edu/?q=tools
+SLOP15.6,"E. L. Shock et al.",2015,""Enthalpy corrected to be compatible with the equation ΔG=ΔH-TΔS for the formation reaction from elements."","slop15.dat computer data file",http://geopig.asu.edu/?q=tools
+SLOP15.7,"E. L. Shock et al.",2015,"heptanol, hexanol, and octanol: "Minor differences in Gibbs energy, entropy, omega, a1, a2, a3, a4 and c1 values compared to @SH90."","slop15.dat computer data file",http://geopig.asu.edu/?q=tools
 CS16,"P. A. Canovas III and E. L. Shock",2016,"citric acid cycle metabolites","Geochim. Cosmochim. Acta 195, 293-322",http://dx.doi.org/10.1016/j.gca.2016.08.028
 CS16.1,"P. A. Canovas III and E. L. Shock",2016,"citric acid species HKF a<sub>1</sub>--a<sub>4</sub> parameters","Geochim. Cosmochim. Acta 195, 293-322",http://dx.doi.org/10.1016/j.gca.2016.08.028
 UniProt,"The UniProt Consortium",2017,,"The UniProt knowledgebase",http://www.uniprot.org/
@@ -116,4 +124,4 @@
 CHNOSZ.5,"J. M. Dick",2017,"AuCl4- renamed to AuCl4-3","CHNOSZ package documentation",http://chnosz.net
 CHNOSZ.6,"J. M. Dick",2017,"dipeptides not included in slop files after slop98.dat","CHNOSZ package documentation",http://chnosz.net
 CHNOSZ.7,"J. M. Dick",2017,"charge of NpO2(Oxal), La(Succ)+, NH4(Succ)-, and NpO2(Succ) as listed by @PSK99","CHNOSZ package documentation",http://chnosz.net
-CHNOSZ.8,"J. M. Dick",2017,"Incorrect values of HKF *a*<sub>1</sub>--*a*<sub>4</sub> parameters for [-CH2NH2] were printed in Table 6 of @DLH06; corrected values are used here","CHNOSZ package documentation",http://chnosz.net
+CHNOSZ.8,"J. M. Dick",2017,"Incorrect values of HKF a<sub>1</sub>--a<sub>4</sub> parameters for [-CH2NH2] were printed in Table 6 of @DLH06; corrected values are used here.","CHNOSZ package documentation",http://chnosz.net

Modified: pkg/CHNOSZ/inst/NEWS
===================================================================
--- pkg/CHNOSZ/inst/NEWS	2017-03-04 07:24:47 UTC (rev 181)
+++ pkg/CHNOSZ/inst/NEWS	2017-03-08 14:25:11 UTC (rev 182)
@@ -1,4 +1,4 @@
-CHANGES IN CHNOSZ 1.0.8-71 (2017-03-04)
+CHANGES IN CHNOSZ 1.0.8-72 (2017-03-08)
 ---------------------------------------
 
 DOCUMENTATION:

Modified: pkg/CHNOSZ/inst/extdata/OBIGT/LaRowe_aq.csv
===================================================================
--- pkg/CHNOSZ/inst/extdata/OBIGT/LaRowe_aq.csv	2017-03-04 07:24:47 UTC (rev 181)
+++ pkg/CHNOSZ/inst/extdata/OBIGT/LaRowe_aq.csv	2017-03-08 14:25:11 UTC (rev 182)
@@ -6,170 +6,170 @@
 uracil,NA,C4H4N2O2,aq,"LH06a [S07]",NA,3.Feb.03,-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 [S07]",NA,3.Feb.03,-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 [S07]",NA,3.Feb.03,-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 [S07]",NA,3.Feb.03,-46499,-148490,87.19,120.3,170.7,39.5452,12.9013,8.9651,-8.8169,163.2,-20.1,0.23,0
+adenosine,NA,C10H13N5O4,aq,"LH06a [S07]",NA,3.Feb.03,-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 [S07]",NA,3.Feb.03,-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 [S07]",NA,3.Feb.03,-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 [S07]",NA,3.Feb.03,-183083,-284694,84.42,110.5,167.4,38.1602,10.9585,12.3953,-7.1879,143.4,-14.9,0.29,0
+thymidine,NA,C10H14N2O6,aq,"LH06a [S07]",NA,3.Feb.03,-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 [S07]",NA,3.Feb.03,-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 [S07]",NA,3.Feb.03,-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 [S07]",NA,24.Sep.06,-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 [S07]",NA,3.Feb.03,-71539,-176273,77.99,115.8,173.2,39.4526,15.4982,14.2847,-10.5692,160.3,-20.1,0.39,0
-deoxythymidine,NA,C10H14N2O5,aq,"LH06a [S07]",NA,3.Feb.03,-149556,-242588,88.68,101.4,167.5,38.8728,11.4509,-7.7797,-3.6098,134.4,-14.9,0.29,0
+deoxyguanosine,NA,C10H13N5O4,aq,"LH06a [S07]",NA,3.Feb.03,-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 [S07]",NA,3.Feb.03,-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 [S07]",NA,3.Feb.03,-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,NA,C10H12N5O7P-2,aq,"LH06a [S07]",NA,3.Feb.03,-247417,-389148,52.89,61.68,161.03,2.3198,108.8148,-18.734,-1.7194,130.2,-19.82,3.1,-2
-HAMP-,NA,C10H13N5O7P-,aq,"LH06a [S07]",NA,3.Feb.03,-255617,-388308,83.21,114.39,187.55,2.4065,126.2531,-19.139,-2.4403,187.95,-22.3,3.1,-1
-H2AMP,NA,C10H14N5O7P,aq,"LH06a [S07]",NA,3.Feb.03,-260817,-392608,86.23,120.01,187.02,2.3993,124.8091,-19.105,-2.3806,181.6,-19.1,2.5,0
-CMP-2,NA,C9H12N3O8P-2,aq,"LH06a [S07]",NA,3.Feb.03,-331097,-467460,48.24,37.71,142.39,2.2606,96.923,-18.459,-1.2278,101.1,-16.4,3.3,-2
-HCMP-,NA,C9H13N3O8P1-,aq,"LH06a [S07]",NA,3.Feb.03,-340147,-466110,83.09,90.6,168.91,2.3474,114.3613,-18.863,-1.9487,158.79,-18.76,3.3,-1
-H2CMP,NA,C9H14N3O8P,aq,"LH06a [S07]",NA,3.Feb.03,-345343,-470410,86.18,96.06,168.37,2.3411,113.0988,-18.834,-1.8965,154.1,-16.01,2.8,0
-GMP-2,NA,C10H12N5O8P-2,aq,"LH06a [S07]",NA,3.Feb.03,-306486,-455676,52.39,65.81,159.8,2.3194,108.7392,-18.733,-1.7163,140.8,-21.21,3.5,-2
-HGMP-,NA,C10H13N5O8P-,aq,"LH06a [S07]",NA,3.Feb.03,-315586,-454226,87.77,118.45,186.32,2.4062,126.1775,-19.137,-2.4372,198.5,-23.7,3.5,-1
-H2GMP,NA,C10H14N5O8P,aq,"LH06a [S07]",NA,3.Feb.03,-320786,-458526,90.79,123.82,185.79,2.399,124.7309,-19.104,-2.3774,192.3,-20.7,2.9,0
-TMP-2,NA,C10H13N2O9P-2,aq,"LH06a [S07]",NA,3.Feb.03,-384001,-525514,49.58,51.85,155.97,2.3042,105.675,-18.662,-1.5896,111,-14.76,3.2,-2
-HTMP-,NA,C10H14N2O9P-,aq,"LH06a [S07]",NA,3.Feb.03,-393021,-524279,83.97,104.8,182.49,2.3909,123.1133,-19.066,-2.3105,168.7,-17.1,3.2,-1
-H2TMP,NA,C10H15N2O9P,aq,"LH06a [S07]",NA,3.Feb.03,-398221,-528579,86.99,110.62,181.97,2.3838,121.6733,-19.033,-2.251,162.27,-13.76,2.6,0
-UMP-2,NA,C9H11N2O9P-2,aq,"LH06a [S07]",NA,3.Feb.03,-382420,-515132,46.49,36.19,141.33,2.2572,96.226,-18.442,-1.199,101.1,-17.15,3.3,-2
-HUMP-,NA,C9H12N2O9P-,aq,"LH06a [S07]",NA,3.Feb.03,-391470,-514012,80.6,89.05,167.85,2.3439,113.6643,-18.847,-1.9199,158.78,-19.52,3.3,-1
-H2UMP,NA,C9H13N2O9P,aq,"LH06a [S07]",NA,3.Feb.03,-396670,-518312,83.62,94.7,167.31,2.3367,112.2177,-18.813,-1.8601,152.46,-16.32,2.7,0
-dAMP-2,NA,C10H12N5O6P-2,aq,"LH06a [S07]",NA,3.Feb.03,-212111,-347206,50.63,53.02,160.05,2.3166,108.1737,-18.72,-1.6929,121.5,-19.8,3.1,-2
-dHAMP-,NA,C10H13N5O6P-,aq,"LH06a [S07]",NA,3.Feb.03,-221205,-346166,84.61,105.7,186.57,2.4033,125.612,-19.124,-2.4138,179.3,-22.32,3.1,-1
-dH2AMP,NA,C10H14N5O6P,aq,"LH06a [S07]",NA,3.Feb.03,-226401,-350466,87.62,111.28,186.05,2.3962,124.172,-19.091,-2.3543,172.91,-19.12,2.5,0
-dCMP-2,NA,C9H12N3O7P-2,aq,"LH06a [S07]",NA,3.Feb.03,-297270,-425354,52.5,28.13,144.34,2.2679,98.3893,-18.493,-1.2884,94.34,-17.34,3.4,-2
-dHCMP-,NA,C9H13N3O7P-,aq,"LH06a [S07]",NA,3.Feb.03,-306660,-424314,86.48,80.1,170.8,2.3547,115.8276,-18.987,-2.0093,152.04,-19.74,3.4,-1
-dH2CMP,NA,C9H14N3O7P,aq,"LH06a [S07]",NA,3.Feb.03,-311860,-428614,89.5,86.59,170.32,2.3475,114.381,-18.864,-1.9495,145.71,-16.54,2.8,0
-dGMP-2,NA,C10H12N5O7P-2,aq,"LH06a [S07]",NA,3.Feb.03,-272457,-417092,43.15,56.41,158.23,2.3143,107.7069,-18.709,-1.6736,131.4,-21.21,3.5,-2
-dHGMP-,NA,C10H13N5O7P-,aq,"LH06a [S07]",NA,3.Feb.03,-281547,-416052,77.13,109.06,184.75,2.401,125.1452,-19.113,-2.3945,189.11,-23.7,3.5,-1
-dH2GMP,NA,C10H14N5O7P,aq,"LH06a [S07]",NA,3.Feb.03,-286747,-420352,80.14,114.46,184.22,2.3938,123.6985,-19.08,-2.3347,182.88,-20.67,2.9,0
-dTMP-2,NA,C10H13N2O8P-2,aq,"LH06a [S07]",NA,3.Feb.03,-350474,-483408,53.83,43.05,156.72,2.3066,106.1682,-18.673,-1.61,102.2,-14.76,3.2,-2
-dHTMP-,NA,C10H14N2O8P-,aq,"LH06a [S07]",NA,3.Feb.03,-359564,-482368,87.81,96,183.24,2.3934,123.6065,-19.078,-2.3309,159.9,-17.1,3.2,-1
-dH2TMP,NA,C10H15N2O8P,aq,"LH06a [S07]",NA,3.Feb.03,-364764,-486668,90.83,101.82,183.72,2.3862,122.1664,-19.044,-2.2714,153.47,-13.76,2.6,0
-dUMP-2,NA,C9H11N2O8P-2,aq,"LH06a [S07]",NA,3.Feb.03,-348893,-473026,50.75,27.36,140.78,2.2549,95.7723,-18.432,-1.118,92.27,-17.15,3.3,-2
-dHUMP-,NA,C9H12N2O8P-,aq,"LH06a [S07]",NA,03.Mar.17,-357983,-471986,84.73,78.34,167.16,2.3417,113.2106,-18.836,-1.9011,145,-19.55,3.3,-1
-dH2UMP,NA,C9H13N2O8P,aq,"LH06a [S07]",NA,3.Feb.03,-363183,-476286,87.74,85.83,166.62,2.3345,111.764,-18.803,-1.8413,143.65,-16.35,2.7,0
-ADP-3,NA,C10H12N5O10P2-3,aq,"LH06a [S07]",NA,3.Feb.03,-452649,-624106,52.17,41.54,191.72,2.4286,130.6804,-19.242,-2.6233,128.7,-24.87,4.02,-3
-HADP-2,NA,C10H13N5O10P2-2,aq,"LH06a [S07]",NA,3.Feb.03,-462549,-623266,88.2,107.59,202.95,2.4633,137.657,-19.403,-2.9117,186.2,-21.65,3.8,-2
-H2ADP-,NA,C10H14N5O10P2-,aq,"LH06a [S07]",NA,3.Feb.03,-468249,-627666,92.56,136.4,202.41,2.4533,135.6647,-19.357,-2.8294,193.1,-14.9,2.9,-1
-H3ADP,NA,C10H15N5O10P2,aq,"LH06a [S07]",NA,3.Feb.03,-470749,-625106,109.53,169.36,207.55,2.4543,135.8481,-19.361,-2.837,204,-11.89,1.15,0
-CDP-3,NA,C9H12N3O11P2-3,aq,"LH06a [S07]",NA,3.Feb.03,-536329,-702338,47.8,18.49,173.36,2.3692,118.7524,-18.965,-2.1302,99.37,-21.42,4.1,-3
-HCDP-2,NA,C9H13N3O11P2-2,aq,"LH06a [S07]",NA,3.Feb.03,-546119,-700998,85.13,83.59,184.3,2.4041,125.7619,-19.128,-2.42,157.12,-18.25,4,-2
-H2CDP-,NA,C9H14N3O11P2-,aq,"LH06a [S07]",NA,3.Feb.03,-551819,-705398,89.49,112.41,183.77,2.3942,123.7696,-19.081,-2.3376,163.98,-11.48,3.1,-1
-H3CDP,NA,C9H15N3O11P2,aq,"LH06a [S07]",NA,3.Feb.03,-554319,-702838,106.64,145.32,188.96,2.3951,123.9596,-19.086,-2.3255,174.98,-8.545,1.35,0
-GDP-3,NA,C10H12N5O11P2-3,aq,"LH06a [S07]",NA,3.Feb.03,-511718,-690384,52.51,45.87,190.49,2.4273,130.4371,-19.236,-2.6133,137.7,-25.78,4.33,-3
-HGDP-2,NA,C10H13N5O11P2-2,aq,"LH06a [S07]",NA,3.Feb.03,-521518,-688904,90.34,111.91,201.71,2.4619,137.394,-19.397,-2.9009,194.96,-22.49,4.1,-2
-H2GDP-,NA,C10H14N5O11P2-,aq,"LH06a [S07]",NA,3.Feb.03,-527218,-693304,94.7,140.73,201.18,2.452,135.4017,-19.351,-2.8185,201.79,-15.7,3.2,-1
-H3GDP,NA,C10H15N5O11P2,aq,"LH06a [S07]",NA,3.Feb.03,-529718,-690744,111.68,173.68,206.33,2.4525,135.4996,-19.353,-2.8226,212.04,-12.6,1.4,0
-TDP-3,NA,C10H13N2O12P2-3,aq,"LH06a [S07]",NA,3.Feb.03,-589233,-760392,49.13,31.84,186.68,2.4128,127.511,-19.168,-2.4923,109.16,-19.67,4.1,-3
-HTDP-2,NA,C10H14N2O12P2-2,aq,"LH06a [S07]",NA,3.Feb.03,-599033,-759182,86.06,97.83,197.9,2.4477,134.5205,-19.331,-2.7821,166.97,-16.54,3.9,-2
-H2TDP-,NA,C10H15N2O12P2-,aq,"LH06a [S07]",NA,3.Feb.03,-604733,-763582,90.42,126.65,197.37,2.4377,132.5282,-19.284,-2.6997,173.85,-9.78,3,-1
-H3TDP,NA,C10H16N2O12P2,aq,"LH06a [S07]",NA,3.Feb.03,-607233,-761022,107.39,159.63,202.5,2.4382,132.6196,-19.287,-2.7035,183.98,-6.602,1.2,0
-UDP-3,NA,C9H11N2O12P2-3,aq,"LH06a [S07]",NA,3.Feb.03,-587652,-750010,46.04,16.08,172.03,2.3658,118.0554,-18.949,-2.1014,99.37,-22.16,4.2,-3
-HUDP-2,NA,C9H12N2O12P2-2,aq,"LH06a [S07]",NA,3.Feb.03,-597432,-748930,82.47,82.09,183.24,2.4006,125.0649,-19.111,-2.3912,157.12,-18.99,4,-2
-H2UDP-,NA,C9H13N2O12P2-,aq,"LH06a [S07]",NA,3.Feb.03,-603132,-753330,86.83,110.91,182.71,2.3907,123.0725,-19.065,-2.3088,163.98,-12.22,3.1,-1
-H3UDP,NA,C9H14N2O12P2,aq,"LH06a [S07]",NA,3.Feb.03,-605632,-750770,103.8,143.87,187.85,2.3912,123.1705,-19.067,-2.3129,174.16,-9.078,1.3,0
-dADP-3,NA,C10H12N5O9P2-3,aq,"LH06a [S07]",NA,3.Feb.03,-417343,-582164,49.91,32.91,190.75,2.4254,130.0426,-19.227,-2.597,120.03,-24.85,4.02,-3
-dHADP-2,NA,C10H13N5O9P2-2,aq,"LH06a [S07]",NA,3.Feb.03,-427243,-581324,85.94,98.91,201.98,2.4601,137.0192,-19.389,-2.8854,177.46,-21.62,3.8,-2
-dH2ADP-,NA,C10H14N5O9P2-,aq,"LH06a [S07]",NA,3.Feb.03,-432943,-585742,90.3,127.72,201.44,2.4502,135.0269,-19.342,-2.803,184.36,-14.87,2.9,-1
-dH3ADP,NA,C10H15N5O9P2,aq,"LH06a [S07]",NA,3.Feb.03,-435443,-583164,107.27,160.66,206.58,2.4511,135.2103,-19.347,-2.8106,195.24,-11.86,1.15,0
-dCDP-3,NA,C9H12N3O10P2-3,aq,"LH06a [S07]",NA,3.Feb.03,-502802,-660232,52.05,10.69,175.45,2.3761,120.1267,-18.997,-2.187,91.57,-21.42,4.1,-3
-dHCDP-2,NA,C9H13N3O10P2-2,aq,"LH06a [S07]",NA,3.Feb.03,-512592,-658892,89.39,74.99,186.25,2.4105,127.0442,-19.157,-2.473,148.52,-18.25,4,-2
-dH2CDP-,NA,C9H14N3O10P2-,aq,"LH06a [S07]",NA,3.Feb.03,-518292,-663292,93.75,103.81,185.72,2.4006,125.0518,-19.11,-2.3906,155.38,-11.48,3.1,-1
-dH3CDP,NA,C9H15N3O10P2,aq,"LH06a [S07]",NA,3.Feb.03,-520792,-660732,110.72,135.91,190.73,2.401,125.1498,-19.113,-2.3947,165.57,-8.545,1.35,0
-dGDP-3,NA,C10H12N5O10P2-3,aq,"LH06a [S07]",NA,3.Feb.03,-477689,-651800,43.27,36.48,188.92,2.4222,129.4048,-19.212,-2.5706,128.31,-25.78,4.33,-3
-dHGDP-2,NA,C10H13N5O10P2-2,aq,"LH06a [S07]",NA,3.Feb.03,-487489,-650320,81.11,102.51,200.14,2.4568,136.3617,-19.373,-2.8582,185.56,-22.49,4.1,-2
-dH2GDP-,NA,C10H14N5O10P2-,aq,"LH06a [S07]",NA,3.Feb.03,-493189,-654720,85.47,131.33,199.61,2.4469,134.3693,-19.327,-2.7758,192.39,-15.7,3.2,-1
-dH3GDP,NA,C10H15N5O10P2,aq,"LH06a [S07]",NA,3.Feb.03,-495689,-652160,102.44,164.28,204.76,2.4474,134.4673,-19.329,-2.7799,202.64,-12.6,1.4,0
-dTDP-3,NA,C10H13N2O11P2-3,aq,"LH06a [S07]",NA,3.Feb.03,-555706,-718286,53.39,22.98,187.42,2.4152,127.9976,-19.179,-2.5124,100.36,-19.7,4.1,-3
-dHTDP-2,NA,C10H14N2O11P2-2,aq,"LH06a [S07]",NA,3.Feb.03,-565506,-717076,90.31,88.99,198.65,2.4501,135.0137,-19.342,-2.8025,158.13,-16.54,3.9,-2
-dH2TDP-,NA,C10H15N2O11P2-1,aq,"LH06a [S07]",NA,3.Feb.03,-571206,-721476,94.67,117.81,198.12,2.4402,133.0213,-19.296,-2.7201,165.01,-9.78,3,-1
-dH3TDP,NA,C10H16N2O11P2,aq,"LH06a [S07]",NA,3.Feb.03,-573706,-718916,111.65,150.79,203.25,2.4406,133.1127,-19.298,-2.7239,175.14,-6.602,1.2,0
-dUDP-3,NA,C9H11N2O11P2-3,aq,"LH06a [S07]",NA,3.Feb.03,-554125,-707904,50.3,7.25,171.34,2.3635,117.6017,-18.938,-2.0827,90.54,-22.16,4.2,-3
-dHUDP-2,NA,C9H12N2O11P2-2,aq,"LH06a [S07]",NA,3.Feb.03,-563905,-706842,86.73,73.26,182.55,2.3984,124.6112,-19.101,-2.3724,148.29,-18.99,4,-2
-dH2UDP-,NA,C9H13N2O11P2-,aq,"LH06a [S07]",NA,3.Feb.03,-569605,-711224,91.09,102.08,182.02,2.3885,122.6188,-19.055,-2.2901,155.15,-12.22,3.1,-1
-dH3UDP,NA,C9H14N2O11P2,aq,"LH06a [S07]",NA,3.Feb.03,-572105,-708664,108.06,135.04,187.16,2.3889,122.7168,-19.057,-2.2941,165.33,-9.078,1.3,0
-ATP-4,NA,C10H12N5O13P3-4,aq,"LH06a [S07]",NA,03.Mar.17,-657038,-859264,47.96,21.34,196.77,2.454,135.7876,-19.36,-2.8345,128.4,-30.27,5,-4
-HATP-3,NA,C10H13N5O13P3-3,aq,"LH06a [S07]",NA,4.Feb.03,-667538,-857864,87.87,92.83,212.26,2.5037,145.789,-19.592,-3.2479,199.18,-30.37,4.9,-3
-H2ATP-2,NA,C10H14N5O13P3-2,aq,"LH06a [S07]",NA,4.Feb.03,-673738,-861764,95.59,133.39,211.73,2.5002,145.0789,-19.576,-3.2186,239.28,-31.04,4.7,-2
-H3ATP-,NA,C10H15N5O13P3-,aq,"LH06a [S07]",NA,4.Feb.03,-676438,-860264,109.67,194.02,222.95,2.535,152.0884,-19.738,-3.5083,296.43,-30.22,4.5,-1
-H4ATP,NA,C10H16N5O13P3,aq,"LH06a [S07]",NA,4.Feb.03,-678500,-858553,122.33,250.04,228.09,2.5509,155.2834,-19.812,-3.6404,351.9,-30.4,4.4,0
-CTP-4,NA,C9H12N3O14P3-4,aq,"LH06a [S07]",NA,4.Feb.03,-740718,-937496,43.58,-2.79,178.13,2.3948,123.8925,-19.084,-2.3427,99.59,-27.07,5.2,-4
-HCTP-3,NA,C9H13N3O14P3-3,aq,"LH06a [S07]",NA,4.Feb.03,-751148,-935746,84.44,67.84,193.62,2.4446,133.9005,-19.316,-2.7564,171.02,-27.91,5.1,-3
-H2CTP-2,NA,C9H14N3O14P3-2,aq,"LH06a [S07]",NA,4.Feb.03,-757348,-939646,92.15,108.54,193.09,2.441,133.1837,-19.3,-2.7268,211.07,-28.49,4.9,-2
-H3CTP-,NA,C9H15N3O14P3-,aq,"LH06a [S07]",NA,4.Feb.03,-760048,-938146,106.24,169.34,204.31,2.4759,140.1998,-19.462,-3.0169,268.1,-27.53,4.7,-1
-H4CTP,NA,C9H16N3O14P3,aq,"LH06a [S07]",NA,4.Feb.03,-762090,-936314,119.23,225,209.45,2.4918,143.3949,-19.536,-3.1489,323.3,-27.75,4.6,0
-GTP-4,NA,C10H12N5O14P3-4,aq,"LH06a [S07]",NA,4.Feb.03,-716107,-925542,48.3,25.36,195.54,2.4522,135.4326,-19.352,-2.8198,136.09,-30.73,5.3,-4
-HGTP-3,NA,C10H13N5O14P3-3,aq,"LH06a [S07]",NA,4.Feb.03,-726537,-923792,89.15,95.5,211.03,2.5028,145.6181,-19.588,-3.2409,209.18,-32.18,5.3,-3
-H2GTP-2,NA,C10H14N5O14P3-2,aq,"LH06a [S07]",NA,4.Feb.03,-732737,-927692,96.86,135.94,210.5,2.4993,144.9079,-19.572,-3.2115,249.3,-32.92,5.1,-2
-H3GTP-,NA,C10H15N5O14P3-,aq,"LH06a [S07]",NA,4.Feb.03,-735437,-926192,110.95,196.82,221.72,2.5346,152.0095,-19.736,-3.5051,307.16,-32.33,4.9,-1
-H4GTP,NA,C10H16N5O14P3,aq,"LH06a [S07]",NA,4.Feb.03,-737480,-924362,123.94,252.16,226.86,2.5505,155.2045,-19.81,-3.6372,361,-32.04,4.8,0
-TTP-4,NA,C10H13N2O15P3-4,aq,"LH06a [S07]",NA,4.Feb.03,-793622,-995550,44.92,11.48,191.72,2.4384,132.6511,-19.287,-2.7048,109.37,-25.31,5.1,-4
-HTTP-3,NA,C10H14N2O15P3-3,aq,"LH06a [S07]",NA,4.Feb.03,-803972,-993530,86.4,81.89,207.21,2.489,142.8366,-19.524,-3.1259,182.41,-26.6,5.1,-3
-H2TTP-2,NA,C10H15N2O15P3-2,aq,"LH06a [S07]",NA,4.Feb.03,-810172,-997430,94.12,122.61,206.68,2.4854,142.1199,-19.507,-3.0962,222.48,-27.18,4.9,-2
-H3TTP-,NA,C10H16N2O15P3-,aq,"LH06a [S07]",NA,24.Oct.06,-812872,-995930,108.21,183.15,218.18,2.5221,149.4976,-19.678,-3.4012,281.12,-26.69,4.8,-1
-H4TTP,NA,C10H17N2O15P3,aq,"LH06a [S07]",NA,4.Feb.03,-815000,-994118,121.42,237.83,223.04,2.5372,152.5151,-19.748,-3.526,334.4,-26.45,4.7,0
-UTP-4,NA,C9H11N2O15P3-4,aq,"LH06a [S07]",NA,4.Feb.03,-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,NA,C9H12N2O15P3-3,aq,"LH06a [S07]",NA,4.Feb.03,-802441,-983278,83.05,65.83,192.57,2.4416,133.2955,-19.302,-2.7314,171.44,-28.66,5.2,-3
-H2UTP-2,NA,C9H13N2O15P3-2,aq,"LH06a [S07]",NA,4.Feb.03,-808641,-987178,90.77,106.77,192.03,2.4385,132.6708,-19.288,-2.7056,212.31,-29.52,5,-2
-H3UTP-,NA,C9H14N2O15P3-,aq,"LH06a [S07]",NA,24.Oct.06,-811341,-985678,104.85,167.22,203.25,2.4742,139.8645,-19.455,-3.003,270.93,-29.07,4.9,-1
-H4UTP,NA,C9H15N2O15P3,aq,"LH06a [S07]",NA,4.Feb.03,-813380,-983806,117.97,222.65,208.39,2.4901,143.0595,-19.529,-3.1351,324.6,-28.65,4.8,0
-dATP-4,NA,C10H12N5O12P3-4,aq,"LH06a [S07]",NA,4.Feb.03,-621732,-817322,45.7,12.6,195.8,2.4508,135.1498,-19.345,-2.8081,119.66,-30.27,5,-4
-dHATP-3,NA,C10H13N5O12P3-3,aq,"LH06a [S07]",NA,4.Feb.03,-632233,-815922,85.61,84.15,211.29,2.5014,145.3353,-19.581,-3.2292,190.5,-30.37,4.9,-3
-dH2ATP-2,NA,C10H14N5O12P3-2,aq,"LH06a [S07]",NA,4.Feb.03,-638432,-819822,93.33,124.71,210.76,2.4988,144.8027,-19.569,-3.2071,230.6,-31.04,4.7,-2
-dH3ATP-,NA,C10H15N5O12P3-,aq,"LH06a [S07]",NA,4.Feb.03,-641132,-818322,107.42,185.29,221.98,2.5346,151.9963,-19.736,-3.5045,287.7,-30.22,4.5,-1
-dH4ATP,NA,C10H16N5O12P3,aq,"LH06a [S07]",NA,4.Feb.03,-643200,-816614,120.08,241.34,227.12,2.5505,155.1979,-19.81,-3.6369,343.2,-30.4,4.4,0
-dCTP-4,NA,C9H12N3O13P3-4,aq,"LH06a [S07]",NA,4.Feb.03,-707191,-895390,47.84,-12,180.08,2.4012,125.1747,-19.114,-2.3957,90.63,-27.07,5.2,-4
-dHCTP-3,NA,C9H13N3O13P3-3,aq,"LH06a [S07]",NA,4.Feb.03,-717621,-893640,88.69,58.82,195.57,2.4518,135.3602,-19.35,-2.8168,162,-27.91,5.1,-3
-dH2CTP-2,NA,C9H14N3O13P3-2,aq,"LH06a [S07]",NA,4.Feb.03,-723821,-897540,96.41,99.57,195.04,2.4492,134.8342,-19.338,-2.795,202.1,-28.49,4.9,-2
-dH3CTP-,NA,C9H15N3O13P3-,aq,"LH06a [S07]",NA,4.Feb.03,-726521,-896040,110.49,160.34,206.26,2.485,142.0278,-19.505,-3.0924,259.1,-27.53,4.7,-1
-dH4CTP,NA,C9H16N3O13P3,aq,"LH06a [S07]",NA,4.Feb.03,-728570,-894253,123.36,216,211.4,2.5009,145.2229,-19.579,-3.2245,314.3,-27.75,4.6,0
-dGTP-4,NA,C10H12N5O13P3-4,aq,"LH06a [S07]",NA,4.Feb.03,-682078,-886958,39.06,16.2,193.97,2.4475,134.4923,-19.33,-2.7809,127.87,-30.73,5.3,-4
-dHGTP-3,NA,C10H13N5O13P3-3,aq,"LH06a [S07]",NA,4.Feb.03,-692508,-885208,79.91,87.27,209.46,2.4982,144.6778,-19.566,-3.202,200.95,-32.18,5.3,-3
-dH2GTP-2,NA,C10H14N5O13P3-2,aq,"LH06a [S07]",NA,4.Feb.03,-698708,-889108,87.63,127.74,208.93,2.4955,144.1451,-19.554,-3.18,241.1,-32.92,5,-2
-dH3GTP-,NA,C10H15N5O13P3-,aq,"LH06a [S07]",NA,4.Feb.03,-701408,-887608,101.71,188.66,220.15,2.5313,151.3453,-19.721,-3.4776,299,-32.33,4.9,-1
-dH4GTP,NA,C10H16N5O13P3,aq,"LH06a [S07]",NA,4.Feb.03,-703450,-885778,114.7,243.96,225.29,2.5472,154.5404,-19.795,-3.6097,352.8,-32.04,4.8,0
[TRUNCATED]

To get the complete diff run:
    svnlook diff /svnroot/chnosz -r 182

More information about the CHNOSZ-commits mailing list