Shortened Excel file of Thermotable (excel) computing standard (apparent) chemical potentials, standard biochemical potentials, and standard metabolic potentials

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WffBiochemdataexcel The data sources for the standa

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h1. Column 1A. Excel file illustrating the thermotable computations of the transformed standard potentials for a subset of the biochemicals. Filename S4. Excelfile of thermotable computations 20251112shortenedD. Original file name: single excelfile called ThermoTable2Os97combineduser9995NEWCtableonlyufurtheraltered93, in its sheet called ‘WffBiochemdataexcel’																																																																										2	3						4	5						8	9																			6a	6	6b																																						23L7	23LB				23LA
h1. Column 1A. In header: Parameters. In body: Entry number. Chemical species name	Column 1B: Code name: Name	Column 1C: Name	1D: Formula	1F: Number	1FB: Row number	1C: Name	1G: OLD number	1H: KEGG #	1I: CAS #	1J: CHEBI#	50: nC	51A: nH	51B: nN	53: nO	57: nP	58: nS	52: nMg	54A	54B: other element				Molecular mass																																																55: Standard concentration or pressure	56: conc correction	2: Source DfG0	2: Source DfG0	3: Source					1B: Code name: Name	4: Source DfH0	5: Source	Fixed parameters	6C	6B	7	6B	8	9	10	11	12	13	14	15		16	16b	17	18			19		20R: reactant	20S: species	20L: Live species or reactant	6a. Paramater names	6. Parameter setting and live potential for HIMgmMO transforms	6b. Parameter setting and live potentials for CHNOPSMgImM transforms	6c. Coenzyme difference	Untransformed	6d. Fully transformed pH=4	Fully transformed pH=5	Fully transformed pH=6	Fully transformed pH=7	Fully transformed pH=8	Fully transformed pH=9	Fully transformed pH=10	untransformed	H-transformed	HI-transformed	HIMg-transformed	HIMgO-transformed	HIMgOmM-transformed	HIMgOmMP-transformed	HIMgOmMPS-transformed	HIMgOmMPSC-transformed	HIMgOmMPSCN(Nitrate)-transformed	HIMgOmMPSCN(Ammonia)-transformed	20PC: Phys chem standard	20 MA Metabolic under Alberty's standard conditions (298.15 K, 7.14, .57, 0.25M, M)	20 MetL	20 Met Pi	20 Wff-Alberty standard conditions	22A Check Alberty calculation	22E0.25: Equilibrator I=0.25	""AW: error Alb-Wff[-Alb] in RT	22EW: error Eq-Wff in RT	22EA: error Eq-Alb in RT	22E 0.15: Equilibrator I=0.15	1A2: number name	2: DfG0	3: Source	23L still pH4	23L still pH5	23L still pH6	23L still pH7	Correspondence this calculation with Alberty's table	23L still pH8	23L still pH9	23L still pH10	23L still pH7 A-A	23L still pH8 A-A	23L still pH10	27L still	23G	24G	25G	26G	27G		28L	29L		28G	29G		30L	31L	32L	33L	34L	35L	30G	31G	32G	33G	34G	35G	36L	37L	36G	37G		38L	39L	40L	41L	42L	43L	44L	38G	39G	40G	41G	42G	43G	44G	61L	62L	63L	64L	65L	66L	67L	68L	69L	70L	71L	61G	62G	63G	64G	65G	66G	67G	68G	69G	70G	71L	72L	73L	74L	75L	71G	72G	73G	74G	75G	76L	77L	78L	79L	80L	76G	77G	78G	79G	80G
	2025-12-30T0:0:0+0000			2	h2		2																																																																concentration	concentration	source	source	source					2025-12-30T0:0:0+0000	source	source		species	species	species	species	species	species	species	species	species	species																																																	2.	source	source
h3.				3	h3		3																																																																		Standard chemical potential in source	Standard chemical potential in source	Source														Standard transformed chemical potential according to Alberty (2006)																																												Standard metabolic potential		Standard transformed chemical potential Alberty conditions							3.	Standard chemical potential in source	Source																																							Standard metabolic potential 0.5 Osmolar	Standard metabolic potential		Standard metabolic potential pH=4	Standard metabolic potential pH=5	Standard metabolic potential pH=6	Standard metabolic potential pH=7	Standard metabolic potential pH=8	Standard metabolic potential pH=9	Standard metabolic potential pH=10																													Standard metabolic potential I=0 M	Standard metabolic potential I=0.1 M	Standard metabolic potential I=0.15 M	Standard metabolic potential I=0.2 M	Standard metabolic potential I=0.25 M						Standard metabolic potential pM=0	Standard metabolic potential pM=2	Standard metabolic potential pM=3	Standard metabolic potential pM=4	Standard metabolic potential pM=5
h4.				4	h4		4	WffThermodynamicTable9992bzztmsmexp 15 May 2023; previously WffThermodynamic Table renamed 25 Aug 2022 from Wff999999biochdataexcel and to WffThermodynamicTable99v on 14 November 2022 (-o on 15 December! 2022) . Wff94Bv2ThermodynamicTableS1Rest																																																																	pHa	pHa	pMga						pPia	T (Kelvin)		I (M)		Osmolarity (M)		Switch H+	Switch I	Switch Mg	Switch H2O	Switch mM	Switch phosphate (always zero)	I (M)																																																4.	pHa	pMga
h5. Metabolic standard state	Metabolic standard state	Metabolic standard state		5	h5	Metabolic standard state	5																																																																	Metabolic	7	7	3					Metabolic standard state	3	310.15		0.15		0.35		1	1	1	1	1	0	0.15																																																5. Metabolic standard state	7	3
h6. Alberty parameters	Alberty parameters	Alberty parameters		6	h6	Alberty parameters	6																																																																	Alberty	7.142	7.142	3.567					Alberty parameters	3	298.15		0.25		0.5		1	1	1	0	0	0	0.25																																																6. Alberty parameters	7.142	3.567
h7. Live parameters	Live parameters	Live parameters		7	h7	Live parameters	7																																																																	Live	7	7	3					Live parameters	3	310.15		0.15		0.35		1	1	1	1	1	1	0.25																																																7. Live parameters	7	3
h8.			Chemical formula	8	h8		8																		-	-	-			298.15 at pH=0	-	-	-	-	-	-	-	-	-	-	-		-	-		-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-			DfG0	DfG0	Source						DfH0	Source		m*'0		m*0		m0''	m0''		m0''	m0''		m0''	< Computation of reactant (H+) >	< Computation of reactant (H+) >	< Computation of reactant (H+) >	< Computation of reactant (H+) >		< computation of ominreactant (H+, Mg2+ >	< Computation of reactant (H+) >	< Computation of reactant (H+) >	< Computation of reactant (H+) >	< Computation of reactant (H+) >	< Computation of reactant (H+) >	< Computation of reactant (H+) >	< Computation of reactant (H+) >																																			8.	DfG0	Source																		< Around the Alberty standard >							< varying the standard water and ionic strength >												< Osmotic strength dependence >					< pH dependence of metabolic standard MetS >																																			< Ionic strength dependence of metabolic standard MetS (Using Debye=-Hűckel theory) >										< pMg dependence of metabolic standard MetS >																						various T, pH and I					various T, pH and I	correction size (%)																						T=298.15 K at various pH and I		various T, pH and I																								inferred parameters	inferred parameters	parameter functions						0.7404365951838476
h9. Species	Species	Species	chemical formula	9	h9	Species	9	KEGG number	CAS Registry Number	CHEBI identifier	nC	nH	nN	nO	nP	nS	nMg	z	nother element	nelectrons	nelectrons bis	nelectronter		ΔfG’° (We assumed that this corresponds to the smallest DGf if there are protonpseudoconformers)	DfG0	DfG0	DfG0	DfG0	DfG0	DfG0	DfG0	DfG0	DfG0	DfG0	DfG0	DfG0	DfG0	DfG1	DfG0	DfG0	DfG0	DfG0	DfG0	-	DfG0	DfH0	DfH0	DfH0	DfH0	DfH0	DfH0	DfH0	DfH0	DfH0	DfH0	DfH0	DfH0	DFH0	DFH0 Cox & Pilcher	DfH0/R	S0/R	DfG0	DfH0	S0	DS0	S0 Wagman et al 1982/1966	S0 Miller	S0 (Goldberg 2009 , 1989	Computed Sf	Computed DGf	[standard]	Concentration correction	Standard chemical potential:	Standard chemical potential:	Source					Species	Enthalpy	Source	Fixed global parameters; do not change	LIVE species standard transformed chemical or metabolic potential; total formula a la Westerhoff; using pHa, pMga, T, I, muH2O if switches are set	LIVE species formula LOCAL parameters here at metabolic standard setting	STILL species standard metabolic potential; total formula a la Wff; using pHa=7, pMga=3, T=37C, I=0.15M, muH2O	Live: Further transformed (pH, pMg, I) standard chemical potential for SPECIES at Alberty standard state; using Wff equation with pHa=7.142 and pMga=3.56	STILL: Further transformed (pH, pMg, I) standard chemical potential for SPECIES at Alberty standard state; using Wff equation with pHa=7.142 and pMga=3.57	STILL: Alberty's book Table with Gibbs energy of formation only pH and I corrected: DfG0'T=298K species, pHc=7; pages 412-416	STILL: % difference between recomputed and Alberty standard states (if not -100)	LIVE; Alberty formula in terms of pHc and pMgc; set to reproduce his book results	STILL; Alberty formula in terms of pHc and pMgc; set to reproduce his book results	I correction; FORMULA	STILL species standard transformed chemical potential; total formula a la Westerhoff; using pHa=7, pMga=3, I not pHc=7, pMg3	Standard potential averaged over H+-species	Average-species m0'	exp((average - potential)/RT)	sum(exp…)	Reactant (H+) Gibbs energy of formation at 298.15K	Standard potential averaged over H+ and Mg-species	Average-species m0'	exp(Gibbs energy of formation at 298 K-species average (RT units))	sum(exp…)		(omni) REACTANT CHEMICAL POTENtIAL	SPECIES	LIVE any local conditions; reactants and species		LIVE any local conditions; reactants and species; only H, O and I and mM-Legendre transformed if the switches are to be set to 1	Only switches for PSDNC to be set in this column. Other switch settings and parameter values are automatically copied from previous column 6.																					STILL Phys Chem standard	STANDARD METABOLIC ENERGY () reactant and species; Alberty standard conditions	STANDARD METABOLIC ENERGY () reactant and species; Metabolic standard conditions	STILL any local conditions; reactants and species; also Pi-Legendre transformed 5mM Pi	VALIDATION ALBERTY REACTANTS AND SPECIES STANDARD METABOLIC ENERGY ALBERTY'S STANDARD STATE (local)	Validation of Alberty stndard Gibbs energies: 1=OK; #VALUE=data not available	Equilibrator at pH7, pMg3, I0.25ΔfG’°				Equilibrator but at I=0.15 rather than 0.25ΔfG’°	9. Species	Standard chemical potential:	Source	Still: standard transformed, Alberty conditions; pH2	LIVE any local conditions; reactants and species; also Pi-Legendre transformed	Still: standard transformed, Alberty conditions; pH4	Still: standard transformed, Alberty conditions; pH5		Still: standard transformed, Alberty conditions; pH6	Still: standard transformed, Alberty conditions; pH7	Still: standard transformed, Alberty conditions; pH10	Still: standard transformed, Alberty conditions; pH8	Still: standard transformed, Alberty conditions; pH9	Still: standard transformed, Alberty conditions; pH10	DG0'''f pHc=9	DG0'''f pHc=5	DG0'''f pHc=6	DG0'''f pHc=7	DG0'''f pHc=8	DG0'''f pHc=9	Alberty standard	DG0'''f pHc=7, 40 °C	DG0'''f pHc=7, 37 °C	DG0'''f pHa=7, 25 °C	DG0'''f pHc=7, 40 °C	DG0'''f pHc=7, 37 °C	DG0'''f pHa=7, 25 °C	STANDARD METABOLIC ENERGY except that I=0.25 M, Molar basis and no water transform	STANDARD METABOLIC ENERGY except that I=0.25 M and Molar basis	STANDARD METABOLIC ENERGY except that I=0.25 M	STANDARD METABOLIC ENERGY except that osmolarity = 0.5	STANDARD METABOLIC ENERGY	STANDARD METABOLIC ENERGY except I=0.2 M	STANDARD METABOLIC ENERGY except that I=0.25 M, Molar basis and no water transform	STANDARD METABOLIC ENERGY except that I=0.25 M and Molar basis	STANDARD METABOLIC ENERGY except that I=0.25 M	STANDARD METABOLIC ENERGY except that osmolarity = 0.5	STANDARD METABOLIC ENERGY	STANDARD METABOLIC ENERGY except I=0.2 M	STANDARD METABOLIC ENERGY (OPERATIONAL FORMULA) 37 °C	STANDARD METABOLIC ENERGY (OPERATIONAL FORMULA) 37 °C	STANDARD METABOLIC ENERGY (OPERATIONAL FORMULA) 37 °C	STANDARD METABOLIC ENERGY (OPERATIONAL FORMULA) 37 °C		STANDARD METABOLIC ENERGY (OPERATIONAL FORMULA)	STANDARD METABOLIC ENERGY (OPERATIONAL FORMULA)	STANDARD METABOLIC ENERGY (OPERATIONAL FORMULA)	STANDARD METABOLIC ENERGY (OPERATIONAL FORMULA)	STANDARD METABOLIC ENERGY (OPERATIONAL FORMULA)	STANDARD METABOLIC ENERGY (OPERATIONAL FORMULA)	STANDARD METABOLIC ENERGY (OPERATIONAL FORMULA)	STANDARD METABOLIC ENERGY (OPERATIONAL FORMULA)	STANDARD METABOLIC ENERGY (OPERATIONAL FORMULA)	STANDARD METABOLIC ENERGY (OPERATIONAL FORMULA)	STANDARD METABOLIC ENERGY (OPERATIONAL FORMULA)	STANDARD METABOLIC ENERGY (OPERATIONAL FORMULA)	STANDARD METABOLIC ENERGY (OPERATIONAL FORMULA)	STANDARD METABOLIC ENERGY (OPERATIONAL FORMULA)	LIVE any local conditions; reactants and species; also Pi-Legendre transformed	LIVE any local conditions; reactants and species; also Pi-Legendre transformed	LIVE any local conditions; reactants and species; also Pi-Legendre transformed	LIVE any local conditions; reactants and species; also Pi-Legendre transformed	LIVE any local conditions; reactants and species; also Pi-Legendre transformed	LIVE any local conditions; reactants and species; also Pi-Legendre transformed	LIVE any local conditions; reactants and species; also Pi-Legendre transformed	LIVE any local conditions; reactants and species; also Pi-Legendre transformed	LIVE any local conditions; reactants and species; also Pi-Legendre transformed	LIVE any local conditions; reactants and species; also Pi-Legendre transformed	LIVE any local conditions; reactants and species; also Pi-Legendre transformed	STANDARD METABOLIC ENERGY (OPERATIONAL FORMULA)	STANDARD METABOLIC ENERGY (OPERATIONAL FORMULA)	STANDARD METABOLIC ENERGY (OPERATIONAL FORMULA)	STANDARD METABOLIC ENERGY (OPERATIONAL FORMULA)	STANDARD METABOLIC ENERGY (OPERATIONAL FORMULA)	STANDARD METABOLIC ENERGY (OPERATIONAL FORMULA)	STANDARD METABOLIC ENERGY (OPERATIONAL FORMULA)	STANDARD METABOLIC ENERGY (OPERATIONAL FORMULA)	STANDARD METABOLIC ENERGY (OPERATIONAL FORMULA)	STANDARD METABOLIC ENERGY (OPERATIONAL FORMULA)	STANDARD METABOLIC ENERGY (OPERATIONAL FORMULA)	STANDARD METABOLIC ENERGY (OPERATIONAL FORMULA)	STANDARD METABOLIC ENERGY (OPERATIONAL FORMULA)	STANDARD METABOLIC ENERGY (OPERATIONAL FORMULA)	STANDARD METABOLIC ENERGY (OPERATIONAL FORMULA)	STANDARD METABOLIC ENERGY (OPERATIONAL FORMULA)	STANDARD METABOLIC ENERGY (OPERATIONAL FORMULA)	STANDARD METABOLIC ENERGY (OPERATIONAL FORMULA)	STANDARD METABOLIC ENERGY (OPERATIONAL FORMULA)	STANDARD METABOLIC ENERGY (OPERATIONAL FORMULA)	STANDARD METABOLIC ENERGY (OPERATIONAL FORMULA)	STANDARD METABOLIC ENERGY (OPERATIONAL FORMULA)	STANDARD METABOLIC ENERGY (OPERATIONAL FORMULA)	STANDARD METABOLIC ENERGY (OPERATIONAL FORMULA)	STANDARD METABOLIC ENERGY (OPERATIONAL FORMULA)	STANDARD METABOLIC ENERGY (OPERATIONAL FORMULA)	STANDARD METABOLIC ENERGY (OPERATIONAL FORMULA)	STANDARD METABOLIC ENERGY (OPERATIONAL FORMULA)	STANDARD METABOLIC ENERGY (OPERATIONAL FORMULA)	STANDARD METABOLIC ENERGY (OPERATIONAL FORMULA)	DG0'''reactant (Italic) or species (Roman)	DG0'''reactant (Italic) or species (Roman)	DG0'''reactant (Italic) or species (Roman)	DG0'''reactant (Italic) or species (Roman)	DG0'''reactant (Italic) or species (Roman)	DG0'''reactant (Italic) or species (Roman)	DG0'''reactant (Italic) or species (Roman)	DG0'''reactant (Italic) or species (Roman)	DG0'''reactant (Italic) or species (Roman)	DG0'''reactant or species	DG0'''reactant or species	DG0'''reactant or species	DfG0'T=T a la Alberty	Alberty's book Table PAGE 80 with Gibbs energy of formation 313.98 K and pH=5 and I=0.25M corrected: DfG0'T=298K species; pages 412-416	ionic strength correction Alberty	ionic strength correction Wff, i.e. only Z2	DfG0' ionic strength corrected a la Wff, i.e. minus substraction from z2, i.e. pMg and [pH defined as activities	DfG0'T=TDG0295 a la Alberty difference from 298K, pH7, I=0.25 standard		DfG0'T=298K species - average(DfG0'T=298K species)			Reactant (H) Gibbs energy of formation at T K	Reactant or species apparent Gibbs energy at T K	DfG0'T=298K species - average(DfG0'T=298K species)			Reactant (HMg) Gibbs energy of formation at T K	Reactant (HMg) or species apparent Gibbs energy at T K	DfG0'298K reactant or species (incl mix)	Water activity corrected: DfG0"298K reactant or species (incl mix) (mu'H2O ocorr)	proposed new standard concentration	new standard concentration reflecting biochemical Gibbs energy of reaction:	Formation enthalpy Only Ionic strength corrected: 'DfH0'T=298K species	DfH0'298K reactant or species	DfS0' at 298 K	protonmer fraction at 298 K	reactant NH	pKa' (298 K)		DfG0 (copy)	Gibbs energy of formation only pH and I corrected: DfG0'T=298K species	DfG0'T=T	DfG0'T=T species - average(DfG0'T=T K species)	DfG0'T=Treactant	DfG0'T=T.reactant or species	protonmer fraction	reactant NH	pKa' (T)	species (Cpm(I=I)-Cpm(I=0))/R	reactant Cpm	species or reactant Cpm	DfH0'T=TK species or reactant		pHa	pMga	pPia	T (Kelvin)	I (M)	Osmotic strength	Switch H+	Switch I	Switch Mg	Switch H2O	Switch mM	Switch phosphate (always zero)	pHc	pMgc	f(I)=SQRT(I)/(1+1.6*SQRT(I))	RT (kJ/mol)	RTln(10) (kJ/mol)	a(T)	gDH(I, T)=fIxRxTxalpha(T)	fDH0(I,T)=activity coefficient monovalent ion	gDH/RTln(10)	R×T2d×da/dT	CPm factor	J/cal	R	7RTln10	DfG0 - Mg2+	DfH - Mg2+	DfG0 - Ca2+	DfH - Ca2+	m'0 - H2O	alphaRT	alhaRTfI	S0/R Carbon	S0/R hydrogen	S0/R Nitrogen	S0/R oxygen 298.15 Pitzer	S0/R Phosphorous	S0/R Sulfur	S0/R Mg
h10. Unit -->	Unit -->	Unit -->		10	h10	Unit -->	10																	kJ/mol	kcal/mol	kJ/mol	kJ/mol	kCal/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kcal/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	-	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kcal/mol	kJ/mol	kJ/mol	kcal/mol	kJ/mol	-	-	-	-	-	-	-	-	kJ/mol/K	-	-	M or Bar	kJ/mol	kJ/mol	kJ/mol	-					Unit -->	kJ/mol	-		kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol											kJ/mol	kJ/mol	kJ/mol		Set the parameters in the blue fields only!!	Set the parameters in the four blue fields only!!, not in the light blue fields; these are set in the column on the left																							kJ/mol		kJ/mol		kJ/mol				kJ/mol	10. Unit -->	kJ/mol	-	Fixed parameters	Fixed parameters	Fixed parameters	Fixed parameters		Fixed parameters	Fixed parameters	Fixed parameters	Fixed parameters	Fixed parameters	Fixed parameters	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol		kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	Plus parameter input!!	Plus parameter input!!	Plus parameter input!!	Plus parameter input!!	Plus parameter input!!	Plus parameter input!!	Plus parameter input!!	Plus parameter input!!	Plus parameter input!!	Plus parameter input!!	Plus parameter input!!	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol			DfG0'T=T	kJ/mol		kJ/mol										kJ/mol	kJ/mol			kJ/mol	kJ/mol	kJ/mol/K					kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol	kJ/mol				R	R	R	kJ/mol					K	M	M										kJ/mol	kJ/mol	-	kJ/mol			kJ/mol	R		J/mol/K												J/mol/K
h11. Source	Source	Source		11	h11	Source	11					Alberty p. 391ff		Wff				Alberty p. 319ff							Wilhoit (kcal/mol)	Wagman et al (1982) (Carbon Table prepared 1966) (kJ/mol) incl erratum Wagman ERRATUM et al (1982) (kJ/mol)	Wilhoit (kJ/mol) (1969)	Ferguson & Gavis (kcal/mol)	Ferguson & Gavis (kJ/mol)	Thauer et al 1977 (contains Burton)	CRC Handbook chem and physics	Ould-Moulaye et al (2001 & 2002) Table 14 NOT Table 13	Miller and Smith-Magowan (1990) Table 1	Miller and Smith-Magowan (1990) 3rd law sucace back corrected from their I=0.1 to I=0	Burton and Krebs	Burton & Krebs kJ/mol	Miller & Smith-Magowan Xtl	Miller & Smith-Magowan 3rd law itself	JANAF 1982 (kcal/mol * 4.184; 298 K) [JANAF mainly contains inorganic compounds)	Goldberg (2009 [141 of Goldberg preprints] ]; Table 1 for ATPase related same as in Boerio-Goates et al 2001; Table 15 of Goldberg & Tewari 1989 for sugars etc)	DG0 Goldberg's subset of CODATA 1989 and a few additional CODATA DG betc calculated by Wff in Aug 2022	Equilibrator	Alberty (2006) p. 391ff and for and p118; p111 for Mg; for PI page 111	-	average over all	Miller and Smith-Magowan (1990)	-	DfH0 (Wagman et al 1981 (prepared 1966)	Wilhoit (kcal/mol)	Wilhoit (kJ/mol) (1969)	DH0 Goldberg's subset of CODATA 1989 and a few additional CODATA DG betc calculated by Wff in Aug 2022	Goldberg 2009	Ould-Moulaye et al (2001 & 2002) Table 14 NOT Table 13; note that these have been computed, and MgH2GTP should be Mg2GTP etc	JANAF 1982 (kcal/mol * 4.184)	Burton & Krebs	Burton & Krebs	Alberty book p. 391ff, p111 for enthalpy Mg for Pi page 111	Cox & Pilcher	Cox & Pilcher	Pitzer	Pitzer	Pitzer DH0-TDS0	DfH0 Pitzer	S0 Pitzer	DS0 Pitzer	J/mol/K	-	-	-	-			Magnitude used	Magnitude used for DfG0	Source used for DfG0					Source	Magnitude used	Source used for DfH					ChemAS: Chemical potential Alberty Standard	ChemAS: Chemical potential Alberty Standard	ChemAS: Chemical potential Alberty Standard (Alberty book)				just z*z in ionic strength term			Alberty Eq 3.5-5	0	Alberty Eq 3.5-5	Alberty Eq 3.5-5 dealing with H+ not Mg2+ complexation											Read standard potentials in green fields below										1130.6469730816789	1048.7282446832469	1050.5708638895087	1050.5708638895087	442.09031338366754	459.90355316778266	459.90355316778266	459.90355316778266	459.90355316778266	459.90355316778266	459.90355316778266												11. Source	Magnitude used	Source used for DfG0									A-A	A-A		ChemAS: Chemical potential Alberty Standard; pHc=9, pMgc=	ChemAS: Chemical potential Alberty Standard; pHc=5, pMgc=3	ChemAS: Chemical potential Alberty Standard, pHc=6, pMg=3	ChemAS: Chemical potential Alberty Standard, pHc=7, pMgc=3	ChemAS: Chemical potential Alberty Standard, pHc=8, pMgc=3	ChemAS: Chemical potential Alberty Standard, pHc=9, pMgc=3		PhysAS	AS to human T		PhysAS	AS to HumanT								ChemAS: Chemical potential Alberty Standard; ChemAS pHa7, pMga3, data	25MetSM0.25I	25MetS0.25I0.5M	25MetS0.5M			MetS0.5M	MetS	MetS0.5M	MetS		MetS pH4	MetS pH5	MetS pH6	MetS pH7	MetS pH9	MetS pH9	MetS pH10	MetS pH4	MetS pH5	MetS pH6	MetS pH7	MetS pH9	MetS pH9	MetS pH10												Met S 0 °C	Met S 10 °C	Met S 20 °C	Met S 25 °C	Met S 30 °C	Met S 37 °C	Met S 40 °C	Met S 50 °C	Met S 60 °C	Met S 80 °C	Met S I=0	Met S I=0.1	Met S I=0.15	Met S I=0.2	Met S I=0.25	Met S I=0	Met S I=0.1	Met S I=0.15	Met S I=0.2	Met S I=0.25	pMg=0	pMg=2	pMg=3	pMg=4	pMg=5	pMg=0	pMg=2	pMg=3	pMg=4	pMg=5	no-Pi-Legendre transform; pHc, pMgc, T, I, O?, phys concentrations				pHc, pMgc, T, I, O?, phys concentrations	pHc, pMgc, T, I, O?, phys concentrations		pHc, pMgc, T, I, O?, phys concentrations, Pi Legendre	no-Pi-Legendre transform; pHc, pMgc, T, I, O?, phys concentrations	pHc7, pMg3, 298.15 K, no H2O, no phys		pHc7, pMg3, 298.15 K, H2O, phys	Alberty Eq 5.2-4 dealing with H+ and Mg2+ complexation, i.e. pMG and pH defined as concentrations																	Alberty Eq 3.5-5 (Alberty Table A1 on page 412 ff)	Alberty Eq. 7-14			Alberty Eq. 3.6-2	Alberty Eq3.5-7		Alberty Eq 3.5-6	weighted average NH protonmers	pKa as pH+deltaDG0'/RTln(10)		Magnitude used	Alberty Eq 4.1-4 with T=298.15	Alberty Eq 4.1-4							Alberty Eq A4-1 (p106) for the T correction (i.e. neglecting Cpm(I=0)	, with error removed as pencilled in on page 107		Alberty Eq 4.1-1 for T correction now used at I=I		Do not change these 'GLOBAL' parameters here; rather THE 'LOCAL PARAMETERS' in the box on top of the potentials.																		Alberty p.6 and p14 Eq 17-2			My notes on Alberty p.6		4.184	"2018 CODATA Value: molar gas constant". The NIST Reference on Constants, Units, and Uncertainty. NIST. 20 May 2019. Retrieved 2019-05-20									0.69	15.717	23.045	24.674	4.94	3.855	3.929
h12. Parameters to be set¯	Parameters to be set¯	Parameters to be set¯		12	h12	Parameters to be set¯	12																	E	Wc	Z	W	Fc	F	T	R	O	M0	M3	Bc kcal	B	MX	ML	J	G	C	E	A			M	R	Z	Wc	W	C	G	O	J	Bc	B	A	Pc	P	Q/R	Q/R	Q	Q	Q	Q	Z	M	G					ChemS			Mavrovouniotis (kJ/mol)	Mavrovouniotis (kcal/mol)	difference	difference per phosphate	Parameters to be set¯				Live (formula LOCAL parameters, i.e., above)	Live (formula LOCAL parameters here at metabolic standard setting)	Still (data)	Live (formula local parameters)	Still (data)	Still (data)	Still (data)	Live (formula)	Still (data)	Live (formula)	Still (data)	Live (formula)	Live (formula)	Live (formula)	Live (formula)	Live (formula)	Live (formula)	Live (formula)	Live (formula)	Live (formula)		Live (formula)	Live (formula)	Live (formula; local)	12. Parameters to be set on the right	Live formula for no, H+, I, Mg, H2O, mM transformations	Live formula also CNPS transformed if the corresponding switches in the blue rectangle are set to 1		Still transformed	Still transformed	Still transformed	Still transformed	Still transformed	Still transformed	Still transformed	Still transformed	Still transformed	Still transformed	Still transformed	Still transformed	Still transformed	Still transformed	0	Still transformed	Still transformed	Still transformed	Still transformed	Live (formula; local)	Live (formula; local)	Still (data; local)	Live (formula; local)	Still (formula; local)							12. Parameters to be set¯	ChemS		Still (data; local)	Still (data; local)	Still (data; local)	Still (data; local)		Still (data; local)	Still (data; local)	Still (data; local)	Still (data; local)	Still (data; local)	Still (data; local)	Still (data; local)	Still (data)	Still (data)	Still (data)	Still (data)	Still (data)	Live (formula; local)	Still (data, local	Still (data, local	Still (data)	Still (data; global)	Still (data; global)	Still (data; global)	Still (data; local alg)	Still (data; local)	Still (data; local)	Still (data; local)	Still (data; local)	Still (data; local)	Still (data; global)	Still (data; global)	Still (data; global)	Still (data; global)	Still (data; global)	Still (data; global)	Still (data; local algorithm)	Still (data; local algorithm)	Still (data; global algorithm)	Still (data; global algorithm)		Still (data local)	Still (data local)	Still (data local)	Still (data local)	Still (data local)	Still (data local)	Still (data local)	Still (data, global)	Still (data, global)	Still (data, global)	Still (data, global)	Still (data, global)	Still (data, global)	Still (data, global)	Still	Still	Still	Still	Still	Still	Still	Still	Still	Still	Still	Still (data, global algorithm)	Still (data, global algorithm)	Still (data, global algorithm)	Still (data, global algorithm)	Still (data, global algorithm)	Still (data, global algorithm)	Still (data, global algorithm)	Still (data, global algorithm)	Still (data, global algorithm)	Still (data, global algorithm)	Still (data; local)	Still (data; local)	Still (data; local)	Still (data; local)	Still (data; local)	Still (data; global)	Still (data; global)	Still (data; global)	Still (data; global)	Still (data; global)	Still (data; local algorithm)	Still (data; local algorithm)	Still (data; local algorithm)	Still (data; local algorithm)	Still (data; local algorithm)	Still (data; global algorithm)	Operational	Operational	Operational	Operational	result	ASpHa	H2OS only	NS but I=0.25	NS	NS I=0.15		NS Pi Legendre	result																																													Operational --> vary as required	7	3	3	310.15	0.15	0.35	1	1	1	1	1	1	6.875300068237313	2.5012002729492515	0.23912067308561963	2.578730581020227	5.937746594705049	1.2007836891263999	0.7404365951838476	0.7504125147622703	0.12469993176268715	1.718988060366069	0.2750172670358237	4.184	8.31446261815324	41.56422616293535	-445.3	-467			-152.12013762646032	3.0964976203405326	0.7404365951838476	S0 Carbon	S0 hydrogen	S0 Nitrogen	S0 oxygen 298.15 Pitzer	S0 Phosphorous	S0 Sulfur	S0 Mg
h13. pH(=pHa)	pH(=pHa)	pH(=pHa)		13	h13	pH(=pHa)	13																	0																																																								pH(=pHa)			DfG0 298K-H2O	7	7	7	7.142	7.142	n.a.7.14	n.a.	n.a.	n.a.	7	7											7	7	7	13. pH(=pHa)	7	7		0	4	5	6	7	8	9	10	7	7	7	7	7	7	7	7	7	7	7	0	7.14184891246416	7	7	7.14184891246416		7				7	13. pH(=pHa)			4.14184891246416	5.14184891246416	6.14184891246416	7.14184891246416		8.14184891246416	9.14184891246416	10.14184891246416	7.14184891246416	8.14184891246416	5.141848912464161	9.14184891246416	5.14184891246416	6.14184891246416	7.141848912464157	8.141848912464157	9.141848912464157	0	7.14564118778966	7.144856867286877	7	7.14564118778966	7.144856867286877	7	7	7	7	7	7	7	7	7	7	7	7	7	7	7	7	7		4	5	6	7	8	9	10	4	5	6	7	8	9	10	7	7	7	7	7	7	7	7	7	7	7	7	7	7	7	7	7	7	7	7	7	7	7	7	7	7	7	7	7	7	7	7	7	7	7	7	7	7	7	7	7	7	7	7	7	7	7	7	7	7																																													KEEP FIXED Alberty reproduction -->	7.142	3.567	3	298.15	0.25	0.5	1	1	1	0	0	0	7.000148637295619	2.9995945491824747	0.2777777777777778	2.478957029602388	5.708009502535258	1.1758493994624	0.8096889262641842	0.7213543204712132	0.14185136270438134	1.482897389847293	0.2952452160302222	4.184	8.31446261815324		-445.3	-467			-165.22559510970152	2.914880134551063	0.8096889262641842	5.736979206525735	130.67840896951446	191.60679103534142	205.15105064031303	41.07344533367701	32.05225339298074	32.667523626724076
h14. pMg(=pMga)	pMg(=pMga)	pMg(=pMga)		14	h14	pMg(=pMga)	14																	0																																																								pMg(=pMga)			-237.19	3	3	3	3.567	3.567	n.a.	n.a.	n.a.	n.a.	3	3											3	3	3	14. pMg(=pMga)	3	3		0	3	3	3	3	3	3	3	3	3	3	3	3	3	3	3	3	3	3	3.5674054508175255	3.56739564985663	3	3	3.56739564985663		3				3	14. pMg(=pMga)			3.56739564985663	3.56739564985663	3.56739564985663	3.56739564985663		3.56739564985663	3.56739564985663	3.56739564985663	3.56739564985663	3.56739564985663	3.56739564985663	3.56739564985663	3.56739564985663	3.56739564985663	3.56739564985663	3.56739564985663	3.56739564985663	3.567	3.582564751158637	3.582564751158637	3.567	3.582564751158637	3.579427469147508	3.567	3	3	3	3	3	3	3	3	3	3	3	3	3	3	3	3		3	3	3	3	3	3	3	3	3	3	3	3	3	3	3	3	3	3	3	3	3	3	3	3	3	3	3	3	3	3	3	3	3	3	3	3	3	3	3	3	3	3	3	3	3	0	2	3	4	5	0	2	3	4	5	3	3.579427469147508	3.579427469147508	3.579427469147508	3	3	3	3	3																																																														17.813239784115147		0.7334469562242892												-237.19
h16. T (K)	T (K)	T (K)		16	h16	T (K)	16																								R	O	M0											-																									-	-			-	-	-					T (K)	-		-285.83	310.15	310.15	310.15	298.15	298.15	298.15	298.15	298.15	298.15	310.15	298.15											310.15	310.15	310.15	16. T (K)	310.15	310.15		310.15	310.15	310.15	310.15	310.15	310.15	310.15	310.15	310.15	310.15	310.15	310.15	310.15	310.15	310.15	310.15	310.15	310.15	310.15	298.15	298.15	310.15	310.15	298.15	1						16. T (K)	-	-	298.15	298.15	298.15	298.15		298.15	298.15	298.15	298.15	298.15	298.15	298.15	298.15	298.15	298.15	298.15	298.15	298.15	313.15	310.15	298.15	313.15	310.15	298.15	298.15	298.15	298.15	298.15	298.15	298.15	298.15	298.15	298.15	298.15	298.15	298.15	310.15	310.15	310.15	310.15		310.15	310.15	310.15	310.15	310.15	310.15	310.15	310.15	310.15	310.15	310.15	310.15	310.15	310.15	273.15	283.15	293.15	298.15	303.15	310.15	313.15	323.15	333.15	353.15	373.15	273.15	283.15	293.15	298.15	303.15	310.15	313.15	323.15	333.15	353.15	310.15	310.15	310.15	310.15	310.15	310.15	310.15	310.15	310.15	310.15	310.15	310.15	310.15	310.15	310.15	310.15	310.15	310.15	310.15	310.15	298.15	310.15	310.15	310.15	310.15	310.15	310.15	298.15	298.15
h17. I (M)	I (M)	I (M)		17	h17	I (M)	17																	0	-	-	-			-	-	-	-	-	-	-	-	-	-	-	-		-	-		-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-			-	-	-					I (M)	-	-	DfG0 298K-Mg2+	0.15	0.15	0.15	0.25	0.25	0.25	0.25	0.15	0.15	0.15	0.25											0.15	0.15	0.15	17. I (M)	0.15	0.15		0	0.15	0.15	0.15	0.15	0.15	0.15	0.15	0.15	0.15	0.15	0.15	0.15	0.15	0.15	0.15	0.15	0.15	0.15	0	0.25	0.15	0.15	0.25	1	0.25				0.15	17. I (M)	-	-	0.25	0.25	0.25	0.25		0.25	0.25	0.25	0.25	0.25	0.25	0.25	0.25	0.25	0.25	0.25	0.25	0.25	0.25	0.25	0.25	0.25	0.25	0.25	0.25	0.25	0.25	0.15	0.15	0.2	0.25	0.25	0.25	0.15	0.15	0.2	0.15	0.15	0.15	0.15		0.15	0.15	0.15	0.15	0.15	0.15	0.15	0.15	0.15	0.15	0.15	0.15	0.15	0.15	0.15	0.15	0.15	0.15	0.15	0.15	0.15	0.15	0.15	0.15	0.15	0.15	0.15	0.15	0.15	0.15	0.15	0.15	0.15	0.15	0.15	0	0.1	0.15	0.2	0.25	0	0.1	0.15	0.2	0.25	0.15	0.15	0.15	0.15	0.15	0.15	0.15	0.15	0.15	0.15	0.2	0.25	0.25	0.25	0.2	0.15	0	0.2	0.2																																																																		0.5674054508175254
h18. Osmolarity (M)	Osmolarity (M)	Osmolarity (M)		18	h18	Osmolarity (M)	18																																																																									Osmolarity (M)			-455.3	0.555	0.35	0.35	0.35	n.a.	n.a.0	0	0			0.35													0.555	18. Osmolarity (M)	0.555	0		0	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0	0.5	0.35	0.35	0.5							18. Osmolarity (M)			0.5	0.5	0.5	0.5		0.5	0.5	0.5	0.5	0.5	0.5	0.5	0.5	0.5	0.5	0.5	0.5	0.5	0.5	0.5	0.5	0.5		0.5	0.5	0.5	0.5	0.5	0.35	0.35	0.5	0.5	0.5	0.5	0.35	0.35	0.5	0.35	0.5	0.35		0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35
h19. switch H+	switch H+	switch H+		19	h19	switch H+	19																																																																									switch H+			DfH0 298K-Mg2+	1	1	1	1	1	n.a.1	n.a.	1	1		1											1	1	1	19. switch H+	1	1		0	1	1	1	1	1	1	1	0	1	1	1	1	1	1	1	1	1	1	0	1	1	1	1							19. switch H+			1	1	1	1		1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1		1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1		1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1
h20. switch I	switch I	switch I		20	h20	switch I	20																																																																									switch I			-467	1	1	1	1	1	n.a.1	n.a.	1	1		1											1	1	1	20. switch I	1	1		0	1	1	1	1	1	1	1	0	0	1	1	1	1	1	1	1	1	1	0	1	1	1	1							20. switch I			1	1	1	1		1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1		1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1		1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1
h21. switch Mg	switch Mg	switch Mg		21	h21	switch Mg	21																																																																									switch Mg			R (gas constant)	1	1	1	1	1	n.a.0	n.a.	0	0	1	1											1	1	1	21. switch Mg	1	1		0	1	1	1	1	1	1	1	0	0	0	1	1	1	1	1	1	1	1	0	1	1	1	1							21. switch Mg			1	1	1	1		1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1		1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1		1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1
h22. switch H2O	switch H2O	switch H2O		22	h22	switch H2O	22																																																																									switch H2O			8.31446261815324	1	1	1	0	0	n.a.0	n.a.	No	No	1	0	1	1	1	1	1	1	1	1	1		1	1	1	22. switch H2O	1	1		0	1	1	1	1	1	1	1	0	0	0	0	1	1	1	1	1	1	1	0	1	1	1	0							22. switch H2O			0	0	0	0		0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	1	1	1	0	1	1	1	1	1	1	1	1	1		1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	0	1	1	1	1	1	1	1																																																																		pMg
h23. switch mM = witch conc (entration usually for 1 mM and 1 mBar)	switch mM = witch conc (entration usually for 1 mM and 1 mBar)	switch mM = with conc (entration if set to 1: 1 mM and 1 mbar; if set to 0 M and bar)		23	h23	switch mM = witch conc (entration usually for 1 mM and 1 mBar)	23																																																																									switch mM = witch conc (entration usually for 1 mM and 1 mBar)			DfG0 298K-Pi	1	1	1	0	0	n.a.0	n.a.	No	No	1	1	1	1	1	1	1	1	1	1	1		1	1	1	23. switch mM = switch conc (entration usually for 1 mM and 1 mBar)	1	1		0	1	1	1	1	1	1	1	0	0	0	0	0	1	1	1	1	1	1	0	0	1	1	0							23. switch mM = witch conc (entration usually for 1 mM and 1 mBar)			0	0	0	0		0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1	1	1	1	0	0	1	1	1	1	1	1	1	1		1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	0	0	1	1	1	1	1	1																																																																		2.4325945491824745												0.7994000000000001
h24. switch P	switch P	switch P		24	h24	switch P (keep zero)	24																																																																									switch P (keep zero)				0	No	No	No	No	n.a.0	n.a.	No	No	No	No											0	0	0	24. switch P (keep zero)	0	1		0	1	1	1	1	1	1	1	0	0	0	0	0	0	1	1	1	1	1	0	0	0	1	0							24. switch P (keep zero)			0	0	0	0		0	0	0	No	No	0	No	No	No	No	No	No	No	0	0	No	0		No	No	No	No	No	No	No	No	No	No	No	No	No	No	No	No	No		No	No	No	No	No	No	No	No	No	No	No	No	No	No	0	0	0	0	0	0	0	0	0	0	0	No	No	No	No	No	No	No	No	No	No	No	No	No	No	No	No	No	No	No	No	No	No	No	No	No	No	No	No	No	No
h25. switch S	switch S	switch S		25	h25		25																																																																												DfH0 298K-Pi	0																					0	0	0	25. switch S	0	1		0	1	1	1	1	1	1	1	0	0	0	0	0	0	0	1	1	1	1	0	0		0	0							25.			0	0	0	0		0	0	0			0																																													0	0	0	0	0	0	0	0	0	0	0
h25b. Switch N	Switch N				h25b																																																																															0																					0	0	0	25b. Switch N	0	1		0	1	1	1	1	1	1	1	0	0	0	0	0	0	0	0	0	1	1
h25c. Switch C	Switch C				h25c																																																																															0																					0	0	0	25c. Switch C	0	1		0	1	1	1	1	1	1	1	0	0	0	0	0	0	0	0	1	1	1
h26.				26	h26		26																	E																																																																																								0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0		0	0		E				E	26.			0	0	0	0		0	0	0			0																																													0	0	0	0	0	0	0	0	0	0	0
h27. Calculated parameters ¯	Calculated parameters ¯	Calculated parameters ¯		27	h27	Calculated parameters ¯	27																																																																									Calculated parameters ¯			J/Cal																									27. Calculated parameters ¯				0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0		0	0							27. Calculated parameters ¯			0	0	0	0		0	0	0			0																																													0	0	0	0	0	0	0	0	0	0	0
h28. RTln10 (kJ/mol)	RTln10 (kJ/mol)	RTln10 (kJ/mol)		28	h28	RTln10 (kJ/mol)	28																																																																									RTln10 (kJ/mol)			4.184	5.937746594705049	5.937746594705049	5.937746594705049	5.708009502535258	5.708009502535258	5.708009502535258	5.708009502535258	5.708009502535258	5.708009502535258	5.937746594705049	5.708009502535258	0	0	0	0	0	0	0	0	0		5.937746594705049	5.937746594705049	5.937746594705049	28. RTln10 (kJ/mol)	5.937746594705049	5.937746594705049		5.937746594705049	5.937746594705049	5.937746594705049	5.937746594705049	5.937746594705049	5.937746594705049	5.937746594705049	5.937746594705049	5.937746594705049	5.937746594705049	5.937746594705049	5.937746594705049	5.937746594705049	5.937746594705049	5.937746594705049	5.937746594705049	5.937746594705049	5.937746594705049	5.937746594705049	5.708009502535258	5.708009502535258	5.937746594705049	5.937746594705049	5.708009502535258	1						28. RTln10 (kJ/mol)			5.708009502535258	5.708009502535258	5.708009502535258	5.708009502535258		5.708009502535258	5.708009502535258	5.708009502535258	5.708009502535258	5.708009502535258	5.708009502535258	5.708009502535258						5.708009502535258	5.9951808677474965	5.937746594705049	5.708009502535258				5.708009502535258	5.708009502535258	5.708009502535258	5.708009502535258	5.708009502535258	5.708009502535258							5.937746594705049	5.937746594705049				5.937746594705049	5.937746594705049	5.937746594705049	5.937746594705049	5.937746594705049	5.937746594705049	5.937746594705049								5.229390560514862	5.42083813732302	5.61228571413118	5.708009502535258	5.803733290939338	5.937746594705049	5.9951808677474965	6.186628444555657	6.378076021363815	6.760971174980133	7.143866328596451											5.937746594705049	5.937746594705049	5.937746594705049	5.937746594705049	5.937746594705049						5.937746594705049	5.937746594705049	5.937746594705049	5.937746594705049	5.937746594705049
h29. a(T)	a(T)	a(T)		29	h29	a(T)	29																																																																									a(T)				1.2007836891263999	1.2007836891263999	1.2007836891263999	1.1758493994624	1.1758493994624	1.1758493994624	1.1758493994624	1.1758493994624	1.1758493994624	1.2007836891263999	1.1758493994624	1.10708	1.10708	1.10708	1.10708	1.10708	1.10708	1.10708	1.10708	1.10708		1.2007836891263999	1.2007836891263999	1.2007836891263999	29. a(T)	1.2007836891263999	1.2007836891263999		1.2007836891263999	1.2007836891263999	1.2007836891263999	1.2007836891263999	1.2007836891263999	1.2007836891263999	1.2007836891263999	1.2007836891263999	1.2007836891263999	1.2007836891263999	1.2007836891263999	1.2007836891263999	1.2007836891263999	1.2007836891263999	1.2007836891263999	1.2007836891263999	1.2007836891263999	1.2007836891263999	1.2007836891263999	1.1758493994624	1.1758493994624	1.2007836891263999	1.2007836891263999	1.1758493994624	1						29. a(T)			1.1758493994624	1.1758493994624	1.1758493994624	1.1758493994624		1.1758493994624	1.1758493994624	1.1758493994624	1.1758493994624	1.1758493994624	1.1758493994624	1.1758493994624						1.1758493994624	1.2072852743424	1.2007836891263999	1.1758493994624				1.1758493994624	1.1758493994624	1.1758493994624	1.1758493994624	1.1758493994624	1.1758493994624							1.2007836891263999	1.2007836891263999				1.2007836891263999	1.2007836891263999	1.2007836891263999	1.2007836891263999	1.2007836891263999	1.2007836891263999	1.2007836891263999								1.1294121146623999	1.1470936525824	1.1659663585024	1.1758493994624	1.1860302324224001	1.2007836891263999	1.2072852743424	1.2297314842624	1.2533688621824	1.3042171220224001	1.3598300538624											1.2007836891263999	1.2007836891263999	1.2007836891263999	1.2007836891263999	1.2007836891263999						1.2007836891263999	1.2007836891263999	1.2007836891263999	1.2007836891263999	1.2007836891263999
h30. gDH=RTa(T)f(I)=RTln(10)p_gamma	gDH=RTa(T)f(I)=RTln(10)p_gamma	gDH=RTa(T)f(I)		30	h30	gDH=RTa(T)f(I)	30																																																																									gDH=RTa(T)f(I) (kJ/mol)			8.31446261815324	0.7404365951838475	0.7404365951838475	0.7404365951838475	0.8096889262641841	0.8096889262641841	0.8096889262641841	0.8096889262641841	0.6970080997377517	0.6970080997377517	0.7404365951838475	0.8096889262641841	0	0	0	0	0	0	0	0	0		0.7404365951838475	0.7404365951838475	0.7404365951838475	30. gDH=RTa(T)f(I)=-RTln(gamma)/z2	0.7404365951838475	0.7404365951838475		0	0.7404365951838475	0.7404365951838475	0.7404365951838475	0.7404365951838475	0.7404365951838475	0.7404365951838475	0.7404365951838475	0.7404365951838475	0.7404365951838475	0.7404365951838475	0.7404365951838475	0.7404365951838475	0.7404365951838475	0.7404365951838475	0.7404365951838475	0.7404365951838475	0.7404365951838475	0.7404365951838475	0	0.8096889262641841	0.7404365951838475	0.7404365951838475	0.8096889262641841	1						30. gDH=RTa(T)f(I)			0.8096889262641841	0.8096889262641841	0.8096889262641841	0.8096889262641841		0.8096889262641841	0.8096889262641841	0.8096889262641841	0.8096889262641841	0.8096889262641841	0.8096889262641841	0.8096889262641841						0.8096889262641841	0.8731603449475115	0.8601382278723702	0.8096889262641841				0.8096889262641841	0.8096889262641841	0.8096889262641841	0.6970080997377517	0.6970080997377517	0.7598614392779548							0.7404365951838475	0.7404365951838475				0.7404365951838475	0.7404365951838475	0.7404365951838475	0.7404365951838475	0.7404365951838475	0.7404365951838475	0.7404365951838475								0.6133451794467895	0.6457534753153883	0.6795590930187908	0.6970080997377517	0.7148330795304638	0.7404365951838475	0.7516464818238747	0.7900703468724907	0.8301757216497784	0.9157151882842381	1.0088332575149903											0	0.65021358293314	0.7404365951838475	0.8072061388126698	0.8601382278723702						0.7404365951838475	0.7404365951838475	0.7404365951838475	0.7404365951838475	0.7404365951838475
h31. m'0 - H2O (T,I,pH)	m'0 - H2O (T,I,pH)	m'0 - H2O (T,I,pH)		31	h31	m'0 - H2O (T,I,pH)	31																																																																	-237.19								m'0 - H2O (T,I,pH)				-152.12966266734517	-152.12013762646032	-152.12013762646032	-155.6724253281352						-152.10387536153496	-157.29350002685524	-285.83	-285.83	-285.83	-285.83	-285.83	-285.83	-285.83	-285.83	-285.83		-152.10387536153496	-152.10387536153496	-152.12966266734517	31. m'0 - H2O (T,I,pH)	-152.12966266734517	-152.12966266734517		-235.23232768740567	-187.74661719469063	-175.87112400528054	-163.99563081587044	-152.12013762646032	-140.24464443705025	-128.36915124764013	-116.49365805823004	-152.12013762646032	-152.12013762646032	-152.12013762646032	-152.12013762646032	-152.12013762646032	-152.12013762646032	-152.12013762646032	-152.12013762646032	-152.12013762646032	-152.12013762646032	-152.12013762646032	-237.19	-155.68085003017958	-152.12013762646032	-152.12013762646032	-155.68085003017958							31. m'0 - H2O (T,I,pH)			-189.92890704539113	-178.5128880403206	-167.09686903525008	-155.68085003017958		-144.26483102510903	-132.84881202003854	-121.43279301496801	-155.6808500301796	-144.2648310251091	-121.43279301496801	-132.8488120200386						-155.67912521199898	-149.08754345784908	-150.4068604276666	-157.30019991071902				-157.30019991071902	-157.30019991071902	-157.30019991071902	-157.30019991071902	-157.29350002685524	-157.29350002685524							-152.12710716857117	-152.12013762646032				-187.74661719469063	-175.87112400528054	-163.99563081587044	-152.12013762646032	-140.24464443705025	-128.36915124764013	-116.49365805823004								-168.07133836101121	-163.76020302734884	-159.4490676936864	-157.29350002685524	-155.13793236002402	-152.12013762646032	-150.82679702636162	-146.5156616926992	-142.20452635903683	-133.5822556917119	-124.95998502438714											-152.12013762646032	-152.12013762646032	-152.12013762646032	-152.12013762646032	-152.12013762646032						-152.12013762646032	-152.12013762646032	-152.12013762646032	-152.12013762646032	-152.12013762646032
h32. pHc	pHc	pHc		32	h32	pHc	32																																																																									pHc				6.875300068237313	6.875300068237313	6.875300068237313	6.875300068237313	6.875300068237313	6.875300068237313	6.875300068237313	6.875300068237313	6.875300068237313	6.875300068237313	6.875300068237313	6.875300068237313	6.875300068237313	6.875300068237313	6.875300068237313	6.875300068237313	6.875300068237313	6.875300068237313	6.875300068237313	6.875300068237313		6.875300068237313	6.875300068237313	6.875300068237313	32. pHc	6.875300068237313	6.875300068237313		0	3.875300068237313	4.875300068237313	5.875300068237313	6.875300068237313	7.875300068237313	8.875300068237312	9.875300068237312	6.875300068237313	6.875300068237313	6.875300068237313	6.875300068237313	6.875300068237313	6.875300068237313	6.875300068237313	6.875300068237313	6.875300068237313	6.875300068237313	6.875300068237313	0	6.999997549759779	6.875300068237313	6.875300068237313	6.999997549759779	1.0181370238803897						32. pHc			3.9999975497597786	4.999997549759779	5.999997549759779	6.999997549759779		7.9999975497597795	8.99999754975978	9.99999754975978	6.999997549759776	7.999997549759776	9.99999754975978	8.999997549759776	5	6	7	8	9	7.000148637295619	6.99999748425356	6.999997497801592	6.858148637295619	7	7	6.858148637295619	6.858148637295619	6.858148637295619	6.858148637295619	6.877889464019257	6.877889464019257	6.8668780353395595	6.858148637295619	6.858148637295619	6.858148637295619	6.877889464019257	6.877889464019257	6.8668780353395595	6.875300068237313	6.875300068237313	6.875300068237313	6.875300068237313		3.875300068237313	4.875300068237313	5.875300068237313	6.875300068237313	7.875300068237313	8.875300068237312	9.875300068237312	3.875300068237313	4.875300068237313	5.875300068237313	6.875300068237313	7.875300068237313	8.875300068237312	9.875300068237312	6.882711919802295	6.88087571350465	6.878915805852912	6.877889464019257	6.87683219684708	6.875300068237313	6.8746248864871555	6.872293874773138	6.869839161705027	6.864558631506526	6.858783295891652	6.882711919802295	6.88087571350465	6.878915805852912	6.877889464019257	6.87683219684708	6.875300068237313	6.8746248864871555	6.872293874773138	6.869839161705027	6.864558631506526	7	6.890494891864708	6.875300068237313	6.864055138437115	6.855140630514716	7	6.890494891864708	6.875300068237313	6.864055138437115	6.855140630514716	6.875300068237313	6.875300068237313	6.875300068237313	6.875300068237313	6.875300068237313	6.875300068237313	6.875300068237313	6.875300068237313	6.875300068237313	6.875300068237313	7.133119665205671	6.855143132713123	6.855143132713123	6.855143132713123	7.1359425133473895	7.1246977777841645	7	7.133119665205671	7.133119665205671
h33. pMgc	pMgc	pMgc		33	h33	pMgc	33																																																																									pMgc				2.5012002729492515	2.5012002729492515	2.5012002729492515	2.5012002729492515	2.5012002729492515	2.5012002729492515	2.5012002729492515	2.5012002729492515	2.5012002729492515	2.5012002729492515	2.5012002729492515	2.5012002729492515	2.5012002729492515	2.5012002729492515	2.5012002729492515	2.5012002729492515	2.5012002729492515	2.5012002729492515	2.5012002729492515	2.5012002729492515		2.5012002729492515	2.5012002729492515	2.5012002729492515	33. pMgc	2.5012002729492515	2.5012002729492515		0	2.5012002729492515	2.5012002729492515	2.5012002729492515	2.5012002729492515	2.5012002729492515	2.5012002729492515	2.5012002729492515	2.5012002729492515	2.5012002729492515	2.5012002729492515	2.5012002729492515	2.5012002729492515	2.5012002729492515	2.5012002729492515	2.5012002729492515	2.5012002729492515	2.5012002729492515	2.5012002729492515	0	2.9999901990391047	2.5012002729492515	2.5012002729492515	2.9999901990391047	1.1994202269543626						33. pMgc			2.9999901990391047	2.9999901990391047	2.9999901990391047	2.9999901990391047		2.9999901990391047	2.9999901990391047	2.9999901990391047	2.9999901990391047	2.9999901990391047	2.9999901990391047	2.9999901990391047	3	3	3	3	3	2.9995945491824747	2.9999899370142398	3.003127273217498	2.9995945491824747	3	3	2.9995945491824747	2.4325945491824745	2.4325945491824745	2.4325945491824745	2.51155785607703	2.51155785607703	2.46751214135824	2.4325945491824745	2.4325945491824745	2.4325945491824745	2.51155785607703	2.51155785607703	2.46751214135824	2.5012002729492515	2.5012002729492515	2.5012002729492515	2.5012002729492515		2.5012002729492515	2.5012002729492515	2.5012002729492515	2.5012002729492515	2.5012002729492515	2.5012002729492515	2.5012002729492515	2.5012002729492515	2.5012002729492515	2.5012002729492515	2.5012002729492515	2.5012002729492515	2.5012002729492515	2.5012002729492515	2.530847679209179	2.523502854018599	2.515663223411646	2.51155785607703	2.507328787388321	2.5012002729492515	2.498499545948623	2.4891754990925525	2.479356646820109	2.4582345260261054	2.435133183566611	2.530847679209179	2.523502854018599	2.515663223411646	2.51155785607703	2.5073287873883205	2.5012002729492515	2.498499545948623	2.4891754990925525	2.479356646820109	2.458234526026105	3	2.561979567458831	2.5012002729492515	2.45622055374846	2.420562522058861	3	2.561979567458831	2.5012002729492515	2.45622055374846	2.420562522058861	-0.4987997270507485	1.5012002729492515	2.5012002729492515	3.5012002729492515	4.5012002729492515	-0.4987997270507486	1.5012002729492515	2.5012002729492515	3.5012002729492515	4.5012002729492515	3.532478660822684	3	3	3	3.543770053389556	3.498791111136657	3	3.532478660822684	3.532478660822684
h34. RT	RT			34	h34		34																																																																									RT		-0.004364805402450088																									2.47895702960239	34. RT	2.578730581020227	2.578730581020227		2.578730581020227	2.578730581020227	2.578730581020227	2.578730581020227	2.578730581020227	2.578730581020227	2.578730581020227	2.578730581020227	2.578730581020227	2.578730581020227	2.578730581020227	2.578730581020227	2.578730581020227	2.578730581020227	2.578730581020227	2.578730581020227	2.578730581020227	2.578730581020227	2.578730581020227	0	0		0	0							34.			0	0	0	0		0	0	0			0																																													2.2710954641485572	2.3542400903300895	2.4373847165116223	2.478957029602388	2.5205293426931545	2.578730581020227	2.6036739688746864	2.686818595056219	2.7699632212377514	2.9362524736008164	3.102541725963881
h35. pHa-pHc	pHa-pHc	pHa-pHc		35	h35		35																				4.184																																															0						pHa-pHc		-0.025917108414948216																											0.12469993176268714	0.12469993176268714		0	0.12469993176268714	0.12469993176268714	0.12469993176268714	0.12469993176268714	0.12469993176268714	0.12469993176268714	0.12469993176268714	0.12469993176268714	0.12469993176268714	0.12469993176268714	0.12469993176268714	0.12469993176268714	0.12469993176268714	0.12469993176268714	0.12469993176268714	0.12469993176268714	0.12469993176268714	0.12469993176268714	0	0		0	0							35.			0	0	0	0		0	0	0			0																																													0	0	0	0	0	0	0	0	0	0	0
h36. pMga-pMgc	pMga-pMgc	pMga-pMgc		36	h36		36				CO2	H2O	HNO3	O2-	H3PO4	H2SO4	Mg2+																																																															pMga-pMgc																													0.49879972705074854	0.49879972705074854		0	0.49879972705074854	0.49879972705074854	0.49879972705074854	0.49879972705074854	0.49879972705074854	0.49879972705074854	0.49879972705074854	0.49879972705074854	0.49879972705074854	0.49879972705074854	0.49879972705074854	0.49879972705074854	0.49879972705074854	0.49879972705074854	0.49879972705074854	0.49879972705074854	0.49879972705074854	0.49879972705074854	0	0		0	0							36.			0	0	0	0		0	0	0			0																																													0	0	0	0	0	0	0	0	0	0	0
h37a. µPi as calculated: ν_P∙μ_(P_i)^IHOmM0310 (entry 1420))	µPi as calculated: ν_P∙μ_(P_i)^IHOmM0310 (entry 1420))			37	h37a	Formulae: DO NOT TOUCH	37				C4+	H+	N5+	O2-	P5+	S6+	Mg2+	0							-	-	-			-	-	-	-	-	-	-	-	-	-	-	-		-	-		-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-			-	-	-					Formulae: DO NOT TOUCH	-	-											0																-460.1282221244641	-460.1282221244641		-1130.6469730816789	-350.7150992756489	-386.37022648535526	-422.2910093895505	-459.90355316778266	-500.3705196064548	-541.8056305347915	-583.3577465691344	-1130.6469730816789	-1048.7282446832469	-1050.5708638895087	-1050.5708638895087	-442.09031338366754	-459.90355316778266	-459.90355316778266	-459.90355316778266	-459.90355316778266	-459.90355316778266	-459.90355316778266	0	0		0	0							37. Formulae: DO NOT TOUCH	-	-	0	0	0	0		0	0	0			0																																													0	0	0	0	0	0	0	0	0	0	0																																						0								0
h37b. µSi (sulfate) as calculated (entry 1595))	µSi (sulfate) as calculated (entry 1595))	µSi (sulfate) as calculated			h37b						12.01	1	14.01	16	30.97	32.06	24.31																																																																																												-150.15586260929365	-150.15586260929365		-750.6347818565258	-7.699823090826828	-55.191079446397566	-102.69207310726517	-150.19395660200223	-197.69592122326026	-245.19789323927648	-292.69986592931855	-750.6347818565258	-737.8995339234157	-740.8612673237284	-740.8612673237284	-132.38071681788708	-150.19395660200223	-150.19395660200223	-150.19395660200223	-150.19395660200223	-150.19395660200223	-150.19395660200223
h37c. µNi (nitrate1322 [DK1370?] or ammonia13 []DK217]) as calculated (entries 1322 and 174, respectively)	µNi (nitrate1322 [DK1370?] or ammonia13 []DK217]) as calculated (entries 1322 and 174, respectively)				h37c																																																																																																								70.51007067749168	70.51007067749168		70.51500059593702	70.51500059593702	70.51500059593702	70.51500059593702	70.51500059593702	70.51500059593702	70.51500059593702	70.51500059593702	-77.16879590947462	89.0619485522331	88.32824038005216	88.32824038005216	88.32824038005216	70.51500059593702	70.51500059593702	70.51500059593702	70.51500059593702	332.94102769889196	70.51500059593702
h37d. µCi (CO2) as calculated (entry 402)	µCi (CO2) as calculated (entry 402)				h37d																																																																																																								-103.51000239207424	-103.51000239207424		-620.0302086179904	-27.1146543888547	-50.991959975053405	-75.8215051752174	-103.49925537965744	-132.91374370855178	-162.84526423793875	-194.41783180498052	-620.0302086179904	-541.410681030941	-542.0464284749232	-542.0464284749232	-85.68601559554229	-103.49925537965744	-103.49925537965744	-103.49925537965744	-103.49925537965744	-103.49925537965744	-103.49925537965744

Row number. Species (phase)				38	38		38				4	1	5	-2	5	6	2	-1				112																																																																																							Live standard potentials for no, H+, I, Mg, H2O, mM transformations follow below	Live potentials also CNPS transformed follow below if the corresponding switches in the blue rectangle are set to 1																					0	0		0	0							38.			0	0	0	0		0	0	0			0																																													0	0	0	0	0	0	0	0	0	0	0
1. AA WATER H2O	AA WATER H2O	aa Water H2O		39	1	aa Water H2O	39				4	1	5	-2	5	6	2	-1				112			-	-	-			-	-237.19025622499998	-	-	-	-	-	-	-	-	Goldberg uses Wilhoit and old conversion factor J to cal?	-		Alberty uses Wagman, Wilhoit, Ould Moulaye (adenine), but source not well specified; see p. 457 of his book. There he mentions a website (https://xpdb.nist.gov/enzyme_thermodynamics ), but the llink is no longer active	-		-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-										AA WATER H2O																																																			0	0		0	0							1. AA Water H2O				0																																																						0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0						0	0	0	0	0						0	0	0	0	0													998.3882503913695		1.4164295761406889	-0.1770536970175861	996.7947671182112																																																										0.425554088113144
2. AA11: h2o species (l)	AA11: h2o species (l)	aaa water 1	H2O	40	2	aaa water 1	40				0	2	0	1	0	0	0	0		0	0	0	18		-56.688	-237.129	-237.18259200000003			-237.178	-237.1	-	-237.19	-237.19	56.69	237.19096	-	-	-	-237.189	-237.14031609999998		-237.19	-	-237.16543423333334	-285.83	-285.83	-285.83	-68.315	-285.82996	-285.83	-285.83	-	-	68.317	285.838328	-285.83	-	-	-34.378	8.413	-237.14540086845156	-285.8345958868721	69.9495740065232	-163.3043602831478	-	69.95	69.95	-163.34300000000002	-237.94599954999998	1	0	-237.19	-237.19	A					AA11: h2o species (l)	-285.83	A		0.025787305810212047	0.016262264925359204	0.016262264925359204	-155.65679226578635	-155.65679226578635	-155.66	0.0020607736848088365	-155.65679226578635	-155.65679226578635	0	-157.2778669645064												0.025787305810212047	0.025787305810212047		0.025787305810212047	0.025787305810212047		-235.23232768740567	0.016262264925359204	0.016262264925359204	0.016262264925359204	0.016262264925359204	0.016262264925359204	0.016262264925359204	0.016262264925359204	-235.23232768740567	-152.10387536153496	-152.10387536153496	-152.10387536153496	0.016262264925359204	0.016262264925359204	0.016262264925359204	0.016262264925359204	0.016262264925359204	0.016262264925359204	0.016262264925359204	-237.19	0.022332946212628713	0.016262264925359204	0.016262264925359204	-155.65851708396696	0.9999904733648141						2. AA11: h2o species (l)	-237.19	A	-189.9065740991785	-178.49055509410798	-167.07453608903745	-155.65851708396696	-1.0001656658838418	-144.2424980788964	-132.8264790738259	-121.41046006875538	-155.65851708396698	-144.24249807889646	-121.41046006875538	-132.82647907382596	-178.490555094108	-167.0745360890375	-155.65851708396698	-144.24249807889646	-132.82647907382596	-155.65679226578635	-149.06408693560695	-150.3836286206304	-157.2778669645064	-149.06408693560695	-150.3836286206304	-157.2778669645064	-157.2778669645064	0.022332946212628713	0.022332946212628713	0.022332946212628713	0.01563306234885431	0.01563306234885431	-157.2778669645064	0.022332946212628713	0.022332946212628713	0.022332946212628713	0.01563306234885431	0.01563306234885431	0.023231807036211194	0.016262264925359204	0.023231807036211194	0.016262264925359204	0.009525040884852842	0.016262264925359204	0.016262264925359204	0.016262264925359204	0.016262264925359204	0.016262264925359204	0.016262264925359204	0.016262264925359204	0.016262264925359204	0.016262264925359204	0.016262264925359204	0.016262264925359204	0.016262264925359204	0.016262264925359204	0.016262264925359204	0.01432222364778113	0.014846559128216086	0.01537089460862262	0.01563306234885431	0.015895230089057577	0.016262264925359204	0.016419565569492534	0.01694390104989907	0.017468236530334025	0.018516907491175516	0.019565578452031218	0.01432222364778113	0.014846559128216086	0.01537089460862262	0.01563306234885431	0.015895230089057577	0.016262264925359204	0.016419565569492534	0.01694390104989907	0.017468236530334025	0.018516907491175516	0.016262264925359204	0.016262264925359204	0.016262264925359204	0.016262264925359204	0.016262264925359204	0.016262264925359204	0.016262264925359204	0.016262264925359204	0.016262264925359204	0.016262264925359204	0.016262264925359204	0.016262264925359204	0.016262264925359204	0.016262264925359204	0.016262264925359204	0.016262264925359204	0.016262264925359204	0.016262264925359204	0.016262264925359204	0.016262264925359204	0	-152.10387536153496	0	0	0	0	0	0	0	-167.0745360890375	-167.0745360890375	0	-153.23064115786752	-173.04	0.3541073940351722	0	-153.5847485519027															1									-237.19
3. AA12: h2o species (l)	AA12: h2o species (l)	aaa water 2	H2O	41	3	aaa water 2	41				0	2	0	1	0	0	0	0		0	0	0	18		-56.688	-	-237.18259200000003			-237.178	-237.1	-	-237.19	-	56.69	237.19096	-	-	-	-237.189	-237.14031609999998		-237.19	-		-285.83	-285.83	-	-68.315	-285.82996	-285.83	-285.83	-	-	68.317	285.838328	-285.83	-	-	-34.378	8.413	-237.14540086845156	-285.8345958868721	69.9495740065232	-163.3043602831478	-	-	-	-	-	1	0	-237.14031609999998	-237.14031609999998	C	-236.8144	-56.6	-0.3259160999999722		AA12: h2o species (l)	-285.83	C		0.07747089321591716	0.06794585233106432	0.06794585233106432	-155.60710836578636	-155.60710836578636		-100	.	.	0	-157.22818306450637												0.07747089321591716	0.07747089321591716		0.07747089321591716	0.07747089321591716		-235.18064409999997	0.06794585233106432	0.06794585233106432	0.06794585233106432	0.06794585233106432	0.06794585233106432	0.06794585233106432	0.06794585233106432	-235.18064409999997	-152.05219177412926	-152.05219177412926	-152.05219177412926	0.06794585233106432	0.06794585233106432	0.06794585233106432	0.06794585233106432	0.06794585233106432	0.06794585233106432	0.06794585233106432	-237.14031609999998	0.07201684621267646	0.06794585233106432	0.06794585233106432	-155.6088331839669							3. AA12: h2o species (l)	-237.14031609999998	C	-189.85689019917848	-178.44087119410796	-167.02485218903746	-155.6088331839669	-1.0004978566552474	-144.1928141788964	-132.7767951738259	-121.36077616875536	-155.60883318396696	-144.19281417889644	-121.36077616875536	-132.77679517382592	-178.44087119410798	-167.02485218903746	-155.60883318396696	-144.19281417889644	-132.77679517382592	-155.60710836578636	-149.01190342634985	-150.33194503322468	-157.22818306450637	-149.01190342634985	-150.33194503322468	-157.22818306450637	-157.22818306450637	0.07201684621264803	0.07201684621264803	0.07201684621264803	0.06531696234887363	0.06531696234887363	-157.22818306450637	0.07201684621264803	0.07201684621264803	0.07201684621264803	0.06531696234887363	0.06531696234887363	0.0749153944419163	0.06794585233106432	0.0749153944419163	0.06794585233106432	0.009525040884852842	0.06794585233106432	0.06794585233106432	0.06794585233106432	0.06794585233106432	0.06794585233106432	0.06794585233106432	0.06794585233106432	0.06794585233106432	0.06794585233106432	0.06794585233106432	0.06794585233106432	0.06794585233106432	0.06794585233106432	0.06794585233106432	0.059840108219304966	0.062030849871149485	0.06422159152293716	0.06531696234887363	0.06641233317478168	0.06794585233106432	0.06860307482659778	0.07079381647838545	0.07298455813022997	0.07736604143383374	0.08174752473745173	0.059840108219304966	0.062030849871149485	0.06422159152293716	0.06531696234887363	0.06641233317478168	0.06794585233106432	0.06860307482659778	0.07079381647838545	0.07298455813022997	0.07736604143383374	0.06794585233106432	0.06794585233106432	0.06794585233106432	0.06794585233106432	0.06794585233106432	0.06794585233106432	0.06794585233106432	0.06794585233106432	0.06794585233106432	0.06794585233106432	0.06794585233106432	0.06794585233106432	0.06794585233106432	0.06794585233106432	0.06794585233106432	0.06794585233106432	0.06794585233106432	0.06794585233106432	0.06794585233106432	0.06794585233106432	0.04968390000001932	-152.05219177412926	0.05168358740570511	0.05168358740570511	0.05168358740570511	0.05168358740570511	0.05168358740570511	0.04968390000001932	0.04968390000001932	-167.02485218903746	-167.02485218903746	0.04968390000001932	-153.17895757046182		0.3541073940351722	0	-153.533064964497															1									-237.14031609999998
4. AA13: h2o species (l)	AA13: h2o species (l)	aaa water 3	H2O	42	4	aaa water 3	42				0	2	0	1	0	0	0	0		0	0	0	18		-56.688	-	-237.18259200000003			-237.178	-237.1	-	-237.19	-	56.69	237.19096	-	-	-	-237.189	-237.14031609999998		-237.19	-		-285.83	-285.83	-	-68.315	-285.82996	-285.83	-285.83	-	-	68.317	285.838328	-285.83	-	-	-34.378	8.413	-237.14540086845156	-285.8345958868721	69.9495740065232	-163.3043602831478	69.91	69.95	-	-163.34300000000002	-237.94599954999998	1	0	-237.189	-237.189	GM0	0				AA13: h2o species (l)	-285.83	G		0.026827554007439858	0.017302513122587015	0.01609506720606646	-155.65579226578637	-155.65579226578637		-100	-155.65579226578635	-155.65579226578635	0	-157.27686696450638												0.026827554007439858	0.026827554007439858		0.026827554007439858	0.026827554007439858		-235.23128743920844	0.017302513122587015	0.017302513122587015	0.017302513122587015	0.017302513122587015	0.017302513122587015	0.017302513122587015	0.017302513122587015	-235.23128743920844	-152.10283511333773	-152.10283511333773	-152.10283511333773	0.017302513122587015	0.017302513122587015	0.017302513122587015	0.017302513122587015	0.017302513122587015	0.017302513122587015	0.017302513122587015	-237.189	0.02333294621266191	0.01609506720606646	0.01609506720606646	-155.65751708396692							4. AA13: h2o species (l)	-237.189	GM0	-189.9055740991785	-178.48955509410797	-167.07353608903747	-155.65751708396692	-1.000172349877539	-144.24149807889643	-132.8254790738259	-121.40946006875538	-155.65751708396698	-144.24149807889646	-121.40946006875538	-132.82547907382593	-178.489555094108	-167.07353608903747	-155.65751708396698	-144.24149807889646	-132.82547907382593	-155.65579226578637	-149.06454593275603	-150.38379581834965	-157.27686696450638	-149.06454593275603	-150.38379581834965	-157.27686696450638	-157.27686696450638	0.023332946212633487	0.023332946212633487	0.023332946212633487	0.016633062348859085	0.016633062348859085	-157.27686696450638	0.023332946212633487	0.023332946212633487	0.023332946212633487	0.016633062348859085	0.016633062348859085	0.02306460931691845	0.01609506720606646	0.02306460931691845	0.01609506720606646	0.010732486801344976	0.016095067206094882	0.016095067206094882	0.016095067206094882	0.01609506720606646	0.016095067206123304	0.01609506720606646	0.016095067206094882	0.016095067206094882	0.016095067206094882	0.016095067206094882	0.01609506720606646	0.016095067206123304	0.01609506720606646	0.016095067206094882	0.015238373236911684	0.01579624888168496	0.016354124526458236	0.016633062348859085	0.01691200017123151	0.017302513122587015	0.01746987581603321	0.018027751460806485	0.01858562710557976	0.019701378395041047	0.02081712968463023	0.01775388556291091	0.017305556277307232	0.016857226991646712	0.016633062348859085	0.016408897706043035	0.01609506720606646	0.015960568420410937	0.01551223913480726	0.015063909849175161	0.014167251277797277	0.01609506720606646	0.01609506720606646	0.01609506720606646	0.01609506720606646	0.01609506720606646	0.01609506720606646	0.01609506720606646	0.01609506720606646	0.01609506720606646	0.01609506720606646	0.01609506720606646	0.01609506720606646	0.01609506720606646	0.01609506720606646	0.01609506720606646	0.01609506720606646	0.01609506720606646	0.01609506720606646	0.01609506720606646	0.01609506720606646	0.0010000000000047748	-152.10404255925425	-1.671977192927443E-4	-1.671977192927443E-4	-1.671977192927443E-4	-1.671977192927443E-4	-1.671977192927443E-4	0.0010000000000047748	0.0010000000000047748	-167.07353608903747	-167.07353608903747	0.0010000000000047748	-153.2296009096703		0.3541073940351722	0	-153.58370830370546																								-237.189
5. AA14: h2o species (l)	AA14: h2o species (l)	aaa water 4	H2O	43	5	aaa water 4	43				0	2	0	1	0	0	0	0		0	0	0	18		-56.688	-	-237.18259200000003			-237.178	-237.1	-	-237.19	-	56.69	237.19096	-	-	-	-237.189	-237.14031609999998		-237.19	-		-285.83	-285.83	-	-68.315	-285.82996	-285.83	-285.83	-	-	68.317	285.838328	-285.83	-	-	-34.378	8.413	-237.14540086845156	-285.8345958868721	69.9495740065232	-163.3043602831478	-	-	-	-	-	1	0	-237.178	-237.178	M	0				AA14: h2o species (l)	-285.83	M		0.03827028417683209	0.02874524329197925	0.02874524329197925	-155.64479226578635	-155.64479226578635		-100	-155.64479226578635	-155.64479226578635	0	-157.2658669645064												0.03827028417683209	0.03827028417683209		0.03827028417683209	0.03827028417683209		-235.21984470903905	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	-235.21984470903905	-152.09139238316834	-152.09139238316834	-152.09139238316834	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	-237.178	0.03433294621262917	0.02874524329197925	0.02874524329197925	-155.64651708396696							5. AA14: h2o species (l)	-237.178	M	-189.8945740991785	-178.47855509410797	-167.06253608903745	-155.64651708396696	-1.0002458794767388	-144.2304980788964	-132.8144790738259	-121.39846006875538	-155.64651708396698	-144.23049807889646	-121.39846006875538	-132.81447907382596	-178.490555094108	-167.0745360890375	-155.65851708396698	-144.24249807889646	-132.82647907382596	-155.64479226578635	-149.0514832126487	-150.37114564226377	-157.2658669645064	-149.06408693560695	-150.3836286206304	-157.2658669645064	-157.2658669645064	0.03433294621262917	0.03433294621262917	0.03433294621262917	0.027633062348854764	0.027633062348854764	-157.2658669645064	0.03433294621262917	0.03433294621262917	0.03433294621262917	0.027633062348854764	0.027633062348854764	0.03571478540283124	0.02874524329197925	0.03571478540283124	0.02874524329197925	0.009525040884852842	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02531601871737621	0.026242836169956263	0.027169653622536316	0.027633062348854764	0.02809647107514479	0.02874524329197925	0.029023288527753266	0.02995010598033332	0.030876923432941794	0.032730558338016635	0.034584193243219374	0.02531601871737621	0.026242836169956263	0.027169653622536316	0.027633062348854764	0.02809647107514479	0.02874524329197925	0.029023288527753266	0.02995010598033332	0.030876923432941794	0.032730558338016635	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0	-152.10387536153496	0	0	0	0	0	0	0	-167.0745360890375	-167.0745360890375	0
6. AA15: h2o species (l)	AA15: h2o species (l)	aaa water 5	H2O	44	6	aaa water 5	44				0	2	0	1	0	0	0	0		0	0	0	18		-56.688	-	-237.18259200000003			-237.178	-237.1	-	-237.19	-	56.69	237.19096	-	-	-	-237.189	-237.14031609999998		-237.19	-		-285.83	-285.83	-	-68.315	-285.82996	-285.83	-285.83	-	-	68.317	285.838328	-285.83	-	-	-34.378	8.413	-237.14540086845156	-285.8345958868721	69.9495740065232	-163.3043602831478	-	-	-	-	-	1	0	-237.1	-237.1	R	0				AA15: h2o species (l)	-285.83	R		0.11940964355969186	0.10988460267483902	0.10988460267483902	-155.56679226578638	-155.56679226578638		-100	-155.56679226578635		0													0.11940964355969186	0.11940964355969186		0.11940964355969186	0.11940964355969186		-235.1387053496562	0.10988460267483902	0.10988460267483902	0.10988460267483902	0.10988460267483902	0.10988460267483902	0.10988460267483902	0.10988460267483902	-235.1387053496562	-152.01025302378548	-152.01025302378548	-152.01025302378548	0.10988460267483902	0.10988460267483902	0.10988460267483902	0.10988460267483902	0.10988460267483902	0.10988460267483902	0.10988460267483902	-237.1	0.11233294621266054	0.10867715675831846	0.10867715675831846	-155.56851708396692							6. AA15: h2o species (l)	-237.1	R	-189.8165740991785	-178.40055509410797	-166.98453608903748	-155.56851708396692	-1.0007675694658402	-144.15249807889643	-132.7364790738259	-121.32046006875538	-155.56851708396698	-144.15249807889646	-121.32046006875538	-132.73647907382593	-178.400555094108	-166.98453608903748	-155.56851708396698	-144.15249807889646	-132.73647907382593	-155.56679226578638	-148.97106832081573	-150.2912137287974	-157.18786696450638	-148.97106832081573	-150.2912137287974		-157.18786696450638	0.11233294621263212	0.11233294621263212	0.11233294621263212	0.10563306234885772	0.10563306234885772							0.11564669886917045	0.10867715675831846			0.010732486801344976	0.10867715675834688	0.10867715675834688	0.10867715675834688	0.10867715675831846	0.1086771567583753	0.10867715675831846	0.10867715675834688								0.09677568666973002	0.1003186369413811	0.10386158721300376	0.10563306234885772	0.10740453748468326	0.10988460267483902	0.11094748775633434	0.11449043802792858	0.11803338829960808	0.12511928884282497	0.13220518938611292											0.10867715675831846	0.10867715675831846	0.10867715675831846	0.10867715675831846	0.10867715675831846						0.10867715675831846	0.10867715675831846	0.10867715675831846	0.10867715675831846	0.10867715675831846						0.09000000000000341	-152.011460469702	0.09241489183295926	0.09241489183295926	0.09241489183295926	0.09241489183295926	0.09241489183295926	0.09000000000000341	0.09000000000000341	-166.98453608903748	-166.98453608903748	0.09000000000000341
7. AA16: h2o species (l)	AA16: h2o species (l)	aaa water 6	H2O	45	7	aaa water 6	45				0	2	0	1	0	0	0	0		0	0	0	18		-56.688	-	-237.18259200000003			-237.178	-237.1	-	-237.19	-	56.69	237.19096	-	-	-	-237.189	-237.14031609999998		-237.19	-		-285.83	-285.83	-	-68.315	-285.82996	-285.83	-285.83	-	-	68.317	285.838328	-285.83	-	-	-34.378	8.413	-237.14540086845156	-285.8345958868721	69.9495740065232	-163.3043602831478	-	-	-	-	-	1	0	-237.178	-237.178	T	0				AA16: h2o species (l)	-285.83	A		0.03827028417683209	0.02874524329197925	0.02874524329197925	-155.64479226578635	-155.64479226578635		-100	-155.64479226578635	-155.64479226578635	0	-157.2658669645064												0.03827028417683209	0.03827028417683209		0.03827028417683209	0.03827028417683209		-235.21984470903905	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	-235.21984470903905	-152.09139238316834	-152.09139238316834	-152.09139238316834	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	-237.178	0.03433294621262917	0.02874524329197925	0.02874524329197925	-155.64651708396696							7. AA16: h2o species (l)	-237.178	T	-189.8945740991785	-178.47855509410797	-167.06253608903745	-155.64651708396696	-1.0002458794767388	-144.2304980788964	-132.8144790738259	-121.39846006875538	-155.64651708396698	-144.23049807889646	-121.39846006875538	-132.81447907382596	-178.478555094108	-167.0625360890375	-155.64651708396698	-144.23049807889646	-132.81447907382596	-155.64479226578635	-149.0514832126487	-150.37114564226377	-157.2658669645064	-149.0514832126487	-150.37114564226377	-157.2658669645064	-157.2658669645064	0.03433294621262917	0.03433294621262917	0.03433294621262917	0.027633062348854764	0.027633062348854764	-157.2658669645064	0.03433294621262917	0.03433294621262917	0.03433294621262917	0.027633062348854764	0.027633062348854764	0.03571478540283124	0.02874524329197925	0.03571478540283124	0.02874524329197925	0.009525040884852842	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02531601871737621	0.026242836169956263	0.027169653622536316	0.027633062348854764	0.02809647107514479	0.02874524329197925	0.029023288527753266	0.02995010598033332	0.030876923432941794	0.032730558338016635	0.034584193243219374	0.02531601871737621	0.026242836169956263	0.027169653622536316	0.027633062348854764	0.02809647107514479	0.02874524329197925	0.029023288527753266	0.02995010598033332	0.030876923432941794	0.032730558338016635	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.02874524329197925	0.012000000000000455	-152.09139238316834	0.012482978366620046	0.012482978366620046	0.012482978366620046	0.012482978366620046	0.012482978366620046	0.012000000000000455	0.012000000000000455	-167.0625360890375	-167.0625360890375	0.012000000000000455	-153.2181581795009		0.3541073940351722	0	-153.57226557353607															1									-237.178
8. AA17: h2o species (l)	AA17: h2o species (l)	aaa water 7	H2O	46	8	aaa water 7	46				0	2	0	1	0	0	0	0		0	0	0	18		-56.688	-	-237.18259200000003			-237.178	-237.1	-	-237.19	-	56.69	237.19096	-	-	-	-237.189	-237.14031609999998		-237.19	-		-285.83	-285.83	-	-68.315	-285.82996	-285.83	-285.83	-	-	68.317	285.838328	-285.83	-	-	-34.378	8.413	-237.14540086845156	-285.8345958868721	69.9495740065232	-163.3043602831478	-	-	-	-	-	1	0	-237.18259200000003	-237.18259200000003	W	0				AA17: h2o species (l)	-285.82996	W		0.033491854527284204	0.02396681364243136	0.02396681364243136	-155.6493842657864	-155.6493842657864		-100	-155.64938426578638	-155.64938426578638	0	-157.27045896450642												0.033491854527284204	0.033491854527284204		0.033491854527284204	0.033491854527284204		-235.2246231386886	0.02396681364243136	0.02396681364243136	0.02396681364243136	0.02396681364243136	0.02396681364243136	0.02396681364243136	0.02396681364243136	-235.2246231386886	-152.0961708128179	-152.0961708128179	-152.0961708128179	0.02396681364243136	0.02396681364243136	0.02396681364243136	0.02396681364243136	0.02396681364243136	0.02396681364243136	0.02396681364243136	-237.18259200000003	0.029740946212626795	0.02396681364243136	0.02396681364243136	-155.65110908396696							8. AA17: h2o species (l)	-237.18259200000003	W	-189.89916609917853	-178.483147094108	-167.0671280890375	-155.65110908396696	-1.000215172604451	-144.23509007889646	-132.81907107382594	-121.40305206875541	-155.65110908396701	-144.2350900788965	-121.40305206875541	-132.81907107382597	-178.48314709410803	-167.0671280890375	-155.65110908396701	-144.2350900788965	-132.81907107382597	-155.6493842657864	-149.05630824971064	-150.37592407191332	-157.27045896450642	-149.05630824971064	-150.37592407191332	-157.27045896450642	-157.27045896450642	0.029740946212598374	0.029740946212598374	0.029740946212598374	0.02304106234882397	0.02304106234882397	-157.27045896450642	0.029740946212598374	0.029740946212598374	0.029740946212598374	0.02304106234882397	0.02304106234882397	0.03093635575328335	0.02396681364243136	0.03093635575328335	0.02396681364243136	0.009525040884852842	0.02396681364243136	0.02396681364243136	0.02396681364243136	0.02396681364243136	0.02396681364243136	0.02396681364243136	0.02396681364243136	0.02396681364243136	0.02396681364243136	0.02396681364243136	0.02396681364243136	0.02396681364243136	0.02396681364243136	0.02396681364243136	0.02111241382047524	0.021883873231843154	0.022655332643125803	0.02304106234882397	0.023426792054493717	0.02396681364243136	0.024198251465804788	0.02496971087714428	0.025741170288512194	0.02728408911104907	0.02882700793382753	0.02111241382047524	0.021883873231843154	0.022655332643125803	0.02304106234882397	0.023426792054493717	0.02396681364243136	0.024198251465804788	0.02496971087714428	0.025741170288512194	0.02728408911104907	0.02396681364243136	0.02396681364243136	0.02396681364243136	0.02396681364243136	0.02396681364243136	0.02396681364243136	0.02396681364243136	0.02396681364243136	0.02396681364243136	0.02396681364243136	0.02396681364243136	0.02396681364243136	0.02396681364243136	0.02396681364243136	0.02396681364243136	0.02396681364243136	0.02396681364243136	0.02396681364243136	0.02396681364243136	0.02396681364243136	0.007407999999969661	-152.0961708128179	0.007704548717072157	0.007704548717072157	0.007704548717072157	0.007704548717072157	0.007704548717072157	0.007407999999969661	0.007407999999969661	-167.0671280890375	-167.0671280890375	0.007407999999969661	-153.22293660915045		0.3541073940351722	0	-153.57704400318562															1									-237.18259200000003
9. AA18: h2o species (l)	AA18: h2o species (l)	aaa water 8	H2O	47	9	aaa water 8	47				0	2	0	1	0	0	0	0		0	0	0	18		-	-				-237.178	-237.1	-	-237.19	-	56.69	237.19096	-	-	-	-237.189	-237.14031609999998		-237.19	-		-285.83	-285.83	-	-68.315	-285.82996	-285.83	-285.83	-	-	68.317	285.838328	-285.83	-	-	-34.378	8.413	-237.14540086845156	-285.8345958868721	69.9495740065232	-163.3043602831478	-	69.95	69.95	-	-	1	0	-237.129	-237.129	Z	0				AA18: h2o species (l)	-285.83	Z		0.0892424458404264	0.07971740495557356	0.07971740495557356	-155.59579226578637	-155.59579226578637		-100	-155.59579226578634	-155.59579226578634	0	-157.21686696450638												0.0892424458404264	0.0892424458404264		0.0892424458404264	0.0892424458404264		-235.16887254737546	0.07971740495557356	0.07971740495557356	0.07971740495557356	0.07971740495557356	0.07971740495557356	0.07971740495557356	0.07971740495557356	-235.16887254737546	-152.04042022150475	-152.04042022150475	-152.04042022150475	0.07971740495557356	0.07971740495557356	0.07971740495557356	0.07971740495557356	0.07971740495557356	0.07971740495557356	0.07971740495557356	-237.129	0.08333294621266418	0.07971740495557356	0.07971740495557356	-155.59751708396692							9. AA18: h2o species (l)	-237.129	Z	-189.8455740991785	-178.42955509410797	-167.01353608903747	-155.59751708396692	-1.0005735467217787	-144.18149807889642	-132.7654790738259	-121.34946006875538	-155.59751708396698	-144.18149807889645	-121.34946006875538	-132.76547907382593	-178.429555094108	-167.01353608903747	-155.59751708396698	-144.18149807889645	-132.76547907382593	-155.59579226578637	-149.0000180105692	-150.32017348060018	-157.21686696450638	-149.0000180105692	-150.32017348060018	-157.21686696450638	-157.21686696450638	0.08333294621263576	0.08333294621263576	0.08333294621263576	0.07663306234886136	0.07663306234886136	-157.21686696450638	0.08333294621263576	0.08333294621263576	0.08333294621263576	0.07663306234886136	0.07663306234886136	0.08668694706642555	0.07971740495557356	0.08668694706642555	0.07971740495557356	0.009525040884852842	0.07971740495557356	0.07971740495557356	0.07971740495557356	0.07971740495557356	0.07971740495557356	0.07971740495557356	0.07971740495557356	0.07971740495557356	0.07971740495557356	0.07971740495557356	0.07971740495557356	0.07971740495557356	0.07971740495557356	0.07971740495557356	0.07020734858488709	0.07277763409047111	0.07534791959605514	0.07663306234886136	0.07791820510163916	0.07971740495557356	0.0804884906072516	0.08305877611280721	0.08562906161839123	0.09076963262953086	0.0959102036406847	0.07020734858488709	0.07277763409047111	0.07534791959605514	0.07663306234886136	0.07791820510163916	0.07971740495557356	0.0804884906072516	0.08305877611280721	0.08562906161839123	0.09076963262953086	0.07971740495557356	0.07971740495557356	0.07971740495557356	0.07971740495557356	0.07971740495557356	0.07971740495557356	0.07971740495557356	0.07971740495557356	0.07971740495557356	0.07971740495557356	0.07971740495557356	0.07971740495557356	0.07971740495557356	0.07971740495557356	0.07971740495557356	0.07971740495557356	0.07971740495557356	0.07971740495557356	0.07971740495557356	0.07971740495557356	0.06100000000000705	-152.04042022150475	0.06345514003021435	0.06345514003021435	0.06345514003021435	0.06345514003021435	0.06345514003021435	0.06100000000000705	0.06100000000000705	-167.01353608903747	-167.01353608903747	0.06100000000000705	-153.1671860178373		0.3541073940351722	0	-153.52129341187248															1									-237.129
10. AA19: h2o species (l)	AA19: h2o species (l)	aaa water 9	H2O	48	10	aaa water 9	48				0	2	0	1	0	0	0	0		0	0	0	18																																																1	0	-237.141	-237.141	US Geo	0				AA19: h2o species (l)	-285.83	US Geo		0.07675946747380635			-155.60779226578637	-155.59579226578637																		0.07675946747380635	0.07675946747380635		0.07675946747380635	0.07675946747380635		0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0												10. AA19: h2o species (l)	-237.141	US Geo																																									0.07675946747380635
11. AA20: h2o (l) average	AA20: h2o (l) average	aaaa water average	H2O	49	11	aaaa water average	49				0	2	0	1	0	0	0	0		0	0	0	18		-	-				-237.178	-237.1	-	-237.19	-	56.69	237.19096	-	-	-	-237.189	-237.14031609999998		-237.19	-		-285.83	-285.83	-	-68.315	-285.82996	-285.83	-285.83	-	-	68.317	285.838328	-285.83	-	-	-34.378	8.413	-237.14540086845156	-285.8345958868721	69.9495740065232	-163.3043602831478	-	-	-	-	-	1	0	-237.15865645555556	-237.15865645555556	average	0				AA20: h2o (l) average	-285.829995	average		0.05839217017191345	0.04886712928706061	0.03868822097936686	-155.6254487213419	-155.63494361578637		-100	-155.6254487213419	-155.63494361578634	0	-157.25601831450638												0.05839217017191345	0.05839217017191345		0.05839217017191345	0.05839217017191345		-235.19972282304397	0.04886712928706061	0.04886712928706061	0.04886712928706061	0.04886712928706061	0.04886712928706061	0.04886712928706061	0.04886712928706061	-235.19972282304397	-152.07127049717326	-152.07127049717326	-152.07127049717326	0.04886712928706061	0.04886712928706061	0.04886712928706061	0.04886712928706061	0.04886712928706061	0.04886712928706061	0.04886712928706061	-237.16815135	0.04418159621266682	0.03868822097936686	0.03868822097936686	-155.63666843396692							11. AA20: h2o (l) average	-237.16815135	average	-189.8847254491785	-178.46870644410797	-167.05268743903747	-155.63666843396692	-1.000375182601629	-144.22064942889642	-132.8046304238259	-121.38861141875537	-155.63666843396697	-144.22064942889645	-121.38861141875537	-132.80463042382593	-178.468706444108	-167.05268743903747	-155.63666843396697	-144.22064942889645	-132.80463042382593	-155.63494361578637	-149.04151665303942	-150.36120266457638	-157.25601831450638	-149.04151665303942	-150.36120266457638	-157.25601831450638	-157.25601831450638	0.0441815962126384	0.0441815962126384	0.0441815962126384	0.037481712348863994	0.037481712348863994	-157.25601831450638	0.0441815962126384	0.0441815962126384	0.0441815962126384	0.037481712348863994	0.037481712348863994	0.04565776309021885	0.03868822097936686	0.04565776309021885	0.03868822097936686	0.019703949192546588	0.03868822097936686	0.03868822097936686	0.03868822097936686	0.03868822097936686	0.03868822097936686	0.03868822097936686	0.03868822097936686	0.03868822097936686	0.03868822097936686	0.03868822097936686	0.03868822097936686	0.03868822097936686	0.03868822097936686	0.03868822097936686	0.034339274620435845	0.03559624971180142	0.036853224803166995	0.037481712348863994	0.03811019989453257	0.03899008245846858	0.039367174985898146	0.04062415007729214	0.04188112516865772	0.04439507535124676	0.046909025534077387	0.03496815270193565	0.03597357656070699	0.0369790004194499	0.037481712348863994	0.03798442427824966	0.03868822097936686	0.038989848137021	0.039995271995792336	0.041000695854563673	0.04301154357193582	0.03868822097936686	0.03868822097936686	0.03868822097936686	0.03868822097936686	0.03868822097936686	0.03868822097936686	0.03868822097936686	0.03868822097936686	0.03868822097936686	0.03868822097936686	0.03868822097936686	0.03868822097936686	0.03868822097936686	0.03868822097936686	0.03868822097936686	0.03868822097936686	0.03868822097936686	0.03868822097936686	0.03868822097936686	0.03868822097936686	0.021848650000009684	-152.08144940548095	0.022425956054007656	0.022425956054007656	0.022425956054007656	0.022425956054007656	0.022425956054007656	0.021848650000009684	0.021848650000009684	-167.05268743903747	-167.05268743903747	0.021848650000009684	-153.19803629350582		0.3541073940351722	0	-153.552143687541															1									-237.16815135
12. AA30	AA30			50	12		50																0																																																		-237.15865645555556	-237.15865645555556		0				AA30																																0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0		0	0							12. AA30			0	0	0	0		0	0	0			0																														0															0	0	0	0	0	0	0	0	0	0	0
13. AA31: H2O (s) ice (data not avalable_)	AA31: H2O (s) ice (data not avalable_)				13																		0																																																					0				AA31: H2O (s) ice (data not avalable_)																																0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0																																																							0
14. AA40	AA40			52	14		52																0																																																					0				AA40																																0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0		0	0							14. AA40			0	0	0	0		0	0	0			0																														0															0	0	0	0	0	0	0	0	0	0	0
15. AA41: h20 (g) (steam)	AA41: h20 (g) (steam)	aac water (steam) 1	H2O	53	15	aac water (steam) 1	53				0	2	0	1	0	0	0	0		0	0	0	18		-	-				-	-228.6	-	-	-228.572	-	-	-	-	-	-	-228.58187885		-	-		-	-241.826	-	-		-241.826	-	-	-241.826	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-228.58187885	-228.58187885	C	0				AA41: h20 (g) (steam)	-241.826	C		-10.603951640899304	-10.613476681784157	-10.613476681784153	-147.04867111578636	-147.04867111578636		-100	-147.04867111578636	-147.04867111578636	0	-165.79377432211217												-10.603951640899304	-10.603951640899304		-10.603951640899304	-10.603951640899304		-228.04882685	-10.613476681784128	-10.613476681784128	-10.613476681784128	-10.613476681784157	-10.6134766817841	-10.613476681784142	-10.613476681784128	-228.04882685	-144.92037452412933	-144.92037452412933	-144.92037452412933	7.199763102330991	-10.613476681784157	-10.613476681784157	-10.613476681784157	-10.613476681784157	-10.613476681784157	-10.613476681784157	-228.58187885	8.630454096212617	-10.613476681784157	-10.613476681784157	-147.05039593396697							15. AA41: h20 (g) (steam)	-228.58187885	C	-181.2984529491785	-169.882433944108	-158.46641493903746	-147.05039593396697	-0.9278889963297955	-135.63437692889642	-124.21835792382592	-112.8023389187554	-147.050395933967	-135.63437692889647	-112.8023389187554	-124.21835792382596	-169.88243394410802	-158.46641493903752	-147.050395933967	-135.63437692889647	-124.21835792382596	-147.04867111578636	-142.23674117634988	-143.20012778322473	-148.6697458145064	-142.23674117634988	-143.20012778322473	-148.6697458145064	-148.6697458145064	8.630454096212617	-8.493574411393158	-8.493574411393158	-8.500274295256933	-8.500274295256933	-148.6697458145064	8.630454096212617	-8.493574411393155	-8.493574411393155	-8.50027429525693	-8.50027429525693	-10.606507139673305	-10.613476681784157	-10.606507139673301	-10.613476681784153	0.00952504088482442	-10.613476681784128	-10.613476681784128	-10.613476681784128	-10.613476681784157	-10.6134766817841	-10.613476681784142	-10.613476681784128	-10.613476681784125	-10.613476681784125	-10.613476681784125	-10.613476681784153	-10.613476681784096	-10.613476681784139	-10.613476681784125	-4.097769323325306	-5.858771312097939	-7.619773300870634	-8.500274295256933	-9.380775289643264	-10.613476681784157	-11.141777278415926	-12.902779267188592	-14.663781255961226	-18.185785233506635	-21.70778921105192	-4.097769323325304	-5.858771312097936	-7.61977330087063	-8.50027429525693	-9.380775289643264	-10.613476681784153	-11.141777278415923	-12.902779267188588	-14.663781255961222	-18.185785233506635	-10.613476681784157	-10.613476681784157	-10.613476681784157	-10.613476681784157	-10.613476681784157	-10.613476681784153	-10.613476681784153	-10.613476681784153	-10.613476681784153	-10.613476681784153	-10.613476681784157	-10.613476681784157	-10.613476681784157	-10.613476681784157	-10.613476681784157	-10.613476681784153	-10.613476681784153	-10.613476681784153	-10.613476681784153	-10.613476681784153	-8.515907357605784	-144.92037452412933	7.1835008374056315	-10.629738946709512	-10.629738946709512	-10.629738946709512	-10.629738946709512	-8.515907357605784	-8.515907357605784	-158.46641493903752	-158.46641493903752	8.608121149999988	-146.04714032046184		0.3541073940351722	0	-146.401247714497																								-228.58187885																										0
16. AA42: h20 (g)	AA42: h20 (g)	water (steam) 2	H2O	54	16	water (steam) 2	54				0	2	0	1	0	0	0	0		0	0	0	18		-	-				-	-228.6	-	-	-	-	-	-	-	-	-	-228.58187885		-	-		-	-241.83	-	-		-241.826	-	-	-241.826	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-228.572	-228.572	M3	0				AA42: h20 (g)	-241.826	C		-10.593675184996236	-10.60320022588109	-10.603200225881086	-147.03879226578636	-147.03879226578636		-100	-147.03879226578636	-147.03879226578636	0	-165.78389547211216												-10.593675184996236	-10.593675184996236		-10.593675184996236	-10.593675184996236		-228.03855039409694	-10.60320022588106	-10.60320022588106	-10.60320022588106	-10.60320022588109	-10.603200225881032	-10.603200225881075	-10.60320022588106	-228.03855039409694	-144.91009806822626	-144.91009806822626	-144.91009806822626	7.210039558234058	-10.60320022588109	-10.60320022588109	-10.60320022588109	-10.60320022588109	-10.60320022588109	-10.60320022588109	-228.572	8.640332946212624	-10.60320022588109	-10.60320022588109	-147.04051708396696							16. AA42: h20 (g)	-228.572	M3	-181.2885740991785	-169.87255509410798	-158.45653608903746	-147.04051708396696	-0.927954040185082	-135.6244980788964	-124.20847907382591	-112.79246006875539	-147.040517083967	-135.62449807889647	-112.79246006875539	-124.20847907382596	-169.872555094108	-158.4565360890375	-147.040517083967	-135.62449807889647	-124.20847907382596	-147.03879226578636	-142.22636531897103	-143.18985132732166	-148.6598669645064	-142.22636531897103	-143.18985132732166	-148.6598669645064	-148.6598669645064	8.640332946212624	-8.483695561393152	-8.483695561393152	-8.490395445256926	-8.490395445256926	-148.6598669645064	8.640332946212624	-8.483695561393148	-8.483695561393148	-8.490395445256922	-8.490395445256922	-10.596230683770237	-10.60320022588109	-10.596230683770234	-10.603200225881086	0.00952504088482442	-10.60320022588106	-10.60320022588106	-10.60320022588106	-10.60320022588109	-10.603200225881032	-10.603200225881075	-10.60320022588106	-10.603200225881057	-10.603200225881057	-10.603200225881057	-10.603200225881086	-10.603200225881029	-10.603200225881071	-10.603200225881057	-4.088718818956689	-5.8493894694767725	-7.610060119996916	-8.490395445256926	-9.370730770516968	-10.60320022588109	-11.13140142103708	-12.892072071557166	-14.652742722077278	-18.17408402311753	-21.695425324157714	-4.088718818956687	-5.849389469476769	-7.610060119996913	-8.490395445256922	-9.370730770516968	-10.603200225881086	-11.131401421037076	-12.892072071557163	-14.652742722077274	-18.17408402311753	-10.60320022588109	-10.60320022588109	-10.60320022588109	-10.60320022588109	-10.60320022588109	-10.603200225881086	-10.603200225881086	-10.603200225881086	-10.603200225881086	-10.603200225881086	-10.60320022588109	-10.60320022588109	-10.60320022588109	-10.60320022588109	-10.60320022588109	-10.603200225881086	-10.603200225881086	-10.603200225881086	-10.603200225881086	-10.603200225881086	-8.506028507605777	-144.91009806822626	7.193777293308699	-10.619462490806445	-10.619462490806445	-10.619462490806445	-10.619462490806445	-8.506028507605777	-8.506028507605777	-228.572	-228.572	-228.572																																																							0
17. AA43: h2O(g) m(ideal gas)	AA43: h2O(g) m(ideal gas)	water (steam) 3 (ideal gas)	H2O	55	17	water (steam) 3 (ideal gas)	55				0	2	0	1	0	0	0	0		0	0	0	18																																																0.001	-17.813239784115144	-228.569	-228.569	US Geo	0				AA43: h2O(g) m(ideal gas)	-241.841	US Geo		-10.589950717446293																						-10.589950717446293	-10.589950717446293		-10.589950717446293	-10.589950717446293		-228.03482592654703	-10.599475758331145	-10.599475758331145	-10.599475758331145	-10.599475758331145	-10.599475758331145	-10.59947575833116	-10.599475758331145	-228.03482592654703	-144.90637360067632	-144.90637360067632	-144.90637360067632	7.213764025784002	-10.599475758331145	-10.599475758331145	-10.599475758331145	-10.599475758331145	-10.599475758331145	-10.599475758331145												17. AA43: h2O(g) m(ideal gas)	-228.569	US Geo	-181.2855740991785	-169.86955509410797	-158.45353608903747	-147.03751708396692	-0.9279779002837839	-135.62149807889642	-124.2054790738259	-112.78946006875537			-112.78946006875537																														-10.589950717446293															-4.087228126352297	-5.84729505391412	-7.607361981476004	-8.487395445256912	-9.367428909037852	-10.599475758331145	-11.127495836599703	-12.887562764161558	-14.647629691723381	-18.167763546847198	-21.68789740197089
18. AA50	AA50			56	18		56																0																																																					0				AA50																													0	0		0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0		0	0							18. AA50			0	0	0	0		0	0	0			0																														0															0	0	0	0	0	0	0	0	0	0	0
19. AA51: d2o	AA51: d2o	d2o	D2O	57	19	d2o	57				0	2	0	1	0	0	0	0		0	0	0	18		-	-				-	-	-	-	-	-	-	-	-	-234.550856	-	-		-	-		-	-	-	-		-	-	-	-249.203224	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	1	0	-234.550856	-234.550856	J	0				AA51: d2o	-249.203224	J		1.2969903901636997	1.2874653492788468	-16.525774434836297	-153.01764826578636	-153.01764826578636		-100	-153.01764826578636	-153.01764826578636	0	-171.76275147211217												1.2969903901636997	1.2969903901636997		1.2969903901636997	1.2969903901636997		-233.96112460305218	1.2874653492788468	1.2874653492788468	1.2874653492788468	1.2874653492788468	1.2874653492788468	1.2874653492788326	1.2874653492788468	-233.96112460305218	-150.83267227718147	-150.83267227718147	-150.83267227718147	1.2874653492788468	-16.5257744348363	-16.5257744348363	-16.5257744348363	-16.5257744348363	-16.5257744348363	-16.5257744348363	-234.550856	2.661476946212616	-16.5257744348363	-16.5257744348363	-153.01937308396697							19. AA51: d2o	-234.550856	J	-187.2674300991785	-175.851411094108	-164.43539208903746	-153.01937308396697	-1.0084759881315943	-141.60335407889642	-130.18733507382592	-118.7713160687554	-153.019373083967	-141.60335407889647	-118.7713160687554	-130.18733507382598	-175.85141109410802	-164.43539208903752	-153.019373083967	-141.60335407889647	-130.18733507382598	-153.01764826578636	-148.13486908016506	-149.1124255362769	-154.6387229645064	-148.13486908016506	-149.1124255362769	-154.6387229645064	-154.6387229645064	2.661476946212616	-14.462551561393159	-14.462551561393159	-14.469251445256933	-14.469251445256933	-154.6387229645064	2.661476946212616	-14.462551561393155	-14.462551561393155	-14.46925144525693	-14.46925144525693	-16.51880489272545	-16.5257744348363	-16.518804892725445	-16.525774434836297	17.822764825	-16.5257744348363	-16.5257744348363	-16.5257744348363	-16.5257744348363	-16.5257744348363	-16.525774434836315	-16.5257744348363	-16.525774434836297	-16.525774434836297	-16.525774434836297	-16.525774434836297	-16.525774434836297	-16.52577443483631	-16.525774434836297	-10.18482855029998	-11.898597708282761	-13.612366866265575	-14.469251445256933	-15.326136024248324	-16.5257744348363	-17.039905182231106	-18.75367434021389	-20.4674434981967	-23.89498181416235	-27.322520130127874	-10.184828550299978	-11.898597708282757	-13.612366866265571	-14.46925144525693	-15.326136024248324	-16.525774434836297	-17.039905182231102	-18.753674340213887	-20.467443498196698	-23.89498181416235	-16.5257744348363	-16.5257744348363	-16.5257744348363	-16.5257744348363	-16.5257744348363	-16.525774434836297	-16.525774434836297	-16.525774434836297	-16.525774434836297	-16.525774434836297	-16.5257744348363	-16.5257744348363	-16.5257744348363	-16.5257744348363	-16.5257744348363	-16.525774434836297	-16.525774434836297	-16.525774434836297	-16.525774434836297	-16.525774434836297	-14.484884507605784	-150.83267227718147	1.2712030843534876	-16.542036699761656	-16.542036699761656	-16.542036699761656	-16.542036699761656	-14.484884507605784	-14.484884507605784	-164.43539208903752	-164.43539208903752	2.6391439999999875	-151.95943807351404		0.3541073940351722	0	-152.3135454675492																																																		0
20. ACETALDEHYDE	ACETALDEHYDE			58	20		58																0																																																					0				ACETALDEHYDE																																0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0		0	0							20. ACETALDEHYDE			0	0	0	0		0	0	0			0																														0															0	0	0	0	0	0	0	0	0	0	0
21. acetaldehyde-species (aq)	acetaldehyde-species (aq)	acetaldehyde-species (aq) 1	C2H4O	59	21	acetaldehyde-species (aq) 1	59				2	4	0	1	0	0	0	0		2	10	10	44.019999999999996	-140.1	-33.24	-	-139.07616000000002			-139.9	-	-	-	-	-33.71	-141.04264	-	-	-	-	-		-139	-		-	-	-84.1	-50.75	-212.33800000000002	-	-	-	-	-	-	-212.23	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-139	-139	A	0				acetaldehyde-species (aq)	-212.23	A		164.5207030171113	164.51117797622643	164.51117797622643	24.066415468427266	24.066415468427266	24.06	-0.026657349266179242	24.066415468427284	24.066415468427284	0	3.7002375633814495												164.5207030171113	164.5207030171113		164.5207030171113	371.54070780125977		-136.05262451786012	183.11400718570553	242.74411154751306	304.27869513725113	371.5096887355413	442.2141585827401	513.9526928309241	588.9733211544178	-136.05262451786012	30.20428013388127	30.20428013388127	30.20428013388127	182.3244177603416	164.51117797622643	164.51117797622643	164.51117797622643	371.5096887355413	371.5096887355413	371.5096887355413	-139	179.7438158622457	164.51117797622643	164.51117797622643	24.062965832066112	1.000123268165674	22.9	-0.001196403177101119	-0.4691351315003017	-0.4679387283232006	22.5	21. acetaldehyde-species (aq)	-139	A	-44.433148198357	-21.60111018821597	1.2309278219250643	24.062965832066112	5.837091660491507	46.89500384220716	69.72704185234818	92.55907986248923	24.062965832066027	46.895003842207075	92.55907986248923	69.7270418523481	-21.601110188216026	1.2309278219250075	24.062965832066027	46.895003842207075	69.7270418523481	24.066415468427266	36.04186469997509	33.64477361569044	20.82426607098722	36.04186469997509	33.64477361569044	20.82426607098722	20.82426607098722	178.12446598170624	161.00043747410047	161.00043747410047	160.9937375902367	160.9937375902367	20.82426607098722	178.12446598170624	161.00043747410047	161.00043747410047	160.9937375902367	160.9937375902367	164.5181475183373	164.51117797622643	164.5181475183373	164.51117797622643	35.63600460911516	128.88469840799613	140.76019159740625	152.63568478681634	164.51117797622643	176.38667116563656	188.26216435504662	200.13765754445674	128.88469840799613	140.76019159740625	152.63568478681634	164.51117797622643	176.38667116563656	188.26216435504662	200.13765754445674	153.6657367860914	156.59693710774954	159.5281374294076	160.9937375902367	162.4593377510658	164.51117797622643	165.39053807272387	168.321738394382	171.25293871604012	177.11533935935626	182.97774000267256	153.6657367860914	156.59693710774954	159.5281374294076	160.9937375902367	162.4593377510658	164.51117797622643	165.39053807272387	168.321738394382	171.25293871604012	177.11533935935626	164.51117797622643	164.51117797622643	164.51117797622643	164.51117797622643	164.51117797622643	164.51117797622643	164.51117797622643	164.51117797622643	164.51117797622643	164.51117797622643	164.51117797622643	164.51117797622643	164.51117797622643	164.51117797622643	164.51117797622643	164.51117797622643	164.51117797622643	164.51117797622643	164.51117797622643	164.51117797622643	160.97810452788784	30.20428013388127	182.30815549541623	164.49491571130108	164.49491571130108	164.49491571130108	164.49491571130108	160.97810452788784	160.97810452788784	1.2309278219250075	1.2309278219250075	179.721482916033	27.950748541216207	-11.92	0.7082147880703444	0	27.242533753145864															0.001									-139																										0
22. acetaldehyde-species (aq)	acetaldehyde-species (aq)	acetaldehyde-species (aq) 2	C2H4O	60	22	acetaldehyde-species (aq) 2	60				2	4	0	1	0	0	0	0		2	10	10	44.019999999999996		-33.24	-	-139.07616000000002			-139.9	-	-	-	-	-33.71	-141.04264	-	-	-	-	-		-139	-		-	-	-84.1	-50.75	-212.33800000000002	-	-	-	-	-	-	-212.23	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-139.9	-139.9	T	-139.7456	-33.4	-0.15440000000000964		acetaldehyde-species (aq)	-212.23	A		163.58447963961672	163.57495459873186	163.57495459873186	23.16641546842726	23.16641546842726		-100	23.166415468427278	23.166415468427278	0	2.800237563381444												163.58447963961672	163.58447963961672		163.58447963961672	370.6044844237652		-136.9888478953547	182.17778380821096	241.8078881700185	303.34247175975656	370.57346535804675	441.2779352052455	513.0164694534295	588.0370977769232	-136.9888478953547	29.2680567563867	29.2680567563867	29.2680567563867	181.38819438284702	163.57495459873186	163.57495459873186	163.57495459873186	370.57346535804675	370.57346535804675	370.57346535804675	-139.9	178.8438158622457	163.57495459873186	163.57495459873186	23.162965832066106							22. acetaldehyde-species (aq)	-139.9	T	-45.33314819835701	-22.501110188215975	0.33092782192505865	23.162965832066106	6.062328754686299	45.995003842207154	68.82704185234817	91.65907986248922	23.16296583206602	45.99500384220707	91.65907986248922	68.82704185234809	-22.501110188216032	0.3309278219250018	23.16296583206602	45.99500384220707	68.82704185234809	23.16641546842726	35.096585478106874	32.70855023819587	19.924266070987215	35.096585478106874	32.70855023819587	19.924266070987215	19.924266070987215	177.22446598170623	160.10043747410046	160.10043747410046	160.09373759023669	160.09373759023669	19.924266070987215	177.22446598170623	160.10043747410046	160.10043747410046	160.09373759023669	160.09373759023669	163.58192414084272	163.57495459873186	163.58192414084272	163.57495459873186	35.63600460911516	127.94847503050156	139.82396821991168	151.69946140932177	163.57495459873186	175.450447788142	187.32594097755205	199.20143416696217	127.94847503050157	139.82396821991168	151.69946140932177	163.57495459873186	175.450447788142	187.32594097755205	199.20143416696217	152.8412021558717	155.74221632961772	158.64323050336367	160.09373759023669	161.5442446771097	163.57495459873186	164.44525885085565	167.34627302460166	170.24728719834766	176.0493155458396	181.85134389333163	152.8412021558717	155.74221632961772	158.64323050336367	160.09373759023669	161.5442446771097	163.57495459873186	164.44525885085565	167.3462730246017	170.24728719834766	176.0493155458396	163.57495459873186	163.57495459873186	163.57495459873186	163.57495459873186	163.57495459873186	163.57495459873186	163.57495459873186	163.57495459873186	163.57495459873186	163.57495459873186	163.57495459873186	163.57495459873186	163.57495459873186	163.57495459873186	163.57495459873186	163.57495459873186	163.57495459873186	163.57495459873186	163.57495459873186	163.57495459873186	160.07810452788783	29.2680567563867	181.37193211792166	163.5586923338065	163.5586923338065	163.5586923338065	163.5586923338065	160.07810452788783	160.07810452788783	0.3309278219250018	0.3309278219250018	178.821482916033	27.014525163721636		0.7082147880703444	0	26.306310375651293															0.001									-139.9																										0
23. acetaldehyde-species (aq)	acetaldehyde-species (aq)	acetaldehyde-species (aq) 3	C2H4O	61	23	acetaldehyde-species (aq) 3	61				2	4	0	1	0	0	0	0		2	10	10	44.019999999999996		-33.24	-	-139.07616000000002			-139.9	-	-	-	-	-33.71	-141.04264	-	-	-	-	-		-139	-		-	-	-84.1	-50.75	-212.33800000000002	-	-	-	-	-	-	-212.23	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-139.07616000000002	-139.07616000000002	W	0				acetaldehyde-species (aq)	-212.23	W		164.4414777144113	164.43195267352644	164.4362994788258	23.99025546842725	23.99025546842725		-100	23.990255468427268	23.990255468427268	0	3.6240775633814337												164.4414777144113	164.4414777144113		164.4414777144113	371.4614824985598		-136.13184982056012	183.03478188300556	242.66488624481306	304.1994698345511	371.4304634328413	442.1349332800401	513.8734675282242	588.8940958517178	-136.13184982056012	30.125054831181274	30.125054831181274	30.125054831181274	182.2451924576416	164.43195267352644	164.43195267352644	164.43195267352644	371.4304634328413	371.4304634328413	371.4304634328413	-139.07616000000002	179.66765586224568	164.4362994788258	164.4362994788258	23.986805832066096							23. acetaldehyde-species (aq)	-139.07616000000002	W	-44.50930819835702	-21.677270188215985	1.1547678219250486	23.986805832066096	5.855497095598375	46.818843842207144	69.65088185234816	92.48291986248921	23.98680583206601	46.81884384220706	92.48291986248921	69.65088185234808	-21.677270188216042	1.1547678219249917	23.98680583206601	46.81884384220706	69.65088185234808	23.99025546842725	35.96730657822428	33.56989511828979	20.748106070987205	35.96730657822428	33.56989511828979	20.748106070987205	20.748106070987205	178.04830598170622	160.92427747410045	160.92427747410045	160.91757759023668	160.91757759023668	20.748106070987205	178.04830598170622	160.92427747410045	160.92427747410045	160.91757759023668	160.91757759023668	164.44326902093664	164.4362994788258	164.44326902093664	164.4362994788258	35.631657803815784	128.8098199105955	140.6853131000056	152.5608062894157	164.4362994788258	176.3117926682359	188.18728585764597	200.0627790470561	128.8098199105955	140.6853131000056	152.5608062894157	164.4362994788258	176.3117926682359	188.18728585764597	200.0627790470561	153.595962833383	156.5246087361245	159.4532546388659	160.91757759023668	162.38190054160745	164.43195267352644	165.31054644434886	168.23919234709035	171.16783824983182	177.02513005531466	182.88242186079762	153.58690698900935	156.51917522950032	159.45144346999118	160.91757759023668	162.38371171048217	164.4362994788258	165.31597995097306	168.248248191464	171.1805164319549	177.04505291293668	164.4362994788258	164.4362994788258	164.4362994788258	164.4362994788258	164.4362994788258	164.4362994788258	164.4362994788258	164.4362994788258	164.4362994788258	164.4362994788258	164.4362994788258	164.4362994788258	164.4362994788258	164.4362994788258	164.4362994788258	164.4362994788258	164.4362994788258	164.4362994788258	164.4362994788258	164.4362994788258	160.90194452788782	30.129401636480623	182.23327699801558	164.42003721390043	164.42003721390043	164.42003721390043	164.42003721390043	160.90194452788782	160.90194452788782	1.1547678219249917	1.1547678219249917	179.645322916033	27.87152323851621		0.7082147880703444	0	27.163308450445868															0.001									-139.07616000000002																										0
24. acetaldehyde-species (aq)	acetaldehyde-species (aq)	acetaldehyde-species (aq) 4	C2H4O	62	24	acetaldehyde-species (aq) 4	62				2	4	0	1	0	0	0	0		2	10	10	44.019999999999996		-33.24	-	-139.07616000000002			-139.9	-	-	-	-	-33.71	-141.04264	-	-	-	-	-		-139	-		-	-	-84.1	-50.75	-212.33800000000002	-	-	-	-	-	-	-212.23	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-141.04264	-141.04264	B	0				acetaldehyde-species (aq)	-212.23	A		162.39585043954963	162.38632539866478	162.38632539866478	22.02377546842726	22.02377546842726		-100	22.023775468427278	22.023775468427278	0	1.6575975633814437												162.39585043954963	162.39585043954963		162.39585043954963	369.41585522369814		-138.17747709542178	180.9891546081439	240.6192589699514	302.15384255968945	369.38483615797963	440.08930600517846	511.82784025336247	586.8484685768561	-138.17747709542178	28.079427556319615	28.079427556319615	28.079427556319615	180.19956518277993	162.38632539866478	162.38632539866478	162.38632539866478	369.38483615797963	369.38483615797963	369.38483615797963	-141.04264	177.7011758622457	162.38632539866478	162.38632539866478	22.020325832066106							24. acetaldehyde-species (aq)	-141.04264	B	-46.47578819835701	-23.643750188215975	-0.8117121780749414	22.020325832066106	6.374815962217417	44.852363842207154	67.68440185234817	90.51643986248922	22.02032583206602	44.85236384220707	90.51643986248922	67.68440185234809	-23.643750188216032	-0.8117121780749983	22.02032583206602	44.85236384220707	67.68440185234809	22.02377546842726	33.89645897802305	31.519921038128786	18.781626070987215	33.89645897802305	31.519921038128786	18.781626070987215	18.781626070987215	176.08182598170623	158.95779747410046	158.95779747410046	158.95109759023669	158.95109759023669	18.781626070987215	176.08182598170623	158.95779747410046	158.95779747410046	158.95109759023669	158.95109759023669	162.39329494077563	162.38632539866478	162.39329494077563	162.38632539866478	35.63600460911513	126.7598458304345	138.6353390198446	150.5108322092547	162.38632539866478	174.2618185880749	186.13731177748497	198.0128049668951	126.75984583043451	138.6353390198446	150.5108322092547	162.38632539866478	174.2618185880749	186.13731177748497	198.0128049668951	151.7943729893448	154.65706282970157	157.51975267005827	158.95109759023669	160.3824425104151	162.38632539866478	163.24513235077183	166.1078221911286	168.97051203148536	174.69589171219877	180.42127139291236	151.7943729893448	154.65706282970157	157.51975267005827	158.95109759023669	160.3824425104151	162.38632539866478	163.24513235077183	166.1078221911286	168.97051203148536	174.69589171219877	162.38632539866478	162.38632539866478	162.38632539866478	162.38632539866478	162.38632539866478	162.38632539866478	162.38632539866478	162.38632539866478	162.38632539866478	162.38632539866478	162.38632539866478	162.38632539866478	162.38632539866478	162.38632539866478	162.38632539866478	162.38632539866478	162.38632539866478	162.38632539866478	162.38632539866478	162.38632539866478	158.93546452788783	28.079427556319615	180.18330291785458	162.37006313373942	162.37006313373942	162.37006313373942	162.37006313373942	158.93546452788783	158.93546452788783	-0.8117121780749983	-0.8117121780749983	177.678842916033																																																							0
25. acetaldehyde-species (aq)	acetaldehyde-species (aq)	acetaldehyde-species (aq) 5	C2H4O	63	25	acetaldehyde-species (aq) 5	63				2	4	0	1	0	0	0	0		2	10	10	44.019999999999996	-140.1																																															0.001	-17.813239784115144	-140.1	-140.1	E	0				acetaldehyde-species (aq)	-212.23	A		163.3764300001735	163.36690495928866	59.8285066139227	22.96641546842727	-233.38358453157272		-100	22.96641546842729	-233.3835845315727	0	-253.74976243661854	163.3764300001735	0	1	1								163.3764300001735	163.3764300001735		163.3764300001735	370.39643478432197		-137.1968975347979	181.9697341687678	241.59983853057528	303.1344221203134	370.3654157186036	441.06988556580234	512.8084198139863	587.82904813748	-137.1968975347979	29.060007116943495	29.060007116943495	29.060007116943495	181.18014474340382	163.36690495928866	163.36690495928866	163.36690495928866	370.3654157186036	370.3654157186036	370.3654157186036	-140.1	178.6438158622457			22.962965832066118						22.5	25. acetaldehyde-species (aq)	-140.1	E	-45.533148198357	-22.701110188215964	0.13092782192507002	22.962965832066118	6.114779127181828	45.795003842207166	68.62704185234819	91.45907986248923			91.45907986248923																														163.3764300001735															170.45354493635134	166.22962199790553	162.0056990594596	159.8937375902367	157.7817761210138	154.82503006410167	153.55785318256792	149.3339302441221	145.11000730567622	136.6621614287844	128.21431555189272
26. acetaldehyde-species (g)	acetaldehyde-species (g)	acetaldehyde-species (g)	C2H4O	64	26	acetaldehyde-species (g)	67				2	4	0	1	0	0	0	0		2	10	10	44.019999999999996		-31.78	-	-132.96752			-128.91	-133	-	-	-	-31.96	-133.72064	-	-	-	-	-		-	-		-	-166.2	-	-39.68	-166.02112	-	-	-	-	-39.76	-166.35584	-	-39.73	-166.23032	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-132.96752	-132.96752	W	0				acetaldehyde-species (g)	-166.02112	W		168.93615534647566	168.9266303055908	168.9266303055908	30.09889546842726	30.09889546842726		-100	30.098895468427276	30.098895468427276	0	9.732717563381442												168.93615534647566	168.93615534647566		168.93615534647566	375.95616013062414		-131.63717218849575	187.5294595150699	247.15956387687743	308.6941474666155	375.9251410649057	446.62961091210445	518.3681451602885	593.3887734837822	-131.63717218849575	34.61973246324564	34.61973246324564	34.61973246324564	186.73987008970596	168.9266303055908	168.9266303055908	168.9266303055908	375.9251410649057	375.9251410649057	375.9251410649057	-132.96752	185.7762958622457	168.9266303055908	168.9266303055908	30.095445832066105							26. acetaldehyde-species (g)	-132.96752	W	-38.40066819835701	-15.568630188215977	7.263407821925057	30.095445832066105	4.613346161713196	52.92748384220715	75.75952185234817	98.59155986248922	30.09544583206602	52.92748384220707	98.59155986248922	75.75952185234809	-15.568630188216034	7.263407821925	30.09544583206602	52.92748384220707	75.75952185234809	30.09889546842726	40.053060111680594	38.06022594505481	26.856746070987214	40.053060111680594	38.06022594505481	26.856746070987214	26.856746070987214	184.15694598170623	167.03291747410046	167.03291747410046	167.02621759023668	167.02621759023668	26.856746070987214	184.15694598170623	167.03291747410046	167.03291747410046	167.02621759023668	167.02621759023668	168.93359984770166	168.9266303055908	168.93359984770166	168.9266303055908	35.63600460911516	133.3001507373605	145.17564392677062	157.0511371161807	168.9266303055908	180.80212349500093	192.677616684411	204.5531098738211	133.3001507373605	145.17564392677062	157.0511371161807	168.9266303055908	180.80212349500093	192.677616684411	204.5531098738211	163.06702443324883	164.65070169604402	166.2343789588391	167.02621759023668	167.81805622163427	168.9266303055908	169.40173348442937	170.98541074722453	172.56908801001967	175.73644253560985	178.90379706120015	163.06702443324883	164.65070169604402	166.2343789588391	167.02621759023668	167.81805622163427	168.9266303055908	169.40173348442937	170.98541074722453	172.56908801001967	175.73644253560985	168.9266303055908	168.9266303055908	168.9266303055908	168.9266303055908	168.9266303055908	168.9266303055908	168.9266303055908	168.9266303055908	168.9266303055908	168.9266303055908	168.9266303055908	168.9266303055908	168.9266303055908	168.9266303055908	168.9266303055908	168.9266303055908	168.9266303055908	168.9266303055908	168.9266303055908	168.9266303055908	167.01058452788783	34.61973246324564	186.7236078247806	168.91036804066545	168.91036804066545	168.91036804066545	168.91036804066545	167.01058452788783	167.01058452788783	7.263407821925	7.263407821925	185.753962916033	32.36620087058058		0.7082147880703444	0	31.657986082510234																								-132.96752
27. acetaldehyde-species (g2)	acetaldehyde-species (g2)	acetaldehyde-species (g2)	C2H4O	65	27	acetaldehyde-species (g2)	68				2	4	0	1	0	0	0	0		2	10	10	44.019999999999996		-	-128.86				-	-	-	-	-	-	-	-	-	-	-	-		-	-		-	-	-166.19	-		-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-128.86	-128.86	Z	0				acetaldehyde-species (g2)	-166.19	Z		173.2157927370509	173.20626769616604	169.10768979913433	34.20641546842725	30.266415468427255		-100	34.206415468427274	30.266415468427272	0	9.900237563381438												173.2157927370509	173.2157927370509		173.2157927370509	380.2357975211994		-127.35753479792052	191.80909690564516	251.43920126745266	312.9737848571907	380.2047784554809	450.9092483026797	522.6477825508637	597.6684108743574	-127.35753479792052	38.89936985382087	38.89936985382087	38.89936985382087	191.0195074802812	173.20626769616604	173.20626769616604	173.20626769616604	380.2047784554809	380.2047784554809	380.2047784554809	-128.86	189.88381586224568	169.10768979913433	169.10768979913433	34.2029658320661							27. acetaldehyde-species (g2)	-128.86	Z	-34.29314819835702	-11.461110188215983	11.37092782192505	34.2029658320661	4.064350079683936	57.035003842207146	79.86704185234817	102.69907986248921	30.262965832066016	53.09500384220706	102.69907986248921	75.92704185234808	-15.401110188216037	7.430927821924996	30.262965832066016	53.09500384220706	75.92704185234808	30.266415468427255	40.23750447860999	38.24128543859834	27.02426607098721	40.23750447860999	38.24128543859834	27.02426607098721	27.02426607098721	184.32446598170623	167.20043747410045	167.20043747410045	167.19373759023668	167.19373759023668	27.02426607098721	184.32446598170623	167.20043747410045	167.20043747410045	167.19373759023668	167.19373759023668	169.1146593412452	169.10768979913433	169.1146593412452	169.10768979913433	39.734582506146836	133.48121023090405	145.35670342031415	157.23219660972424	169.10768979913433	180.98318298854446	192.85867617795452	204.73416936736464	133.48121023090405	145.35670342031415	157.23219660972424	169.10768979913433	180.98318298854446	192.85867617795452	204.73416936736464	166.81596653621716	168.54307495782498	170.27018337943275	171.13373759023668	171.9972918010406	173.20626769616604	173.7244002226484	175.45150864425625	177.17861706586402	180.63283390907955	184.0870507522952	163.2063371550332	164.80129732911462	166.39625750319598	167.19373759023668	167.99121767727738	169.10768979913433	169.58617785135877	171.1811380254402	172.77609819952158	175.96601854768429	169.10768979913433	169.10768979913433	169.10768979913433	169.10768979913433	169.10768979913433	169.10768979913433	169.10768979913433	169.10768979913433	169.10768979913433	169.10768979913433	169.10768979913433	169.10768979913433	169.10768979913433	169.10768979913433	169.10768979913433	169.10768979913433	169.10768979913433	169.10768979913433	169.10768979913433	169.10768979913433	167.17810452788783	34.80079195678917	186.90466731832413	169.09142753420898	169.09142753420898	169.09142753420898	169.09142753420898	167.17810452788783	167.17810452788783	7.430927821924996	7.430927821924996	185.921482916033	36.64583826115581		0.7082147880703444	0	35.937623473085466																								-128.86
28. acetaldehyde-species (l2)	acetaldehyde-species (l2)	acetaldehyde-species (l2)	C2H4O	66	28	acetaldehyde-species (l2)	65				2	4	0	1	0	0	0	0		2	10	10	44.019999999999996		£	-128.12				-	-127.6	-	-	-	-	-	-	-	-	-	-		-	-		-	-192.2	-192.3	£		-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	1	0	-128.12	-128.12	Z	0				acetaldehyde-species (l2)	-192.3	Z		192.84969661642012	192.84017157553527	192.84017157553527	34.94641546842726	34.94641546842726		-100	34.94641546842728	34.94641546842728	0	31.704266070987217												192.84969661642012	192.84969661642012		192.84969661642012	399.8697014005686		-125.53687070266645	211.4430007850144	271.0731051468219	332.60768873655996	399.83868233485015	470.54315218204897	542.281686430233	617.3023147537266	-125.53687070266645	40.720033949074946	40.720033949074946	40.720033949074946	192.84017157553527	192.84017157553527	192.84017157553527	192.84017157553527	399.83868233485015	399.83868233485015	399.83868233485015	-128.12	190.6238158622457	192.84017157553527	192.84017157553527	34.94296583206611							28. acetaldehyde-species (l2)	-128.12	Z	-33.55314819835701	-10.721110188215974	12.11092782192506	34.94296583206611	4.5189847806063375	57.775003842207155	80.60704185234817	103.43907986248922	34.94296583206602	57.77500384220707	103.43907986248922	80.60704185234809	-10.72111018821603	12.110927821925003	34.94296583206602	57.77500384220707	80.60704185234809	34.94641546842726	46.4665569689672	44.160527430884116	31.704266070987217	46.4665569689672	44.160527430884116	31.704266070987217	31.704266070987217	189.00446598170623	189.00446598170623	189.00446598170623	188.99776609784246	188.99776609784246	31.704266070987217	189.00446598170623	189.00446598170623	189.00446598170623	188.99776609784246	188.99776609784246	192.84714111764612	192.84017157553527	192.84714111764612	192.84017157553527	35.63600460911513	157.21369200730499	169.08918519671508	180.96467838612517	192.84017157553527	204.7156647649454	216.59115795435545	228.46665114376557	157.21369200730499	169.08918519671508	180.96467838612517	192.84017157553527	204.7156647649454	216.59115795435545	228.46665114376557	180.99275468598245	184.19475925072646	187.39676381547045	188.99776609784246	190.5987683802145	192.84017157553527	193.80077294495845	197.0027775097025	200.2047820744465	206.60879120393443	213.0128003334225	180.99275468598245	184.19475925072646	187.39676381547045	188.99776609784246	190.5987683802145	192.84017157553527	193.80077294495845	197.0027775097025	200.2047820744465	206.60879120393443	192.84017157553527	192.84017157553527	192.84017157553527	192.84017157553527	192.84017157553527	192.84017157553527	192.84017157553527	192.84017157553527	192.84017157553527	192.84017157553527	192.84017157553527	192.84017157553527	192.84017157553527	192.84017157553527	192.84017157553527	192.84017157553527	192.84017157553527	192.84017157553527	192.84017157553527	192.84017157553527	188.9821330354936	40.720033949074946	192.8239093106099	192.8239093106099	192.8239093106099	192.8239093106099	192.8239093106099	188.9821330354936	188.9821330354936	12.110927821925003	12.110927821925003	190.601482916033	38.46650235640988		0.7082147880703444	0	37.75828756833954																								-128.12
29. ACETATE/ACETIC ACID (AQ)	ACETATE/ACETIC ACID (AQ)	ACETATE/ACETIC ACID (AQ)		67	29	ACETATE/ACETIC ACID (AQ)	70													0	0	0	0		-	-				-	-	-	-	-	-	-	-	-	-	-	-		-	-		-	-	-	-		-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-						0				ACETATE/ACETIC ACID (AQ)																													-			0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0												29. ACETATE/ACETIC ACID (AQ)											0	0		0						0	0	0	0			0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0		0	0	0	0	0	0	0	0	0	0	0	0	0	0												0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0								0					0		0	0	0																								0
30. acetate11: acetic acid (l)	acetate11: acetic acid (l)	acetic acid (l)	C2H4O2	68	30	acetic acid (l)	71				2	4	0	2	0	0	0	0		0	8	8	60.019999999999996		-93.08	-389.9	-389.44672			-	-389.9	-	-	-	-93.75	-392.25	-	-	-	-	-		-	-		-	-484.3	-484.5	-115.73	-484.21432000000004	-	-	-	-	-116.44	-487.18496	-484.5	-115.71	-484.13063999999997	-	-	-	-	-	-	-	-	-	-	-	1	0	-389.44672	-389.44672	W	0				acetate11: acetic acid (l)	-484.21432000000004	W		84.88373504093451	84.8646849591648	84.8646849591648	-226.38030453157276	-226.38030453157276		-100	-226.38030453157273	-226.38030453157273	0	-229.6224539290128												84.88373504093451	84.88373504093451		84.88373504093451	291.903739825083		-385.6324949454972	139.09399373687424	186.84860490927164	236.50769530959963	291.8631957184797	350.69217237626845	410.55521343504233	473.7003485691259	-385.6324949454972	-219.37559029375583	-219.37559029375583	-219.37559029375583	84.8646849591648	84.8646849591648	84.8646849591648	84.8646849591648	291.8631957184797	291.8631957184797	291.8631957184797	-389.44672	84.97794589242525	84.8646849591648	84.8646849591648	-226.38375416793392							30. acetate11: acetic acid (l)	-389.44672	W	-294.87986819835703	-272.047830188216	-249.21579217807496	-226.38375416793392	-1.374955064036825	-203.55171615779287	-180.71967814765185	-157.8876401375108	-226.383754167934	-203.55171615779295	-157.8876401375108	-180.71967814765193	-272.04783018821604	-249.21579217807502	-226.383754167934	-203.55171615779295	-180.71967814765193	-226.38030453157276	-213.32129333457135	-215.93509681194666	-229.6224539290128	-213.32129333457135	-215.93509681194666	-229.6224539290128	-229.6224539290128	84.97794589242523	84.97794589242523	84.97794589242523	84.96454612469768	84.96454612469768	-229.6224539290128	84.97794589242523	84.97794589242523	84.97794589242523	84.96454612469768	84.96454612469768	84.87862404338651	84.8646849591648	84.87862404338651	84.8646849591648	0.019050081769677263	84.86468495916483	84.86468495916483	84.86468495916483	84.8646849591648	84.86468495916486	84.8646849591648	84.86468495916483	84.86468495916483	84.86468495916483	84.86468495916483	84.8646849591648	84.86468495916486	84.8646849591648	84.86468495916483	85.17259021955778	85.08937258161376	85.00615494366963	84.96454612469768	84.92293730572567	84.8646849591648	84.83971966778154	84.75650202983755	84.6732843918935	84.50684911600521	84.34041384011718	85.17259021955778	85.08937258161376	85.00615494366963	84.96454612469768	84.92293730572567	84.8646849591648	84.83971966778154	84.75650202983755	84.6732843918935	84.50684911600521	84.8646849591648	84.8646849591648	84.8646849591648	84.8646849591648	84.8646849591648	84.8646849591648	84.8646849591648	84.8646849591648	84.8646849591648	84.8646849591648	84.8646849591648	84.8646849591648	84.8646849591648	84.8646849591648	84.8646849591648	84.8646849591648	84.8646849591648	84.8646849591648	84.8646849591648	84.8646849591648	84.93327999999997	-219.37559029375583	84.83216042931409	84.83216042931409	84.83216042931409	84.83216042931409	84.83216042931409	84.93327999999997	84.93327999999997	-249.21579217807502	-249.21579217807502	84.93327999999997	-221.6291218864209		0.7082147880703444	0	-222.33733667449124																								-389.44672
31. acetate12: acetic acid (l)	acetate12: acetic acid (l)	acetic acid (l)	C2H4O2	69	31	acetic acid (l)	72				2	4	0	2	0	0	0	0		0	8	8	60.019999999999996		-93.08	-389.9	-389.44672			-	-389.9	-	-	-	-93.75	-392.25	-	-	-	-	-		-	-		-	-484.3	-484.5	-115.73	-484.21432000000004	-	-	-	-	-116.44	-487.18496	-	-115.71	-484.13063999999997	-	-	-	-	-	-	-	-	-	-	-	1	0	-389.9	-389.9	Z	0				acetate12: acetic acid (l)	-484.21432000000004	W		84.41221133810043	84.39316125633073	84.39316125633073	-226.8335845315727	-226.8335845315727		-100	-226.83358453157268	-226.83358453157268	0	-230.07573392901276												84.41221133810043	84.41221133810043		84.41221133810043	291.4322161222489		-386.1040186483313	138.62247003404016	186.37708120643757	236.03617160676555	291.3916720156456	350.2206486734343	410.0836897322082	473.2288248662918	-386.1040186483313	-219.8471139965899	-219.8471139965899	-219.8471139965899	84.39316125633073	84.39316125633073	84.39316125633073	84.39316125633073	291.3916720156456	291.3916720156456	291.3916720156456	-389.9	84.5246658924253	84.39316125633073	84.39316125633073	-226.83703416793387							31. acetate12: acetic acid (l)	-389.9	Z	-295.333148198357	-272.50111018821593	-249.6690721780749	-226.83703416793387	-1.3721271160493471	-204.00499615779282	-181.1729581476518	-158.34092013751075	-226.83703416793395	-204.0049961577929	-158.34092013751075	-181.17295814765188	-272.501110188216	-249.66907217807497	-226.83703416793395	-204.0049961577929	-181.17295814765188	-226.8335845315727	-213.79737796311395	-216.40662051478074	-230.07573392901276	-213.79737796311395	-216.40662051478074	-230.07573392901276	-230.07573392901276	84.52466589242528	84.52466589242528	84.52466589242528	84.51126612469773	84.51126612469773	-230.07573392901276	84.52466589242528	84.52466589242528	84.52466589242528	84.51126612469773	84.51126612469773	84.40710034055243	84.39316125633073	84.40710034055243	84.39316125633073	0.019050081769677263	84.39316125633076	84.39316125633076	84.39316125633076	84.39316125633073	84.39316125633079	84.39316125633073	84.39316125633076	84.39316125633076	84.39316125633076	84.39316125633076	84.39316125633073	84.39316125633079	84.39316125633073	84.39316125633076	84.7573179337956	84.65889721015651	84.56047648651725	84.51126612469773	84.46205576287815	84.39316125633073	84.36363503923894	84.26521431559982	84.16679359196064	83.96995214468208	83.77311069740384	84.7573179337956	84.65889721015651	84.56047648651725	84.51126612469773	84.46205576287815	84.39316125633073	84.36363503923894	84.26521431559982	84.16679359196064	83.96995214468208	84.39316125633073	84.39316125633073	84.39316125633073	84.39316125633073	84.39316125633073	84.39316125633073	84.39316125633073	84.39316125633073	84.39316125633073	84.39316125633073	84.39316125633073	84.39316125633073	84.39316125633073	84.39316125633073	84.39316125633073	84.39316125633073	84.39316125633073	84.39316125633073	84.39316125633073	84.39316125633073	84.48000000000002	-219.8471139965899	84.36063672648001	84.36063672648001	84.36063672648001	84.36063672648001	84.36063672648001	84.48000000000002	84.48000000000002	-249.66907217807497	-249.66907217807497	84.48000000000002	-222.10064558925498		0.7082147880703444	0	-222.80886037732532																								-389.9
32. acetate20	acetate20			70	32		73																0																																																					0				acetate20																													0	0		0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0		0	0							32. acetate20			0	0	0	0		0	0	0			0																														0															0	0	0	0	0	0	0	0	0	0	0
33. acetate21: acetic acid-species (aq)	acetate21: acetic acid-species (aq)	acetic acid-species (aq)	C2H4O2	71	33	acetic acid-species (aq)	74				2	4	0	2	0	0	0	0		0	8	8	60.019999999999996		-96.58	(aq)-396.46	-404.09072000000003			-	-	-	-396.1	-398.15	-95.48	-399.48832000000004	-398.79	-396.1	-	-	-		-396.45	-		-485.5	-	-485.76	-115.98	-485.26032000000004	-	-	-	-	-	-	-485.76	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-396.45	-396.45	A	0				acetate21: acetic acid-species (aq)	-485.76	A		59.8475566956924	59.82850661392269	59.8285066139227	-233.38358453157272	-233.38358453157272		-100	-233.3835845315727	-233.3835845315727	0	-253.74976243661854	52.81642437750819	-7.031132318184206	0.06544228776798126	15.346081674113927								59.8475566956924	59.8475566956924		59.8475566956924	266.8675614798409		-392.8554335066242	114.05781539163212	161.81242656402952	211.4715169643575	266.8270173732376	325.6559940310263	385.5190350898002	448.6641702238838	-392.8554335066242	-226.5985288548828	-226.5985288548828	-226.5985288548828	77.64174639803784	59.82850661392269	59.82850661392269	59.82850661392269	266.8270173732376	266.8270173732376	266.8270173732376	-396.45	77.97466589242529	59.82850661392269	59.82850661392269	-233.38703416793388							33. acetate21: acetic acid-species (aq)	-396.45	A	-301.883148198357	-279.05111018821594	-256.21907217807495	-233.38703416793388	-1.256430512127889	-210.55499615779283	-187.7229581476518	-164.89092013751076	-233.38703416793396	-210.5549961577929	-164.89092013751076	-187.7229581476519	-279.051110188216	-256.21907217807495	-233.38703416793396	-210.5549961577929	-187.7229581476519	-233.38358453157272	-220.59914653597997	-223.15803537307363	-236.62573392901277	-220.59914653597997	-223.15803537307363	-236.62573392901277	-236.62573392901277	77.97466589242526	60.85063738481949	60.85063738481949	60.837237617091944	60.837237617091944	-236.62573392901277	77.97466589242526	60.85063738481949	60.85063738481949	60.837237617091944	60.837237617091944	59.842445698144395	59.82850661392269	59.8424456981444	59.8285066139227	0.019050081769677263	59.82850661392272	59.82850661392272	59.82850661392272	59.82850661392269	59.82850661392275	59.82850661392269	59.82850661392272	59.82850661392273	59.82850661392273	59.82850661392273	59.8285066139227	59.828506613922755	59.8285066139227	59.82850661392273	62.938760540361045	62.09815137105345	61.257542201745736	60.837237617091944	60.41693303243808	59.82850661392269	59.576323863130426	58.7357146938228	57.89510552451512	56.213887185899665	54.53266884728441	62.93876054036105	62.098151371053454	61.257542201745736	60.837237617091944	60.41693303243808	59.8285066139227	59.57632386313043	58.7357146938228	57.89510552451512	56.213887185899665	59.82850661392269	59.82850661392269	59.82850661392269	59.82850661392269	59.82850661392269	59.8285066139227	59.8285066139227	59.8285066139227	59.8285066139227	59.8285066139227	59.82850661392269	59.82850661392269	59.82850661392269	59.82850661392269	59.82850661392269	59.8285066139227	59.8285066139227	59.8285066139227	59.8285066139227	59.8285066139227	60.805971492394235	-226.5985288548828	77.60922186818712	59.79598208407198	59.79598208407198	59.79598208407198	59.79598208407198	60.805971492394235	60.805971492394235	-256.21907217807495	-256.21907217807495	77.93	-228.85206044754787		0.7082147880703444	0	-229.5602752356182			-241.78755928758375	0.0054174966329768705	1.005417496632977	-241.80095278200844	-228.85206044754787								0.001									-396.45																																0
34. acetate22: acetate- -species	acetate22: acetate- -species	acetate- -species	C2H3O2 -	72	34	acetate- -species	75				2	3	0	2	0	0	0	-1		0	8	8	59.019999999999996		-90.08	-369.31	-376.89472			-369.41	-369.3	-	-369	-371	-88.99	-372.33416	-371.64	-369	-	-	-		-369.31	-		-486	-486	-486.01	-116.06	-485.59504000000004	-	-	-	-	-	-	-486.01	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-369.31	-369.31	A	-366.5184	-87.6	-2.7916000000000167		acetate22: acetate- -species	-486.01	A		45.785292059323986	45.76624197755428	45.76624197755429	-247.81987732494372	-247.81987732494372		-100	-247.81987732494372	-247.81987732494372	-0.8096889262641842	-267.37551788062956		7.031132318184206	15.280639386345946									45.785292059323986	45.785292059323986		45.785292059323986	252.80529684347246		-364.6130353848734	117.80879053937883	159.62565511707123	203.34699892269415	252.76475273686916	305.6559827999529	359.5812772640217	416.78866580340025	-364.6130353848734	-239.92035689606737	-240.6607934912512	-240.6607934912512	63.57948176166943	45.76624197755428	45.76624197755428	45.76624197755428	252.76475273686916	252.76475273686916	252.76475273686916	-369.31	63.53923550814454	45.76624197755428	45.76624197755428	-247.82246455221463							34. acetate22: acetate- -species	-369.31	A	-299.19455007503194	-282.07052156742617	-264.9464930598204	-247.82246455221463	-1.184750370157332	-230.69843604460883	-213.57440753700305	-196.45037902939728	-247.82246455221465	-230.69843604460888	-196.45037902939728	-213.5744075370031	-282.07050758143174	-264.94647907382597	-247.82245056622017	-230.6984220586144	-213.57439355100863	-247.81987732494372	-235.79372056556403	-238.20012501258287	-250.25148937302376	-235.7937054832091	-238.2001101551628	-250.25148937302376	-250.25148937302376	64.34891044841427	47.2248819408085	47.33756276733493	47.32416299960738	47.261309660067184	-250.25148937302376	64.34891044841427	47.2248819408085	47.33756276733493	47.32416299960738	47.261309660067184	45.780181061775984	45.76624197755428	45.78018106177599	45.76624197755429	-17.79418970234545	63.579481761669435	57.64173516696443	51.70398857225937	45.76624197755428	39.828495382849304	33.890748788144215	27.953002193439183	63.57948176166944	57.64173516696444	51.70398857225938	45.76624197755429	39.82849538284931	33.89074878814422	27.953002193439186	50.56301868366262	49.26853328228832	47.97265055907917	47.32416299960738	46.67529946706178	45.76624197755428	45.37640895926256	44.07590798870824	42.77372550842517	40.16403183077895	37.54675955053676	50.56301868366263	49.268533282288324	47.97265055907917	47.32416299960738	46.67529946706178	45.76624197755429	45.37640895926257	44.07590798870824	42.77372550842517	40.16403183077895	46.50667857273812	45.856464989804984	45.76624197755428	45.69947243392546	45.64654034486575	46.506678572738124	45.85646498980499	45.76624197755429	45.699472433925465	45.646540344865755	45.76624197755428	45.76624197755428	45.76624197755428	45.76624197755428	45.76624197755428	45.76624197755429	45.76624197755429	45.76624197755429	45.76624197755429	45.76624197755429	47.23005666067914	-240.78048026651967	63.42727045655025	45.614030672435106	45.66696184718329	45.73373023748219	46.474154042887406	47.23005666067914	47.23005666067914	-264.94647907382597	-264.94647907382597	63.4945836017138	-241.78755928758375		0.3541073940351722	-0.1770536970175861	-242.3187203786365			-241.78755928758375	1	1.005417496632977	-241.80095278200844	-241.78755928758375								0.001									-369.31
35. acetate23: acetate/acetic acid blend	acetate23: acetate/acetic acid blend	acetate/acetic acid reactant		73	35	acetate/acetic acid reactant	76				2	3	0	2	0	0	0	-1		0	8	8	59.019999999999996		-	-				-	-	-	-	-	-	-	-	-	-	-	-		-	-		-	-	-	-		-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-	-	A	0				acetate23: acetate/acetic acid reactant	-	A							-247.83				-0.8096889262641842						45.77427172937978						45.77427172937978	0	45.77427172937978		45.77427172937978	252.79427651352825		-392.8554614585972	113.56442482084886	158.76706579961757	203.25519763805076	252.75624290109081	305.65520592598034	359.581206442668	416.7886593480224	-392.8554614585972	-239.9318220794971	-240.66930332702958	-240.66930332702958	63.57097192589107	45.757732141775925	45.757732141775925	45.757732141775925	252.75624290109081	252.75624290109081	252.75624290109081	-396.4500436056627	63.53191317566281	45.757732141775925	45.757732141775925	-247.82978688469638	0.9999991400746333	-247	-8.59697449743637E-5	0.3347322582793897	0.33481822802436406		35. acetate23: acetate/acetic acid reactant	-	A	-302.60504927222934	-282.7129204695274	-265.01876092756976	-247.82978688469638	-1.1847004442233429	-230.6991692519143	-213.57448086749318	-196.45038636254392	-247.8297868846964	-230.69916925191436	-196.45038636254392	-213.57448086749324	-282.7129096763416	-265.0187473434177	-247.82977293995285	-230.69915527005594	-213.57446688191249	-247.82719711424485	-235.79911346492068	-238.2058596567876	-250.26163434751425	-235.7990984153414	-238.205844833698	-250.26163434751425	-250.26163434751425	64.33876547392379	47.214736966318014	47.32694702131676	47.31354725358921	47.2509591359979	-250.26163434751425	64.33876547392379	47.214736966318014	47.32694702131676	47.31354725358921	47.2509591359979	45.77167122599763	45.757732141775925	45.771671225997636	45.75773214177593	-13.56084431375968	59.33511604313946	56.783145849510746	51.61218728761597	45.757732141775925	39.827718508876764	33.89067796679052	27.952995738061375	59.335116043139465	56.78314584951075	51.61218728761597	45.75773214177593	39.82771850887677	33.89067796679053	27.952995738061382	50.54624368190608	49.25455697928391	47.961013669004934	47.31354725358921	46.66561689979254	45.757732141775925	45.368358028043765	44.06921845462305	42.768171184468116	40.16021132124276	37.54413993866875	50.546243681906084	49.25455697928392	47.961013669004934	47.31354725358921	46.66561689979254	45.75773214177593	45.36835802804377	44.06921845462305	42.768171184468116	40.16021132124276	46.4952133893084	45.84764028940228	45.757732141775925	45.691188369854586	45.638431005750775	46.495213389308404	45.847640289402285	45.75773214177593	45.69118836985459	45.63843100575078	45.757732141775925	45.757732141775925	45.757732141775925	45.757732141775925	45.757732141775925	45.75773214177593	45.75773214177593	45.75773214177593	45.75773214177593	45.75773214177593	47.21970608192114	-240.78858965415802	63.41916106891189	45.60592128479675	45.65867773659562	45.72522035787387	46.462688859457685	47.21970608192114	47.21970608192114	-265.0187473434177	-265.0187473434177	46.36323272037536			0.3541073940351722	-0.1770536970175861								-241.80095278200844
36. acetate30	acetate30			74	36		77																0																																																					0				acetate30																													0	0		0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0												36. acetate30																																											0
37. acetate31: acetic acid-species (aq)	acetate31: acetic acid-species (aq)	acetic acid-species (aq)	C2H4O2	75	37	acetic acid-species (aq)	78				2	4	0	2	0	0	0	0		0	8	8	60.019999999999996		-96.58	(aq)-396.46	-404.09072000000003			-	-	-	-396.1	-	-95.48	-399.48832000000004	-	-	-	-	-		-396.45	-		-485.5	-	(ao)-485.76	-115.98	-485.26032000000004	-	-	-	-	-	-	-485.76	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-404.09072000000003	-404.09072000000003	Wp	0				acetate31: acetic acid-species (aq)	-485.26032000000004	W		51.879200271073906	51.8601501893042	51.86015018930421	-241.02430453157277	-241.02430453157277		-100	-241.02430453157274	-241.02430453157274	0	-261.3904824366186	44.87889981604585	-7.000300455028054	0.06622942620265872	15.16525802023049							0	51.879200271073906	51.879200271073906		51.879200271073906	258.8992050552224		-400.8237899312427	106.08945896701363	153.84407013941103	203.503160539739	258.8586609486191	317.6876376064078	377.5506786651817	440.6958137992653	-400.8237899312427	-234.5668852795013	-234.5668852795013	-234.5668852795013	69.67338997341935	51.8601501893042	51.8601501893042	51.8601501893042	258.8586609486191	258.8586609486191	258.8586609486191	-404.09072000000003	70.33394589242525	51.8601501893042	51.8601501893042	-241.02775416793392							37. acetate31: acetic acid-species (aq)	-404.09072000000003	Wp	-309.52386819835704	-286.691830188216	-263.85979217807494	-241.02775416793392	-1.215241603400277	-218.19571615779287	-195.36367814765185	-172.5316401375108	-241.027754167934	-218.19571615779296	-172.5316401375108	-195.36367814765194	-286.69183018821604	-263.85979217807505	-241.027754167934	-218.19571615779296	-195.36367814765194	-241.02430453157277	-228.64941206675314	-231.12639179769212	-244.2664539290128	-228.64941206675314	-231.12639179769212	-244.2664539290128	-244.2664539290128	70.33394589242522	53.20991738481945	53.20991738481945	53.1965176170919	53.1965176170919	-244.2664539290128	70.33394589242522	53.20991738481945	53.20991738481945	53.1965176170919	53.1965176170919	51.874089273525904	51.8601501893042	51.87408927352591	51.86015018930421	0.019050081769677263	51.86015018930423	51.86015018930423	51.86015018930423	51.8601501893042	51.86015018930426	51.8601501893042	51.86015018930423	51.860150189304235	51.860150189304235	51.860150189304235	51.86015018930421	51.860150189304264	51.86015018930421	51.860150189304235	55.98061642498283	54.86697690182653	53.75333737867001	53.1965176170919	52.63969785551372	51.8601501893042	51.52605833235725	50.41241880920093	49.29877928604455	47.07150023973159	44.84422119341889	55.980616424982834	54.86697690182654	53.75333737867001	53.1965176170919	52.63969785551372	51.86015018930421	51.52605833235726	50.41241880920093	49.29877928604455	47.07150023973159	51.8601501893042	51.8601501893042	51.8601501893042	51.8601501893042	51.8601501893042	51.86015018930421	51.86015018930421	51.86015018930421	51.86015018930421	51.86015018930421	51.8601501893042	51.8601501893042	51.8601501893042	51.8601501893042	51.8601501893042	51.86015018930421	51.86015018930421	51.86015018930421	51.86015018930421	51.86015018930421	53.16525149239419	-234.5668852795013	69.64086544356863	51.82762565945349	51.82762565945349	51.82762565945349	51.82762565945349	53.16525149239419	53.16525149239419	-263.85979217807505	-263.85979217807505	70.28927999999996	-236.82041687216636		0.7082147880703444	0	-237.5286316602367			0	3.084196320718819E41	3.084196320718819E41	-236.82041687216636	-236.82041687216636								0.001									-404.09072000000003
38. acetate32: acetate- -species	acetate32: acetate- -species	acetate- -species	C2H3O2 -	76	38	acetate- -species	79				2	3	0	2	0	0	0	-1		0	8	8	59.019999999999996		-90.08	-369.31	-376.89472			-369.41	-369.3	-	-369	-	-88.99	-372.33416	-	-	-	-	-		-369.31	-		-486	-486	-486.01	-116.06	-485.59504000000004	-	-	-	-	-	-	-486.01	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-376.89472	-376.89472	W	0				acetate32: acetate- -species	-485.59504000000004	W		37.8785993610178	37.85954927924809	37.8595492792481	-255.40459732494372	-255.40459732494372		-100	-255.40459732494372	-255.40459732494372	-0.8096889262641842	-274.96023788062956		7.000300455028054	15.099028594027832								0	37.8785993610178	37.8785993610178		37.8785993610178	244.89860414516627		-372.5197280831796	109.90209784107265	151.71896241876505	195.44030622438797	244.85806003856297	297.7492901016467	351.6745845657155	408.88197310509406	-372.5197280831796	-247.82704959437356	-248.5674861895574	-248.5674861895574	55.67278906336324	37.85954927924809	37.85954927924809	37.85954927924809	244.85806003856297	244.85806003856297	244.85806003856297	-376.89472	55.95451550814454	37.85954927924809	37.85954927924809	-255.40718455221463							38. acetate32: acetate- -species	-376.89472	W	-306.77927007503195	-289.6552415674262	-272.5312130598204	-255.40718455221463	-1.148306710429573	-238.28315604460883	-221.15912753700306	-204.0350990293973	-255.40718455221466	-238.2831560446089	-204.0350990293973	-221.15912753700312	-289.65522758143175	-272.531199073826	-255.40717056622017	-238.2831420586144	-221.15911355100863	-255.40459732494372	-243.78090643844686	-246.10681771088906	-257.8362093730238	-243.78089135609193	-246.106802853469	-257.8362093730238	-257.8362093730238	56.76419044841424	39.64016194080847	39.752842767334926	39.73944299960738	39.67658966006718	-257.8362093730238	56.76419044841424	39.64016194080847	39.752842767334926	39.73944299960738	39.67658966006718	37.8734883634698	37.85954927924809	37.873488363469804	37.8595492792481	-17.79418970234545	55.67278906336325	49.73504246865824	43.79729587395318	37.85954927924809	31.921802684543117	25.984056089838028	20.046309495132995	55.672789063363254	49.73504246865825	43.79729587395319	37.8595492792481	31.92180268454312	25.98405608983803	20.046309495133	43.64907513846725	42.08627915517114	40.52208585004004	39.73944299960738	38.95642417610087	37.85954927924809	37.38922308637973	35.820411533903595	34.24991847169866	31.103603630208823	27.949710186122896	43.64907513846726	42.08627915517115	40.52208585004004	39.73944299960738	38.95642417610087	37.8595492792481	37.38922308637974	35.820411533903595	34.24991847169866	31.103603630208823	38.59998587443193	37.949772291498796	37.85954927924809	37.79277973561927	37.73984764655956	38.59998587443194	37.9497722914988	37.8595492792481	37.79277973561928	37.73984764655957	37.85954927924809	37.85954927924809	37.85954927924809	37.85954927924809	37.85954927924809	37.8595492792481	37.8595492792481	37.8595492792481	37.8595492792481	37.8595492792481	39.645336660679106	-248.68717296482586	55.52057775824406	37.70733797412892	37.7602691488771	37.827037539176004	38.56746134458122	39.645336660679106	39.645336660679106	-272.531199073826	-272.531199073826	55.909863601713795	-249.69425198588993		0.3541073940351722	-0.1770536970175861	-250.2254130769427			-249.69425198588993	1			-249.69425198588993								0.001									-376.89472
39. acetate33: acetate/acetic acid blend	acetate33: acetate/acetic acid blend	acetate/acetic acid reactant		77	39	acetate/acetic acid reactant	80				2	3	0	2	0	0	0	-1		0	8	8	59.019999999999996		-	-				-	-	-	-	-	-	-	-	-	-	-	-		-	-		-	-	-	-		-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-	-	W	0				acetate33: acetate/acetic acid reactant	-	W											-0.8096889262641842						37.867312914948755						37.867312914948755		37.867312914948755		37.867312914948755	244.88731769909725		-400.8238171964943	105.60708438163118	150.84216258751357	195.34623608421094	244.84933624371877	297.7484936638261	351.67451196062274	408.88196648712596	-400.8238171964943	-247.83880286590656	-248.57620998440163	-248.57620998440163	55.664065268519025	37.85082548440388	37.85082548440388	37.85082548440388	244.84933624371877	244.84933624371877	244.84933624371877	-404.0907626316559	55.94702613307393	37.85082548440388	37.85082548440388	-255.41467392728524		-247		3.3944412213691764			39. acetate33: acetate/acetic acid reactant	-	W	-310.2317402768543	-290.3105363536756	-272.60510767966184	-255.41467392728524	-1.1482581730043018	-238.28390600114028	-221.15920254286678	-204.03510653008578	-255.41467392728526	-238.28390600114034	-204.03510653008578	-221.15920254286684	-290.3105256164919	-272.60509410442114	-255.41465998348133	-238.2838920193764	-221.15918855729552	-255.41208409890433	-243.78643817167313	-246.1126966214546	-257.8465856477047	-243.78642312293667	-246.11268179922766	-257.8465856477047	-257.8465856477047	56.7538141737333	39.62978566612753	39.74198501126569	39.72858524353814	39.666003159382356	-257.8465856477047	56.7538141737333	39.62978566612753	39.74198501126569	39.72858524353814	39.666003159382356	37.86476456862558	37.85082548440388	37.86476456862559	37.850825484403885	-13.510462688973021	51.377775603921776	48.85824263740676	43.70322573377615	37.85082548440388	31.92100624672254	25.98398348474522	20.04630287716492	51.37777560392178	48.85824263740677	43.70322573377616	37.850825484403885	31.92100624672255	25.983983484745224	20.04630287716492	43.6319993878021	42.072025100258244	40.51019502437405	39.72858524353814	38.946511416925865	37.85082548440388	37.38096500726945	35.813536773219944	34.24419945204853	31.099654798770786	27.946992241388468	43.631999387802104	42.07202510025825	40.51019502437405	39.72858524353814	38.946511416925865	37.850825484403885	37.38096500726946	35.813536773219944	34.24419945204853	31.099654798770786	38.58823260289893	37.94072572996289	37.85082548440388	37.78428737924385	37.731534401015594	38.588232602898934	37.9407257299629	37.850825484403885	37.78428737924386	37.7315344010156	37.85082548440388	37.85082548440388	37.85082548440388	37.85082548440388	37.85082548440388	37.850825484403885	37.850825484403885	37.850825484403885	37.850825484403885	37.850825484403885	39.63475010406141	-248.69548626011127	55.512264462958655	37.699024678843514	37.75177674481728	37.81831369940176	38.555708073048216	39.63475010406141	39.63475010406141	-272.60509410442114	-272.60509410442114	38.77834567684686			0.3541073940351722	-0.1770536970175861
40. acetate40	acetate40			78	40		81																0																																																					0				acetate40							-233.3935845315727																						0	0		0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0		0	0							40. acetate40			0	0	0	0		0	0	0			0																														0															0	0	0	0	0	0	0	0	0	0	0
41. acetate41: acetic acid-species (aq)	acetate41: acetic acid-species (aq)	acetic acid-species (aq)	C2H4O2	79	41	acetic acid-species (aq)	82				2	4	0	2	0	0	0	0		0	8	8	60.019999999999996		-96.58	(aq)-396.46	-404.09072000000003			-	-	-	-396.1	-	-95.48	-399.48832000000004	-	-	-	-	-		-396.45	-		-485.5	-	-485.76	-115.98	-485.26032000000004	-	-	-	-	-	-	-485.76	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-396.46	-396.46	Z	0				acetate41: acetic acid-species (aq)	-485.76	(ao)Z		59.83715421372023	59.81810413195053	59.818104131950534	-247.81987732494372	-233.3935845315727		-100	-233.39358453157269	-233.39358453157269	0	-253.75976243661853	52.81122313652211	-7.025931077198123	0.0655744165809938	15.31542416194406							0	59.83715421372023	59.83715421372023		59.83715421372023	266.85715899786874		-392.86583598859636	114.04741290965995	161.80202408205736	211.46111448238534	266.81661489126543	325.64559154905413	385.508632607828	448.6537677419116	-392.86583598859636	-226.60893133685497	-226.60893133685497	-226.60893133685497	77.63134391606567	59.81810413195053	59.81810413195053	59.81810413195053	266.81661489126543	266.81661489126543	266.81661489126543	-396.46	77.9646658924253	59.81810413195053	59.81810413195053	-233.39703416793387							41. acetate41: acetic acid-species (aq)	-396.46	Z	-301.893148198357	-279.06111018821593	-256.22907217807494	-233.39703416793387	-1.2563749553504018	-210.56499615779282	-187.7329581476518	-164.90092013751075	-233.39703416793395	-210.5649961577929	-164.90092013751075	-187.73295814765189	-279.061110188216	-256.22907217807494	-233.39703416793395	-210.5649961577929	-187.73295814765189	-233.3935845315727	-220.60964963844515	-223.1684378550458	-236.63573392901276	-220.60964963844515	-223.1684378550458	-236.63573392901276	-236.63573392901276	77.96466589242527	60.8406373848195	60.8406373848195	60.82723761709195	60.82723761709195	-236.63573392901276	77.96466589242527	60.8406373848195	60.8406373848195	60.82723761709195	60.82723761709195	59.83204321617223	59.81810413195053	59.83204321617224	59.818104131950534	0.019050081769677263	59.818104131950555	59.818104131950555	59.818104131950555	59.81810413195053	59.818104131950584	59.81810413195053	59.818104131950555	59.81810413195056	59.81810413195056	59.81810413195056	59.818104131950534	59.81810413195059	59.818104131950534	59.81810413195056	62.92959904446968	62.088654473518645	61.24770990256749	60.82723761709195	60.40676533161634	59.81810413195053	59.56582076066525	58.72487618971418	57.883931618763	56.20204247686061	54.52015333495842	62.92959904446969	62.08865447351865	61.24770990256749	60.82723761709195	60.40676533161634	59.818104131950534	59.565820760665254	58.72487618971418	57.883931618763	56.20204247686061	59.81810413195053	59.81810413195053	59.81810413195053	59.81810413195053	59.81810413195053	59.818104131950534	59.818104131950534	59.818104131950534	59.818104131950534	59.818104131950534	59.81810413195053	59.81810413195053	59.81810413195053	59.81810413195053	59.81810413195053	59.818104131950534	59.818104131950534	59.818104131950534	59.818104131950534	59.818104131950534	60.795971492394244	-226.60893133685497	77.59881938621496	59.785579602099816	59.785579602099816	59.785579602099816	59.785579602099816	60.795971492394244	60.795971492394244	-256.22907217807494	-256.22907217807494	77.92000000000002	-228.86246292952004		0.7082147880703444	0	-229.57067771759037							-228.86246292952004								0.001									-396.46
42. acetate42: acetate- -species	acetate42: acetate- -species	acetate- -species	C2H3O2 -	80	42	acetate- -species	83				2	3	0	2	0	0	0	-1		0	8	8	59.019999999999996		-90.08	-369.31	-376.89472			-369.41	-369.3	-	-369	-	-88.99	-372.33416	-	-	-	-	-		-369.31	-		-486	-486	-486.01	-116.06	-485.59504000000004	-	-	-	-	-	-	-486.01	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-369.31	-369.31	Z	0				acetate42: acetate- -species	-486.01	Z		45.785292059323986	45.76624197755428	60.8181041319505	-247.81987732494372	-232.393584531573		-100	-247.81987732494372	-232.393584531573	-0.8096889262641842	-252.759762436619		7.025931077198123	15.249849745363067								0	45.785292059323986	45.785292059323986		45.785292059323986	252.80529684347246		-364.6130353848734	117.80879053937883	159.62565511707123	203.34699892269415	252.76475273686916	305.6559827999529	359.5812772640217	416.78866580340025	-364.6130353848734	-239.92035689606737	-240.6607934912512	-240.6607934912512	63.57948176166943	45.76624197755428	45.76624197755428	45.76624197755428	252.76475273686916	252.76475273686916	252.76475273686916	-369.31	63.53923550814454	45.76624197755428	45.76624197755428	-247.82246455221463							42. acetate42: acetate- -species	-369.31	Z	-299.19455007503194	-282.07052156742617	-264.9464930598204	-247.82246455221463	-1.184750370157332	-230.69843604460883	-213.57440753700305	-196.45037902939728	-247.82246455221465	-230.69843604460888	-196.45037902939728	-213.5744075370031	-282.07050758143174	-264.94647907382597	-247.82245056622017	-230.6984220586144	-213.57439355100863	-247.81987732494372	-235.79372056556403	-238.20012501258287	-250.25148937302376	-235.7937054832091	-238.2001101551628	-250.25148937302376	-250.25148937302376	64.34891044841427	47.2248819408085	47.33756276733493	47.32416299960738	47.261309660067184	-250.25148937302376	64.34891044841427	47.2248819408085	47.33756276733493	47.32416299960738	47.261309660067184	45.780181061775984	45.76624197755428	45.78018106177599	45.76624197755429	-17.79418970234545	63.579481761669435	57.64173516696443	51.70398857225937	45.76624197755428	39.828495382849304	33.890748788144215	27.953002193439183	63.57948176166944	57.64173516696444	51.70398857225938	45.76624197755429	39.82849538284931	33.89074878814422	27.953002193439186	50.56301868366262	49.26853328228832	47.97265055907917	47.32416299960738	46.67529946706178	45.76624197755428	45.37640895926256	44.07590798870824	42.77372550842517	40.16403183077895	37.54675955053676	50.56301868366263	49.268533282288324	47.97265055907917	47.32416299960738	46.67529946706178	45.76624197755429	45.37640895926257	44.07590798870824	42.77372550842517	40.16403183077895	46.50667857273812	45.856464989804984	45.76624197755428	45.69947243392546	45.64654034486575	46.506678572738124	45.85646498980499	45.76624197755429	45.699472433925465	45.646540344865755	45.76624197755428	45.76624197755428	45.76624197755428	45.76624197755428	45.76624197755428	45.76624197755429	45.76624197755429	45.76624197755429	45.76624197755429	45.76624197755429	47.23005666067914	-240.78048026651967	63.42727045655025	45.614030672435106	45.66696184718329	45.73373023748219	46.474154042887406	47.23005666067914	47.23005666067914	-264.94647907382597	-264.94647907382597	63.4945836017138																				0.001									-369.31
43. acetate43: acetate/acetic acid blend	acetate43: acetate/acetic acid blend	acetate/acetic acid reactant		81	43	acetate/acetic acid reactant	84				2	?	0	2	0	0	0	?							-	-				-	-	-	-	-	-	-	-	-	-	-	-		-	-		-	-	-	-		-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-	-	Z	0				acetate43: acetate/acetic acid reactant	-	Z																	45.774227279514044						45.774227279514044		45.774227279514044		45.774227279514044	45.774227279514044		-392.8658638235205	59.326587733530985	56.780096148836535	51.61180834064082	45.75769641841236	39.82771524253408	33.89067766898174	27.952995710915705	-392.8658638235205	-239.93187018030648	-240.66933905039315	-240.66933905039315	63.570936202527506	45.75769641841236	45.75769641841236	45.75769641841236	45.75769641841236	45.75769641841236	45.75769641841236	-396.4600434301153	63.53188362189458	45.75769641841236	45.75769641841236	-247.8298164384646		-247	99.97342167654082	0.33474418013518475	-99.63867749640562		43. acetate43: acetate/acetic acid reactant	-	Z	-302.6125266531471	-282.7152068818609	-265.0190488080834	-247.8298164384646	-1.1847002428413598	-230.69917221517292	-213.5744811638981	-196.45038639218518	-247.82981643846463	-230.69917221517298	-196.45038639218518	-213.57448116389816	-282.7151960986254	-265.01903522550884	-247.8298024938873	-230.69915823333127	-213.57446717831905	-247.82722665776373	-235.79913633759574	-238.20588374372818	-250.26167527040218	-235.79912128815533	-238.20586892078262	-250.26167527040218	-250.26167527040218	64.33872455103587	47.21469604343009	47.32690420350591	47.31350443577836	47.250917385699	-250.26167527040218	64.33872455103587	47.21469604343009	47.32690420350591	47.31350443577836	47.250917385699	45.77163550263406	45.75769641841236	45.77163550263407	45.757696418412365	-13.552360454016942	59.326587733530985	56.780096148836535	51.61180834064082	45.75769641841236	39.82771524253408	33.89067766898174	27.952995710915705	59.32658773353099	56.78009614883654	51.61180834064082	45.757696418412365	39.82771524253409	33.890677668981745	27.952995710915708	50.546181782183005	49.254503484820326	47.96096753070537	47.31350443577836	46.665577182111825	45.75769641841236	45.36832390034167	44.06918918227459	42.768146120044115	40.1601930369389	37.54412668662848	50.54618178218301	49.25450348482033	47.96096753070537	47.31350443577836	46.665577182111825	45.757696418412365	45.36832390034168	44.06918918227459	42.768146120044115	40.1601930369389	46.49516528849903	45.847603246632374	45.75769641841236	45.69115359266667	45.63839696086857	46.49516528849904	45.84760324663238	45.757696418412365	45.69115359266668	45.638396960868576	45.75769641841236	45.75769641841236	45.75769641841236	45.75769641841236	45.75769641841236	45.757696418412365	45.757696418412365	45.757696418412365	45.757696418412365	45.757696418412365	47.21966433140211	-240.7886236992436	63.41912702382631	45.60588723971117	45.65864295921275	45.725184634326624	46.46264075864832	47.21966433140211	47.21966433140211	-265.01903522550884	-265.01903522550884	46.36320316644088
44. acetate50	acetate50			82	44		85																0																																																					0				acetate50																													0	0		0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0												44. acetate50																																											0
45. acetate51: acetic acid-species (aq)	acetate51: acetic acid-species (aq)	acetic acid-species (aq)	C2H4O2	83	45	acetic acid-species (aq)	86				2	4	0	2	0	0	0	0		0	8	8	60.019999999999996		-96.58	(aq)-396.46	-404.09072000000003			-	-	-	-396.1	-	-95.48	-399.48832000000004	-	-	-	-	-		-396.45	-		-485.5	-	-485.76	-115.98	-485.26032000000004	-	-	-	-	-	-	-485.76	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-396.1	-399.48832000000004	M	0				acetate51: acetic acid-species (aq)	-485.5	M		56.67648526185037	56.65743518008066	60.18212895167217	-236.42190453157278	-233.03358453157276		-100	-236.42190453157275	-233.03358453157273	0	-253.39976243661857	49.65774892555448	-7.018736336295888	0.06575762676550229	15.27311910235664							0	56.67648526185037	56.67648526185037		56.67648526185037	263.69649004599887		-396.0265049404662	110.88674395779009	158.6413551301875	208.30044553051547	263.65594593939556	322.48492259718427	382.34796365595815	445.49309879004176	-396.0265049404662	-229.76960028872483	-229.76960028872483	-229.76960028872483	74.47067496419581	56.65743518008066	56.65743518008066	56.65743518008066	263.65594593939556	263.65594593939556	263.65594593939556	-396.1	78.32466589242526	60.18212895167216	60.18212895167216	-233.0370341679339							45. acetate51: acetic acid-species (aq)	-396.1	M	-301.533148198357	-278.701110188216	-255.86907217807496	-233.0370341679339	-1.2432080611745493	-210.20499615779286	-187.37295814765184	-164.5409201375108	-233.037034167934	-210.20499615779295	-164.5409201375108	-187.37295814765193	-278.70111018821603	-255.86907217807502	-233.037034167934	-210.20499615779295	-187.37295814765193	-233.03358453157276	-220.2446186137932	-222.80441303532416	-236.2757339290128	-220.2446186137932	-222.80441303532416	-236.2757339290128	-236.2757339290128	78.32466589242523	61.20063738481946	61.20063738481946	61.18723761709191	61.18723761709191	-236.2757339290128	78.32466589242523	61.20063738481946	61.20063738481946	61.18723761709191	61.18723761709191	60.196068035893866	60.18212895167216	60.19606803589387	60.18212895167217	-3.5056436898218237	60.18212895167219	60.18212895167219	60.18212895167219	60.18212895167216	60.18212895167222	60.18212895167216	60.18212895167219	60.1821289516722	60.1821289516722	60.1821289516722	60.18212895167217	60.182128951672226	60.18212895167217	60.1821289516722	63.281214003382956	62.443623448866546	61.60603289435008	61.18723761709191	60.76844233983367	60.18212895167216	59.9308517853172	59.09326123080082	58.25567067628438	56.58048956725125	54.905308458218485	63.28121400338296	62.44362344886655	61.60603289435008	61.18723761709191	60.76844233983367	60.18212895167217	59.93085178531721	59.09326123080082	58.25567067628438	56.58048956725125	60.18212895167216	60.18212895167216	60.18212895167216	60.18212895167216	60.18212895167216	60.18212895167217	60.18212895167217	60.18212895167217	60.18212895167217	60.18212895167217	60.18212895167216	60.18212895167216	60.18212895167216	60.18212895167216	60.18212895167216	60.18212895167217	60.18212895167217	60.18212895167217	60.18212895167217	60.18212895167217	61.1559714923942	-226.24490651713333	77.96284420593659	60.14960442182145	60.14960442182145	60.14960442182145	60.14960442182145	61.1559714923942	61.1559714923942	-255.86907217807502	-255.86907217807502	78.27999999999997	-232.0231318813899		0.7082147880703444	0	-232.73134666946024			-244.93383875764914	0.005471948662585158	1.0054719486625852	-244.94736650534364	-232.0231318813899								0.001									-399.48832000000004
46. acetate52: - -species	acetate52: - -species	acetate- -species	C2H3O2 -	84	46	acetate- -species	87				2	3	0	2	0	0	0	-1		0	8	8	59.019999999999996		-90.08	-369.31	-376.89472			-369.41	-369.3	-	-369	-	-88.99	-372.33416	-	-	-	-	-		-369.31	-		-486	-486	-486.01	-116.06	-485.59504000000004	-	-	-	-	-	-	-486.01	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-369	-372.33416	M	0				acetate52: - -species	-486	M		42.63901258925859	42.619962507488886	46.088316436719154	-250.8440373249437	-247.50987732494372		-100	-250.8440373249437	-247.50987732494372	-0.8096889262641842	-267.0655178806295		7.018736336295888	15.207361475591137								0	42.63901258925859	42.63901258925859		42.63901258925859	249.65901737340707		-367.7593148549388	114.6625110693135	156.47937564700584	200.20071945262876	249.61847326680376	302.5097033298875	356.4349977939563	413.64238633333485	-367.7593148549388	-243.06663636613277	-243.8070729613166	-243.8070729613166	60.43320229160403	42.619962507488886	42.619962507488886	42.619962507488886	249.61847326680376	249.61847326680376	249.61847326680376	-369	63.849235508144545	46.08831643671915	46.08831643671915	-247.51246455221462							46. acetate52: - -species	-369	M	-298.88455007503194	-281.76052156742617	-264.6364930598204	-247.51246455221462	-1.1722701629043153	-230.38843604460882	-213.26440753700305	-196.14037902939728	-247.51246455221465	-230.38843604460888	-196.14037902939728	-213.2644075370031	-281.76050758143174	-264.63647907382597	-247.51245056622017	-230.3884220586144	-213.26439355100862	-247.50987732494372	-235.46862749160798	-237.878050553418	-249.94148937302376	-235.46861240925304	-237.87803569599794	-249.94148937302376	-249.94148937302376	64.65891044841428	47.5348819408085	47.64756276733493	47.63416299960738	47.571309660067186	-249.94148937302376	64.65891044841428	47.5348819408085	47.64756276733493	47.63416299960738	47.571309660067186	46.10225552094085	46.08831643671915	46.10225552094086	46.088316436719154	-21.262543631575767	63.90155622083436	57.9638096261293	52.026063031424236	46.08831643671915	40.15056984201417	34.21282324730908	28.27507665260405	63.901556220834365	57.963809626129304	52.02606303142424	46.088316436719154	40.15056984201418	34.21282324730909	28.275076652604053	50.84786356040257	49.56344020833227	48.277619534427174	47.63416299960738	46.99033049171378	46.08831643671915	45.70150203321862	44.41106311196829	43.118942680989335	40.52937310195122	37.93222492031708	50.84786356040258	49.563440208332274	48.277619534427174	47.63416299960738	46.99033049171378	46.088316436719154	45.701502033218624	44.41106311196829	43.118942680989335	40.52937310195122	46.828753031902984	46.17853944896985	46.08831643671915	46.021546893090324	45.968614804030615	46.82875303190299	46.17853944896986	46.088316436719154	46.02154689309033	45.96861480403062	46.08831643671915	46.08831643671915	46.08831643671915	46.08831643671915	46.08831643671915	46.088316436719154	46.088316436719154	46.088316436719154	46.088316436719154	46.088316436719154	47.54005666067914	-240.4584058073548	63.74934491571511	45.93610513159997	45.989036306348154	46.05580469664706	46.79622850205227	47.54005666067914	47.54005666067914	-264.63647907382597	-264.63647907382597	63.8045836017138	-244.93383875764914		0.3541073940351722	-0.1770536970175861	-245.4649998487019			-244.93383875764914	1	1.0054719486625852	-244.94736650534364	-244.93383875764914
47. acetate53: acetate/acetic acid blend	acetate53: acetate/acetic acid blend	acetate/acetic acid reactant		85	47	acetate/acetic acid reactant	88				2	3	0	2	0	0	0	-1		0	8	8	59.019999999999996		-	-				-	-	-	-	-	-	-	-	-	-	-	-		-	-		-	-	-	-		-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-	-	M	0				acetate53: acetate/acetic acid reactant	-	M											-0.8096889262641842						42.62788602806691						42.62788602806691		42.62788602806691		42.62788602806691	249.6478908122154		-396.02653261428725	110.39780944289016	155.61350313081448	200.10801250166767	249.60987804556873	302.50891864867975	356.4349262607774	413.6423798130732	-396.02653261428725	-243.07821651900852	-243.81566818255163	-243.81566818255163	60.424607070369	42.61136728625385	42.61136728625385	42.61136728625385	249.60987804556873	249.60987804556873	249.60987804556873	-396.1000443149768	63.842030209191954	46.07991403104367	46.07991403104367	-247.5196698511672		-247	99.84830995270138	0.2096324562957675	-99.63867749640562		47. acetate53: acetate/acetic acid reactant	-	M	-302.2652160671954	-282.39384573103865	-264.7076206201059	-247.5196698511672	-1.1722201958886698	-230.38915751766143	-213.264479693758	-196.1403862451673	-247.51966985116724	-230.3891575176615	-196.1403862451673	-213.26447969375806	-282.3938348982697	-264.70760702970375	-247.51965590576532	-230.38914353573688	-213.26446570817066	-247.5170801213046	-235.4739568033482	-237.88371276216563	-249.95147229019437	-235.4739417533829	-237.8836979386429	-249.95147229019437	-249.95147229019437	64.64892753124367	47.5248990236379	47.637116582977185	47.62371681524964	47.561124470056384	-249.95147229019437	64.64892753124367	47.5248990236379	47.637116582977185	47.62371681524964	47.561124470056384	46.093853115265375	46.07991403104367	46.09385311526538	46.07991403104368	-17.055128948619057	59.68301497668597	57.11441401397734	51.93540166211629	46.07991403104367	40.14980279058603	34.2127533215237	28.275070278858486	59.683014976685975	57.114414013977346	51.9354016621163	46.07991403104368	40.14980279058604	34.21275332152371	28.27507027885849	50.83147262770085	49.549745324572	48.26618469765238	47.62371681524964	46.98078909006907	46.07991403104367	45.693545980182904	44.40443364930002	43.11342260116972	40.525554534017914	37.929591727054856	50.83147262770086	49.54974532457201	48.26618469765238	47.62371681524964	46.98078909006907	46.07991403104368	45.69354598018291	44.40443364930002	43.11342260116972	40.525554534017914	46.81743250244982	46.16982614661113	46.07991403104367	46.01336741362866	45.96060784721871	46.81743250244983	46.16982614661113	46.07991403104368	46.01336741362866	45.96060784721872	46.07991403104367	46.07991403104367	46.07991403104367	46.07991403104367	46.07991403104367	46.07991403104368	46.07991403104368	46.07991403104368	46.07991403104368	46.07991403104368	47.52987141685141	-240.46641281207846	63.74133791099146	45.92809812687632	45.98085678095598	46.047402247694	46.784907972599115	47.52987141685141	47.52987141685141	-264.70760702970375	-264.70760702970375	46.673349754562864			0.3541073940351722	-0.1770536970175861								-244.94736650534364
48. acetate60	acetate60			86	48		89																0																																																					0				acetate60																													0	0		0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0			0							48. acetate60			0	0	0	0		0	0	0			0																														0															0	0	0	0	0	0	0	0	0	0	0
49. acetate61: acetic acid-species (aq)	acetate61: acetic acid-species (aq)	acetic acid-species (aq)	C2H4O2	87	49	acetic acid-species (aq)	90				2	4	0	2	0	0	0	0		0	8	8	60.019999999999996	-394.3	-96.58	(aq)-396.46	-404.09072000000003			-	-	-	-396.1	-398.15	-95.48	-399.48832000000004	-398.79	-396.1	-	-	-		-396.45	-		-485.5	-	(ao)-485.76	-115.98	-485.26032000000004	-	-	-	-	-	-	-485.76	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-394.3	-394.3	E	0				acetate61: acetic acid-species (aq)	-485.76	A		62.08409031970712	62.06504023793742	59.8285066139227	-231.23358453157275	-233.38358453157272		-100	-231.23358453157272	-233.3835845315727	0	-253.74976243661854	62.08409031970712	0	1	1								62.08409031970712	62.08409031970712		62.08409031970712	269.1040951038556		-390.61889988260947	116.29434901564684	164.04896018804425	213.70805058837223	269.0635509972523	327.892527655041	387.7555687138149	450.9007038478985	-390.61889988260947	-224.36199523086808	-224.36199523086808	-224.36199523086808	79.87828002205256	62.06504023793742	62.06504023793742	62.06504023793742	269.0635509972523	269.0635509972523	269.0635509972523	-394.3	80.12466589242527	59.82850661392269	59.82850661392269	-231.2370341679339						-247.2	49. acetate61: acetic acid-species (aq)	-394.3	E	-299.733148198357	-276.90111018821597	-254.06907217807495	-231.2370341679339	-1.2684867955650179	-208.40499615779285	-185.57295814765183	-162.74092013751078	-233.38703416793396	-210.5549961577929	-162.74092013751078	-187.7229581476519	-279.051110188216	-256.21907217807495	-233.38703416793396	-210.5549961577929	-187.7229581476519	-233.38358453157272	-220.59914653597997	-223.15803537307363	-236.62573392901277	-220.59914653597997	-223.15803537307363	-236.62573392901277	-236.62573392901277	77.97466589242526	60.85063738481949	60.85063738481949	60.837237617091944	60.837237617091944	-236.62573392901277	77.97466589242526	60.85063738481949	60.85063738481949	60.837237617091944	60.837237617091944	59.842445698144395	59.82850661392269	59.8424456981444	59.8285066139227	2.255583705784403	59.82850661392272	59.82850661392272	59.82850661392272	59.82850661392269	59.82850661392275	59.82850661392269	59.82850661392272	59.82850661392273	59.82850661392273	59.82850661392273	59.8285066139227	59.828506613922755	59.8285066139227	59.82850661392273	64.90848215699691	64.13998434103495	63.37148652507287	62.98723761709192	62.6029887091109	62.06504023793742	61.83449089314888	61.06599307718689	60.297495261224896	58.7604996293006	57.22350399737661	62.93876054036105	62.098151371053454	61.257542201745736	60.837237617091944	60.41693303243808	59.8285066139227	59.57632386313043	58.7357146938228	57.89510552451512	56.213887185899665	59.82850661392269	59.82850661392269	59.82850661392269	59.82850661392269	59.82850661392269	59.8285066139227	59.8285066139227	59.8285066139227	59.8285066139227	59.8285066139227	59.82850661392269	59.82850661392269	59.82850661392269	59.82850661392269	59.82850661392269	59.8285066139227	59.8285066139227	59.8285066139227	59.8285066139227	59.8285066139227	60.805971492394235	-226.5985288548828	77.60922186818712	59.79598208407198	59.79598208407198	59.79598208407198	59.79598208407198	60.805971492394235	60.805971492394235	-256.21907217807495	-256.21907217807495	77.93	-226.61552682353314		0.7082147880703444	0	-227.32374161160348							-226.61552682353314								0.001									-394.3																																0
50. acetate70	acetate70			88	50		91																0																																																					0				acetate70																													0	0		0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0												50. acetate70																																											0
51. acetate71: acetic acid (eq, buff)	acetate71: acetic acid (eq, buff)	acetic acid (eq, buff)		89	51	acetic acid (eq, buff)	93				2	4	0	2	0	0	0	0		0	8	8	60.019999999999996		-99.79	-	-417.52136			-	-	-	-	-	-	-	-	-	-	-	-		-	-		-	-	-	-116.06	-485.59504000000004	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-417.52136	-417.52136	W	0				acetate71: acetic acid (eq, buff)	-485.59504000000004	W		37.92147310018681	37.9024230184171	-432.5947568862449	-254.45494453157275	-417.52136		-100	-254.45494453157272	-417.52136	0	-434.6453885076058												37.92147310018681	37.92147310018681		37.92147310018681	244.94147788433528		-414.7815171021298	92.13173179612653	139.88634296852393	189.54543336885192	244.90093377773198	303.7299104355207	363.5929514942946	426.7380866283782	-414.7815171021298	-248.5246124503884	-248.5246124503884	-248.5246124503884	55.71566280253225	37.9024230184171	37.9024230184171	37.9024230184171	244.90093377773198	244.90093377773198	244.90093377773198	-417.52136	56.903305892425266	-432.5947568862449	-432.5947568862449	-254.4583941679339							51. acetate71: acetic acid (eq, buff)	-417.52136	W	-322.954508198357	-300.12247018821597	-277.290432178075	-254.4583941679339	-1.1490281868051087	-231.62635615779286	-208.79431814765184	-185.9622801375108	-417.52136	-417.52136	-185.9622801375108	-417.52136	-417.52136	-417.52136	-417.52136	-417.52136	-417.52136	-417.52136	-414.0965563776623	-414.7815171021298	-417.52136	-414.0965563776623	-414.7815171021298	-417.52136	-417.52136	-417.52136	-434.6453885076058	-434.6453885076058	-434.6453885076058	-434.6453885076058	-417.52136	-417.52136	-434.6453885076058	-434.6453885076058	-434.6453885076058	-434.6453885076058	-432.5947568862449	-432.5947568862449	-432.5947568862449	-432.5947568862449	470.5162299864317	-432.5947568862449	-432.5947568862449	-432.5947568862449	-432.5947568862449	-432.5947568862449	-432.5947568862449	-432.5947568862449	-432.5947568862449	-432.5947568862449	-432.5947568862449	-432.5947568862449	-432.5947568862449	-432.5947568862449	-432.5947568862449	43.648074697664356	42.09519586543546	40.54231703320633	39.76587761709192	38.98943820097743	37.9024230184171	37.43655936874836	35.883680536519435	34.330801704290394	31.22504403983217	28.119286375374255	-438.9175377187742	-437.2086780343068	-435.4998183498395	-434.6453885076058	-433.7909586653721	-432.5947568862449	-432.0820989809048	-430.37323929643736	-428.66437961197005	-425.24666024303536	-432.5947568862449	-432.5947568862449	-432.5947568862449	-432.5947568862449	-432.5947568862449	-432.5947568862449	-432.5947568862449	-432.5947568862449	-432.5947568862449	-432.5947568862449	-432.5947568862449	-432.5947568862449	-432.5947568862449	-432.5947568862449	-432.5947568862449	-432.5947568862449	-432.5947568862449	-432.5947568862449	-432.5947568862449	-432.5947568862449	-434.6453885076058	-414.7815171021298	-414.7815171021298	-432.5947568862449	-432.5947568862449	-432.5947568862449	-432.5947568862449	-434.6453885076058	-434.6453885076058	-417.52136	-417.52136	-417.52136	-250.77814404305346		0.7082147880703444	0	-251.4863588311238																								-417.52136
52. acetate72: acetic acid (g)	acetate72: acetic acid (g)	acetic acid (g)	C2H4O2	90	52	acetic acid (g)	94				2	4	0	2	0	0	0	0		0	8	8	60.019999999999996		£	-374				-	-374.2	-	-	-	-	-	-	-	-	-	-		-	-		-	-432.2	-432.35	£		-	-	-	-	-	-	-432.25	-103.22	-431.87248	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-374	-374	Z	0				acetate72: acetic acid (g)	-431.87248	P		81.03225319074522	81.01320310897552	81.01320310897553	-210.93358453157273	-210.93358453157273		-100	-210.9335845315727	-210.9335845315727	0	-231.29976243661855												81.03225319074522	81.03225319074522		81.03225319074522	288.0522579748937		-371.67073701157136	135.24251188668495	182.99712305908236	232.65621345941034	288.01171386829037	346.84069052607913	406.703731584853	469.8488667189366	-371.67073701157136	-205.41383235982997	-205.41383235982997	-205.41383235982997	98.82644289309067	81.01320310897552	81.01320310897552	81.01320310897552	288.01171386829037	288.01171386829037	288.01171386829037	-374	100.42466589242528	81.01320310897552	81.01320310897552	-210.9370341679339							52. acetate72: acetic acid (g)	-374	Z	-279.433148198357	-256.60111018821596	-233.76907217807494	-210.9370341679339	-1.3841537523763268	-188.10499615779284	-165.27295814765182	-142.44092013751077	-210.93703416793397	-188.10499615779293	-142.44092013751077	-165.2729581476519	-256.601110188216	-233.769072178075	-210.93703416793397	-188.10499615779293	-165.2729581476519	-210.93358453157273	-199.73077591716395	-201.9733388780208	-214.17573392901278	-199.73077591716395	-201.9733388780208	-214.17573392901278	-214.17573392901278	100.42466589242525	83.30063738481948	83.30063738481948	83.28723761709193	83.28723761709193	-214.17573392901278	100.42466589242525	83.30063738481948	83.30063738481948	83.28723761709193	83.28723761709193	81.02714219319722	81.01320310897552	81.02714219319724	81.01320310897553	0.019050081769677263	81.01320310897555	81.01320310897555	81.01320310897555	81.01320310897552	81.01320310897557	81.01320310897552	81.01320310897555	81.01320310897556	81.01320310897556	81.01320310897556	81.01320310897553	81.01320310897559	81.01320310897553	81.01320310897556	88.02480950900099	86.12978075223735	84.23475199547366	83.28723761709193	82.33972323871014	81.01320310897552	80.44469448194644	78.54966572518283	76.65463696841928	72.86457945489175	69.0745219413646	88.02480950900099	86.12978075223737	84.23475199547366	83.28723761709193	82.33972323871014	81.01320310897553	80.44469448194644	78.54966572518283	76.65463696841928	72.86457945489175	81.01320310897552	81.01320310897552	81.01320310897552	81.01320310897552	81.01320310897552	81.01320310897553	81.01320310897553	81.01320310897553	81.01320310897553	81.01320310897553	81.01320310897552	81.01320310897552	81.01320310897552	81.01320310897552	81.01320310897552	81.01320310897553	81.01320310897553	81.01320310897553	81.01320310897553	81.01320310897553	83.25597149239422	-205.41383235982997	98.79391836323995	80.98067857912481	80.98067857912481	80.98067857912481	80.98067857912481	83.25597149239422	83.25597149239422	-233.769072178075	-233.769072178075	100.38	-207.66736395249504		0.7082147880703444	0	-208.37557874056537																								-374
53. ACETOACETATE	ACETOACETATE			91	53		95																0																																																					0				ACETOACETATE																													0	0		0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0												53. ACETOACETATE																																											0
54. acetoacetate-species Alberty has wrong charge of zero with 5 H, should be -1 with 5H as here	acetoacetate-species Alberty has wrong charge of zero with 5 H, should be -1 with 5H as here	acetoacetate-species Alberty has wrong charge of zero with 5 H, should be -1 with 5H as here	C4H5O3 -	92	54	acetoacetate-species Alberty has wrong charge of zero with 5 H, should be -1 with 5H as here	96				4	5	0	3	0	0	0	-1		0	16	16	101.03999999999999		£	-				-	-	-	-	-	-115	-481.16	-	-	-	-	-		-482.49	-		-	-	-	£		-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-482.49	-482.49	A	0				acetoacetate-species Alberty has wrong charge of zero with 5 H, should be -1 with 5H as here	-624.2528	X<-P		168.87213956972917	168.84356444707467	168.84356444707467	-279.4666695907301	-279.4666695907301	-278.66	-0.28864608144913984	-279.4666695907301	-279.4666695907301	-0.8096889262641842	-300.6433848451359												168.87213956972917	168.87213956972917		168.87213956972917	582.9121491380262		-476.78430286768406	295.1154217866086	384.68689753669844	478.06733174264934	582.8405859657045	694.5607926865767	808.3491282094195	928.7016518828816	-476.78430286768406	-268.9631720530073	-269.70360864819116	-269.70360864819116	186.65680423118982	168.84356444707467	168.84356444707467	168.84356444707467	582.8405859657045	582.8405859657045	582.8405859657045	-482.49	187.5715684543572	168.84356444707467	168.84356444707467	-279.47098163618153	1.0029102908066516	-286.4	0.3271463064898654	-2.7951345187011256	-3.1222808251909915	-286.8	54. acetoacetate-species Alberty has wrong charge of zero with 5 H, should be -1 with 5H as here	-482.49	A	-365.09112417421045	-336.5510766615342	-308.01102914885786	-279.47098163618153	-1.6042564368617307	-250.93093412350527	-222.39088661082894	-193.85083909815268	-279.47098163618165	-250.93093412350535	-193.85083909815268	-222.39088661082906	-336.55106267553975	-308.0110151628635	-279.47096765018716	-250.93092013751087	-222.39087262483457	-279.4666695907301	-262.03398224542724	-265.5226934286182	-283.51935633753016	-262.0339671630723	-265.5226785711981	-283.51935633753016	-283.51935633753016	188.3812433946269	171.25721488702112	171.36989571354758	171.34979606195628	171.2869427224161	-283.51935633753016	188.3812433946269	171.25721488702112	171.36989571354758	171.34979606195628	171.2869427224161	168.8644730734072	168.84356444707467	168.8644730734072	168.84356444707467	-17.784664661460624	186.6568042311898	180.7190576364848	174.7813110417798	168.84356444707467	162.90581785236967	156.96807125766455	151.03032466295954	186.6568042311898	180.7190576364848	174.7813110417798	168.84356444707467	162.90581785236967	156.96807125766455	151.03032466295954	176.56429881440414	174.47955458567282	172.39341303510653	171.34979606195628	170.30580311573206	168.84356444707467	168.21665378057577	166.12589398266437	164.03345267502428	159.8432413426639	155.6454514077075	176.56429881440414	174.47955458567282	172.39341303510653	171.34979606195628	170.30580311573206	168.84356444707467	168.21665378057577	166.1258939826644	164.03345267502428	159.8432413426639	169.5840010422585	168.93378745932537	168.84356444707467	168.77679490344585	168.72386281438614	169.5840010422585	168.93378745932537	168.84356444707467	168.77679490344585	168.72386281438614	168.84356444707467	168.84356444707467	168.84356444707467	168.84356444707467	168.84356444707467	168.84356444707467	168.84356444707467	168.84356444707467	168.84356444707467	168.84356444707467	171.2400566606791	-269.8232954234596	186.48833066114526	168.6750908770301	168.7280220517783	168.7947904420772	169.5352142474824	171.2400566606791	171.2400566606791	-308.0110151628635	-308.0110151628635	187.50458360171376	-271.95714024085623		0.7082147880703444	-0.1770536970175861	-272.84240872594415															0.001			-						-482.49				-
55. acetoacetic acid	acetoacetic acid	acetoacetic acid	C4H6O3	93	55	acetoacetic acid	97				5	6	0	3	0	0	0	0		0	20	20	114.05	-512.2	-	-				-	-	-	-	-	-	-	-	-	-	-	-		-	-		-	-	-	-		-	-	-	-	-	-	-	-149.2	-624.2528	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-512.2	-512.2	E	0				acetoacetic acid	-624.2528	P		180.27102838855595																						180.27102838855595	180.27102838855595		180.27102838855595	697.8210403489271		-507.69007680697644	315.81572521017495	435.2022531411685	559.3499791419885	697.7387301641886	844.8111718086604	994.4687744555952	1152.331612290804	-507.69007680697644	-258.3047198293644	-258.3047198293644	-258.3047198293644	198.0556930500166	180.24245326590145	180.24245326590145	180.24245326590145	697.7387301641886	697.7387301641886	697.7387301641886	-512.2	199.4369988386378			-267.6055512519009							55. acetoacetic acid	-512.2	E	-370.34972229753555	-336.101665282324	-301.85360826711246	-267.6055512519009	-1.6736445770471489	-233.35749423668932	-199.10943722147778	-164.86138020626623			-164.86138020626623																																													186.56457362431394	184.85589244636463	183.14721126841536	182.2928706794408	181.43853009046606	180.24245326590145	179.72984891251673	178.02116773456754	176.3124865566182	172.89512420071924	169.47776184482072
56. ACETOACETYLCoA	ACETOACETYLCoA			94	56		98																0																																																					0				ACETOACETYLCoA																													0	0		0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0												56. ACETOACETYLCoA																																											0
57. acetoacetylcoA-species	acetoacetylcoA-species	acetoacetylcoA-species	AcetoacetylCoA	95	57	acetoacetylcoA-species	99				25	36	7	18	3	1	0	0		-6	92	156	847.29	-3489.5																																															0.001	-17.813239784115144	-3489.5	-3489.5	E	0				acetoacetylcoA-species	-4361.875	X<-Pacid		762.4443511402236																						762.4443511402236	762.4443511402236		762.4443511402236	4387.164445182324		-3454.388478953547	2006.3793768718783	2757.7686545115357	3533.7706268890893	4386.053896829523	5290.318968989157	6210.414287024856	7171.886796993972	-3454.388478953547	-1958.0763370878744	-1958.0763370878744	-1958.0763370878744	780.0861401884113	762.2729004042961	2141.983559907644	2292.1775165096465	4879.658901001083	2549.071707108839	4386.053896829523	-3489.5	780.3219930318273	222.56960046090964	222.56960046090964	-2021.933307511405		-1892.5				-1895.4	57. acetoacetylcoA-species	-3489.5	E	-2638.398333785213	-2432.9099916939435	-2227.4216496026743	-2021.933307511405	-1.3770867952507495	-1816.4449654201355	-1610.9566233288663	-1405.4682812375968	-81.49129270991745	-52.95124519724115	-1405.4682812375968	-24.411197684564854	-138.57138773527004	-110.03134022259374	-81.49129270991745	-52.95124519724115	-24.411197684564854	-81.4869806644659	-54.07115059409037	-59.556818155634375	-85.53966741126595	-54.07115059409037	-59.556818155634375	-85.53966741126595	-85.53966741126595	229.06073241017208	211.9367039025663	211.9367039025663	211.92330413483876	211.92330413483876	-85.53966741126595	229.06073241017208	211.9367039025663	211.9367039025663	211.92330413483876	211.92330413483876	222.58353954513134	222.56960046090964	222.58353954513134	222.56960046090964	557.6879904634291	204.75636067679451	210.69410727149958	216.63185386620464	222.56960046090964	228.50734705561476	234.44509365031976	240.38284024502482	204.75636067679451	210.69410727149958	216.63185386620464	222.56960046090964	228.50734705561476	234.44509365031976	240.38284024502482	1078.1544950219616	952.1236436590468	826.0927922961313	763.077366614674	700.0619409332154	611.8403449791743	574.0310895703003	448.0002382073853	321.96938684447025	69.9076841186365	-182.15401860719268	189.74352012219077	198.61543372724998	207.48734733230916	211.92330413483876	216.35926093736828	222.56960046090964	225.23117454242742	234.10308814748672	242.9750017525458	260.718828962664	222.56960046090964	222.56960046090964	222.56960046090964	222.56960046090964	222.56960046090964	222.56960046090964	222.56960046090964	222.56960046090964	222.56960046090964	222.56960046090964	222.56960046090964	222.56960046090964	222.56960046090964	222.56960046090964	222.56960046090964	222.56960046090964	222.56960046090964	222.56960046090964	222.56960046090964	222.56960046090964	211.89203801014105	-63.857435007895845	240.35031571517408	222.53707593105892	222.53707593105892	222.53707593105892	222.53707593105892	211.89203801014105	211.89203801014105	-110.03134022259374	-110.03134022259374	229.82574145801652	-1978.35812142186		6.3739330926331	0	-1984.732054514493															0.001			-						-3489.5				-
58. acetoacetylcoA-species	acetoacetylcoA-species	acetoacetylcoA-species	AcetoacetylCoA	96	58	acetoacetylcoA-species	100				4	5	0	2	0	0	0	0		1	17	17	85.03999999999999		£	-				-	-	-	-	-	-	-	-	-	-	-	-		-285.32	-		-	-	-	£		-	-	-	-	-	-	_	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-285.32	-285.32	A	0				acetoacetylcoA-species	-624.2528	X<-Pacid		222.58865054267935	222.56960046090964	222.56960046090964	-81.4869806644659	-81.4869806644659	-81.49	0.00370529808499942	-81.48698066446589	-81.48698066446589	0	-102.66369591887172												222.58865054267935	222.58865054267935		222.58865054267935	636.6286601109763		-271.6785658225726	313.2149782322133	414.6619471717132	519.9178745670743	636.5666219795394	760.1623218898219	885.8261506020748	1018.0541674649469	-271.6785658225726	-63.857435007895845	-63.857435007895845	-63.857435007895845	240.3828402450248	222.56960046090964	222.56960046090964	222.56960046090964	636.5666219795394	636.5666219795394	636.5666219795394	-285.32	229.8704073504418	222.56960046090964	222.56960046090964	-81.49129270991736	1.0000158634178105	-1892.5				-1895.4	58. acetoacetylcoA-species	-285.32	A	-167.11143524794625	-138.57138773526995	-110.03134022259366	-81.49129270991736	-3.7314409078651254	-52.951245197241064	-24.41119768456474	4.128849828111527	-81.49129270991745	-52.95124519724115	4.128849828111527	-24.411197684564854	-138.57138773527004	-110.03134022259374	-81.49129270991745	-52.95124519724115	-24.411197684564854	-81.4869806644659	-54.07115059409037	-59.556818155634375	-85.53966741126595	-54.07115059409037	-59.556818155634375	-85.53966741126595	-85.53966741126595	229.06073241017208	211.9367039025663	211.9367039025663	211.92330413483876	211.92330413483876	-85.53966741126595	229.06073241017208	211.9367039025663	211.9367039025663	211.92330413483876	211.92330413483876	222.58353954513134	222.56960046090964	222.58353954513134	222.56960046090964	17.83228986588483	204.75636067679451	210.69410727149958	216.63185386620464	222.56960046090964	228.50734705561476	234.44509365031976	240.38284024502482	204.75636067679451	210.69410727149958	216.63185386620464	222.56960046090964	228.50734705561476	234.44509365031976	240.38284024502482	189.74352012219077	198.61543372724998	207.48734733230916	211.92330413483876	216.35926093736828	222.56960046090964	225.23117454242742	234.1030881474867	242.9750017525458	260.718828962664	278.46265617278243	189.74352012219077	198.61543372724998	207.48734733230916	211.92330413483876	216.35926093736828	222.56960046090964	225.23117454242742	234.10308814748672	242.9750017525458	260.718828962664	222.56960046090964	222.56960046090964	222.56960046090964	222.56960046090964	222.56960046090964	222.56960046090964	222.56960046090964	222.56960046090964	222.56960046090964	222.56960046090964	222.56960046090964	222.56960046090964	222.56960046090964	222.56960046090964	222.56960046090964	222.56960046090964	222.56960046090964	222.56960046090964	222.56960046090964	222.56960046090964	211.89203801014105	-63.857435007895845	240.35031571517408	222.53707593105892	222.53707593105892	222.53707593105892	222.53707593105892	211.89203801014105	211.89203801014105	-110.03134022259374	-110.03134022259374	229.82574145801652	-66.67434949872715		0.8852684850879307	0	-67.55961798381509															0.001			-						-285.32				-
59. ACETONE	ACETONE			97	59		101																0																																																					0				ACETONE																													0	0		0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0												59. ACETONE																																											0
60. acetone-species (aq)	acetone-species (aq)	acetone-species (aq)	C3H6O	98	60	acetone-species (aq)	102				3	6	0	1	0	0	0	0		4	16	16	58.03	-160.1	-38.17	-	-159.70328			-161.17	-	-	-	-	-38.52	-161.16768000000002	-	-	-	-	-		-159.7	-		-	-	-	-52.99	-221.71016000000003	-	-	-	-	-	-	-221.71	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-159.7	-159.7	AW	0				acetone-species (aq)	-221.71	AW		226.49757057021654	226.48804552933169	226.48804552933169	84.89962320264092	84.89962320264092	84.9	4.4381511350444214E-4	84.89962320264091	84.89962320264091	0	62.9123705988751												226.49757057021654	226.49757057021654		226.49757057021654	537.0275777464393		-157.20420929062553	236.57904955943522	331.96195269685154	430.2015746761637	536.985811668304	648.9802630338072	762.5258110007884	880.9945000807339	-157.20420929062553	92.18114768698652	92.18114768698652	92.18114768698652	244.30128531344684	226.48804552933169	226.48804552933169	226.48804552933169	536.985811668304	536.985811668304	536.985811668304	-159.7	240.57529877827875	226.48804552933169	226.48804552933169	84.89444874809917	0.9999346142296721	84.4	0.002239349788862884	-0.19945837793665458	-0.20169772772551747	83.7	60. acetone-species (aq)	-159.7	AW	-17.849722297535493	16.39833471767605	50.64639173288762	84.8944487480992	1.6679903563810805	119.14250576331074	153.39056277852228	187.63861979373382	84.89444874809908	119.14250576331062	187.63861979373382	153.39056277852217	16.398334717675965	50.64639173288751	84.89444874809908	119.14250576331062	153.39056277852217	84.89962320264092	100.4562064076685	97.34188790970029	80.03639910648087	100.4562064076685	97.34188790970029	80.03639910648087	80.03639910648087	237.3365990171999	220.21257050959412	220.21257050959412	220.20587062573034	220.20587062573034	80.03639910648087	237.3365990171999	220.21257050959412	220.21257050959412	220.20587062573034	220.20587062573034	226.49501507144254	226.48804552933169	226.49501507144254	226.48804552933169	71.26248417734541	155.23508639287112	178.98607277169134	202.73705915051153	226.48804552933169	250.23903190815193	273.99001828697214	297.7410046657924	155.23508639287112	178.98607277169134	202.73705915051153	226.48804552933169	250.23903190815193	273.99001828697214	297.7410046657924	207.1180062432273	212.35315199622855	217.58829774922972	220.20587062573034	222.82344350223093	226.48804552933169	228.05858925523208	233.29373500823334	238.5288807612345	248.99917226723676	259.4694637732392	207.1180062432273	212.35315199622855	217.58829774922972	220.20587062573034	222.82344350223093	226.48804552933169	228.05858925523208	233.29373500823337	238.5288807612345	248.99917226723676	226.48804552933169	226.48804552933169	226.48804552933169	226.48804552933169	226.48804552933169	226.48804552933169	226.48804552933169	226.48804552933169	226.48804552933169	226.48804552933169	226.48804552933169	226.48804552933169	226.48804552933169	226.48804552933169	226.48804552933169	226.48804552933169	226.48804552933169	226.48804552933169	226.48804552933169	226.48804552933169	220.1902375633815	92.18114768698652	244.28502304852148	226.47178326440633	226.47178326440633	226.47178326440633	226.47178326440633	220.1902375633815	220.1902375633815	50.64639173288751	50.64639173288751	240.55296583206606	88.80085029798896	28.52	1.0623221821055167	0	87.73852811588344															0.001									-159.7
61. acetone-species (aq)	acetone-species (aq)	acetone-species (aq)	C3H6O	99	61	acetone-species (aq)	103				3	6	0	1	0	0	0	0		4	16	16	58.03	-160.1	-38.17	-	-159.70328			-161.17	-	-	-	-	-38.52	-161.16768000000002	-	-	-	-	-		-159.7	-		-	-	-	-52.99	-221.71016000000003	-	-	-	-	-	-	-221.71	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-159.7	-159.7	T	0				acetone-species (aq)	-221.71	T->A		226.49757057021654	226.48804552933169	224.95888067942394	84.89962320264092	84.89962320264092		-100	84.89962320264091	83.42962320264091	0	61.4423705988751												226.49757057021654	226.49757057021654		226.49757057021654	537.0275777464393		-157.20420929062553	236.57904955943522	331.96195269685154	430.2015746761637	536.985811668304	648.9802630338072	762.5258110007884	880.9945000807339	-157.20420929062553	92.18114768698652	92.18114768698652	92.18114768698652	244.30128531344684	226.48804552933169	226.48804552933169	226.48804552933169	536.985811668304	536.985811668304	536.985811668304	-161.17	239.10529877827875	224.95888067942394	224.95888067942394	83.42444874809917		84.4		0.3935329415763663		83.7	61. acetone-species (aq)	-161.17	T	-19.319722297535492	14.928334717676051	49.17639173288762	84.8944487480992	1.6679903563810805	119.14250576331074	153.39056277852228	187.63861979373382	84.89444874809908	119.14250576331062	187.63861979373382	151.92056277852217	14.928334717675966	49.17639173288751	83.42444874809908	117.67250576331062	151.92056277852217	83.42962320264093	98.91225034528381	95.81272305979255	78.56639910648087	98.91225034528381	95.81272305979255	78.56639910648087	78.56639910648087	235.8665990171999	218.74257050959412	218.74257050959412	218.73587062573034	218.73587062573034	78.56639910648087	235.8665990171999	218.74257050959412	218.74257050959412	218.73587062573034	218.73587062573034	224.9658502215348	224.95888067942394	224.9658502215348	224.95888067942394	72.79164902725316	153.70592154296338	177.4569079217836	201.20789430060378	224.95888067942394	248.70986705824416	272.46085343706443	296.2118398158846	153.70592154296338	177.4569079217836	201.20789430060378	224.95888067942394	248.70986705824416	272.46085343706443	296.2118398158846	205.77126634720182	210.95710805861324	216.14294977002464	218.73587062573034	221.328791481436	224.95888067942394	226.51463319284738	231.70047490425884	236.8863166156702	247.25800003849287	257.62968346131566	205.77126634720182	210.95710805861324	216.14294977002464	218.73587062573034	221.328791481436	224.95888067942394	226.51463319284738	231.70047490425887	236.8863166156702	247.25800003849287	224.95888067942394	224.95888067942394	224.95888067942394	224.95888067942394	224.95888067942394	224.95888067942394	224.95888067942394	224.95888067942394	224.95888067942394	224.95888067942394	224.95888067942394	224.95888067942394	224.95888067942394	224.95888067942394	224.95888067942394	224.95888067942394	224.95888067942394	224.95888067942394	224.95888067942394	224.95888067942394	218.7202375633815	90.65198283707878	242.75585819861374	224.94261841449858	224.94261841449858	224.94261841449858	224.94261841449858	218.7202375633815	218.7202375633815	49.17639173288751	49.17639173288751	239.08296583206607	88.80085029798896		1.0623221821055167	0	87.73852811588344
62. acetone-species (aq)	acetone-species (aq)	acetone-species (aq)	C3H6O	100	62	acetone-species (aq)	104				3	6	0	1	0	0	0	0		4	16	16	58.03	-160.1																																															0.001	-17.813239784115144	-160.1	-160.1	E	0				acetone-species (aq)	-221.71	T->A		226.08147129133008																						226.08147129133008	226.08147129133008		226.08147129133008	536.6114784675528		-157.620308569512	236.16295028054876	331.5458534179651	429.78547539727725	536.5697123894175	648.5641637549207	762.1097117219019	880.5784008018475	-157.620308569512	91.76504840810006	91.76504840810006	91.76504840810006	243.88518603456038	226.07194625044522	226.07194625044522	226.07194625044522	536.5697123894175	536.5697123894175	536.5697123894175	-160.1	240.17529877827874			84.49444874809916		84.4		-0.03810019575623832			62. acetone-species (aq)	-160.1	E	-18.2497222975355	15.998334717676045	50.246391732887616	84.49444874809916	1.6756961509428885	118.74250576331073	152.99056277852227	187.23861979373382			187.23861979373382																														226.08147129133008															206.75154640757412	211.97327609483662	217.1950057820991	219.80587062573034	222.41673546936156	226.07194625044522	227.638465156624	232.86019484388652	238.08192453114899	248.52538390567378	258.96884328019877
63. acetone-species (g)	acetone-species (g)	acetone-species (g)	C3H6O	101	63	acetone-species (g)	108				3	6	0	1	0	0	0	0		4	16	16	58.03		-	-				-	-152.7	-	-	-	-	-	-	-	-	-	-		-	-		-	-217.1	-	-		-	-	-	-	-	-	-	-51.9	-217.1496	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-152.7	-152.7	R	0				acetone-species (g)	-221.71	X<-gas		233.7793079507297	233.76978290984485	234.78018009247106	91.89962320264092	91.89962320264092		-100	91.89962320264091	91.89962320264091	0	69.9123705988751												233.7793079507297	233.7793079507297		233.7793079507297	544.3093151269525		-149.92247191011236	243.86078693994838	339.2436900773647	437.4833120566769	544.2675490488172	656.2620004143205	769.8075483813016	888.2762374612471	-149.92247191011236	99.46288506749968	99.46288506749968	99.46288506749968	251.58302269396	233.76978290984485	233.76978290984485	233.76978290984485	544.2675490488172	544.2675490488172	544.2675490488172	-152.7	247.57529877827875	234.78018009247106	234.78018009247106	91.89444874809917							63. acetone-species (g)	-152.7	R	-10.849722297535493	23.39833471767605	57.64639173288762	91.89444874809917	1.543998153703114	126.14250576331074	160.39056277852228	194.63861979373382	91.89444874809908	126.14250576331062	194.63861979373382	160.39056277852217	23.398334717675965	57.64639173288751	91.89444874809908	126.14250576331062	160.39056277852217	91.89962320264092	109.07137461159269	105.63402247283966	87.03639910648087	109.07137461159269	105.63402247283966	87.03639910648087	87.03639910648087	244.3365990171999	227.21257050959412	227.21257050959412	227.20587062573034	227.20587062573034	87.03639910648087	244.3365990171999	227.21257050959412	227.21257050959412	227.20587062573034	227.20587062573034	234.7871496345819	234.78018009247106	234.7871496345819	234.78018009247106	70.2520869947192	163.5272209560105	187.2782073348307	211.0291937136509	234.78018009247106	258.53116647129133	282.2821528501115	306.03313922893176	163.5272209560105	187.2782073348307	211.0291937136509	234.78018009247106	258.53116647129133	282.2821528501115	306.03313922893176	213.53105336715822	219.0009802705871	224.4709071740159	227.20587062573034	229.94083407744475	233.76978290984485	235.41076098087353	240.88068788430246	246.35061478773125	257.2904685945888	268.2303224014465	211.426059236687	217.73798379230436	224.04990834792167	227.20587062573034	230.36183290353898	234.78018009247106	236.67375745915626	242.98568201477366	249.29760657039097	261.92145568162556	234.78018009247106	234.78018009247106	234.78018009247106	234.78018009247106	234.78018009247106	234.78018009247106	234.78018009247106	234.78018009247106	234.78018009247106	234.78018009247106	234.78018009247106	234.78018009247106	234.78018009247106	234.78018009247106	234.78018009247106	234.78018009247106	234.78018009247106	234.78018009247106	234.78018009247106	234.78018009247106	227.1902375633815	100.47328225012589	252.57715761166085	234.7639178275457	234.7639178275457	234.7639178275457	234.7639178275457	227.1902375633815	227.1902375633815	57.64639173288751	57.64639173288751	247.55296583206606	96.08258767850212		1.0623221821055167	0	95.0202654963966
64. acetone-species (l)	acetone-species (l)	acetone-species (l)	C3H6O	102	64	acetone-species (l)	106				3	6	0	1	0	0	0	0		4	16	16	58.03		-36.7	-	-153.55280000000002			-	-	-	-	-	-37.18	-155.56112000000002	-	-	-	-	-		-	-		-	-284.4	-	-58.99	-246.81416000000002	-	-	-	-	-59.34	-248.27856000000003	-	-59.27	-247.98568000000003	-	-	-	-	-	-	-	-	-	-	-	1	0	-153.55280000000002	-153.55280000000002	W	0				acetone-species (l)	-246.81416000000002	W		251.7158212548851	251.70629621400025	251.70629621400025	91.0468232026409	91.0468232026409		-100	91.04682320264088	91.04682320264088	0	86.18359910648084												251.7158212548851	251.7158212548851		251.7158212548851	562.2458284311078		-149.79919839007212	261.7973002441038	357.1802033815201	455.4198253608323	562.2040623529726	674.1985137184759	787.7440616854569	906.2127507654025	-149.79919839007212	99.58615858753993	99.58615858753993	99.58615858753993	251.70629621400025	251.70629621400025	251.70629621400025	251.70629621400025	562.2040623529726	562.2040623529726	562.2040623529726	-153.55280000000002	246.72249877827872	251.70629621400025	251.70629621400025	91.04164874809913							64. acetone-species (l)	-153.55280000000002	W	-11.702522297535523	22.54553471767602	56.79359173288759	91.04164874809913	1.7648425167623152	125.2897057633107	159.53776277852225	193.7858197937338	91.04164874809905	125.2897057633106	193.7858197937338	159.53776277852214	22.545534717675935	56.79359173288748	91.04164874809905	125.2897057633106	159.53776277852214	91.0468232026409	108.17567003336023	104.7468988102537	86.18359910648084	108.17567003336023	104.7468988102537	86.18359910648084	86.18359910648084	243.48379901719986	243.48379901719986	243.48379901719986	243.47709913333608	243.47709913333608	86.18359910648084	243.48379901719986	243.48379901719986	243.48379901719986	243.47709913333608	243.47709913333608	251.7132657561111	251.70629621400025	251.7132657561111	251.70629621400025	71.26248417734541	180.4533370775397	204.2043234563599	227.9553098351801	251.70629621400025	275.4572825928205	299.2082689716407	322.9592553504609	180.4533370775397	204.2043234563599	227.9553098351801	251.70629621400025	275.4572825928205	299.2082689716407	322.9592553504609	226.33293854861896	233.1906027825058	240.04826701639269	243.47709913333608	246.90593125027945	251.70629621400025	253.7635954841663	260.62125971805324	267.47892395194003	281.1942524197136	294.9095808874874	226.33293854861896	233.1906027825058	240.04826701639269	243.47709913333608	246.90593125027945	251.70629621400025	253.7635954841663	260.62125971805324	267.47892395194003	281.1942524197136	251.70629621400025	251.70629621400025	251.70629621400025	251.70629621400025	251.70629621400025	251.70629621400025	251.70629621400025	251.70629621400025	251.70629621400025	251.70629621400025	251.70629621400025	251.70629621400025	251.70629621400025	251.70629621400025	251.70629621400025	251.70629621400025	251.70629621400025	251.70629621400025	251.70629621400025	251.70629621400025	243.46146607098723	99.58615858753993	251.6900339490749	251.6900339490749	251.6900339490749	251.6900339490749	251.6900339490749	243.46146607098723	243.46146607098723	56.79359173288748	56.79359173288748	246.70016583206603	96.20586119854237		1.0623221821055167	0	95.14353901643685																								-153.55280000000002
65. ACETONITRILE	ACETONITRILE			112	65																		0																																																					0				ACETONITRILE																													0	0		0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0												65. ACETONITRILE																																											0
66. acetonitrile (g)	acetonitrile (g)	acetonitrile (g)	C2H3N	113	66	acetonitrile (g)	123				2	3	1	0	0	0	0	0		0	8	16	41.03		£	82.58				-	91.9	-	-	-	-		-	-	-	-	-		-	-		-	74	65.23	£		-	-	-	-	-		-	44.1	184.51440000000002	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	82.58	82.58	Z	97.0688	23.2	-14.488799999999998		acetonitrile (g)	65.23	Z		190.15774492639136	190.15774492639136	190.15774492639136	204.87981160132045	204.87981160132045		-100	204.87981160132045	204.87981160132045	0	185.32417104563467												190.15774492639136	190.15774492639136		190.15774492639136	326.66767903304816		83.27830622170049	120.43233375581829	186.00018471233085	253.472514896774	326.64125508976923	403.28347153167306	480.95975237456213	561.9181272927608	83.27830622170049	207.9709847105065	207.9709847105065	207.9709847105065	207.9709847105065	190.15774492639136	190.15774492639136	190.15774492639136	397.15625568570624	64.21522798681428	326.64125508976923	82.58	204.87722437404958	190.15774492639136	190.15774492639136	204.87722437404958							66. acetonitrile (g)	82.58	Z	153.50513885123223	170.629167358838	187.7531958664438	204.87722437404958	-0.07184536735417933	222.00125288165538	239.12528138926115	256.2493098968669	204.87722437404955	222.00125288165532	256.2493098968669	239.1252813892611	170.62916735883798	187.75319586644375	204.87722437404955	222.00125288165532	239.1252813892611	204.87981160132045	211.9711167876008	210.5513548218634	202.44819955324044	211.9711167876008	210.5513548218634	202.44819955324044	202.44819955324044	202.44819955324044	185.32417104563467	185.32417104563467	185.32417104563467	185.32417104563467	202.44819955324044	202.44819955324044	185.32417104563467	185.32417104563467	185.32417104563467	185.32417104563467	190.15774492639136	190.15774492639136	190.15774492639136	190.15774492639136	53.439719352345435	136.71802557404592	154.53126535816108	172.34450514227623	190.15774492639136	207.9709847105065	225.78422449462167	243.59746427873685	136.71802557404592	154.53126535816108	172.34450514227623	190.15774492639136	207.9709847105065	225.78422449462167	243.59746427873685	175.2542254607248	179.28220369468875	183.3101819286527	185.32417104563467	187.33816016261662	190.15774492639136	191.36613839658054	195.39411663054454	199.4220948645084	207.47805133243628	215.53400780036415	175.2542254607248	179.28220369468875	183.3101819286527	185.32417104563467	187.33816016261662	190.15774492639136	191.36613839658054	195.39411663054454	199.4220948645084	207.47805133243628	190.15774492639136	190.15774492639136	190.15774492639136	190.15774492639136	190.15774492639136	190.15774492639136	190.15774492639136	190.15774492639136	190.15774492639136	190.15774492639136	190.15774492639136	190.15774492639136	190.15774492639136	190.15774492639136	190.15774492639136	190.15774492639136	190.15774492639136	190.15774492639136	190.15774492639136	190.15774492639136	185.32417104563467	207.9709847105065	207.9709847105065	190.15774492639136	190.15774492639136	190.15774492639136	190.15774492639136	185.32417104563467	185.32417104563467	187.75319586644375	187.75319586644375	204.87722437404955	206.28083601600773		0.5311610910527583	0	205.74967492495497																								82.58
67. acetonitrile (l)	acetonitrile (l)	acetonitrile (l)	C2H3N	114	67	acetonitrile (l)	120				2	3	1	0	0	0	0	0		0	8	16	41.03		£	77.22				-	86.5	-	-	-	-		-	-	-	-	-		-	-		-	40.6	31.38	£		-	-	-	-	-		-	36.1	151.04240000000001	-	-	-	-	-	-	-	-	-	-	-	1	0	77.22	77.22	Z	97.0688	23.2	-19.848799999999997		acetonitrile (l)	31.38	Z		203.7576558491951	203.7576558491951	203.7576558491951	199.51981160132044	199.51981160132044		-100	199.51981160132044	199.51981160132044	0	197.08819955324043												203.7576558491951	203.7576558491951		203.7576558491951	340.2675899558519		79.06497736038907	134.03224467862202	199.6000956351346	267.07242581957775	340.241166012573	416.88338245447676	494.5596632973659	575.5180382155646	79.06497736038907	203.7576558491951	203.7576558491951	203.7576558491951	203.7576558491951	203.7576558491951	203.7576558491951	203.7576558491951	410.75616660850994	77.81513890961801	340.241166012573	77.22	199.5172243740496	203.7576558491951	203.7576558491951	199.5172243740496							67. acetonitrile (l)	77.22	Z	148.14513885123225	165.26916735883802	182.39319586644382	199.5172243740496	0.021253460639546844	216.64125288165536	233.76528138926113	250.8893098968669	199.51722437404953	216.6412528816553	250.8893098968669	233.76528138926108	165.269167358838	182.39319586644376	199.51722437404953	216.6412528816553	233.76528138926108	199.51981160132044	208.04445571096153	206.338025960552	197.08819955324043	208.04445571096153	206.338025960552	197.08819955324043	197.08819955324043	197.08819955324043	197.08819955324043	197.08819955324043	197.08819955324043	197.08819955324043	197.08819955324043	197.08819955324043	197.08819955324043	197.08819955324043	197.08819955324043	197.08819955324043	203.7576558491951	203.7576558491951	203.7576558491951	203.7576558491951	53.439719352345435	150.31793649684965	168.1311762809648	185.94441606507996	203.7576558491951	221.57089563331024	239.3841354174254	257.1973752015406	150.31793649684965	168.1311762809648	185.94441606507996	203.7576558491951	221.57089563331024	239.3841354174254	257.1973752015406	183.1934989366682	188.7513791832971	194.309259429926	197.08819955324043	199.86713967655487	203.7576558491951	205.42501992318375	210.9829001698127	216.54078041644155	227.65654090969934	238.77230140295714	183.1934989366682	188.7513791832971	194.309259429926	197.08819955324043	199.86713967655487	203.7576558491951	205.42501992318375	210.9829001698127	216.54078041644155	227.65654090969934	203.7576558491951	203.7576558491951	203.7576558491951	203.7576558491951	203.7576558491951	203.7576558491951	203.7576558491951	203.7576558491951	203.7576558491951	203.7576558491951	203.7576558491951	203.7576558491951	203.7576558491951	203.7576558491951	203.7576558491951	203.7576558491951	203.7576558491951	203.7576558491951	203.7576558491951	203.7576558491951	197.08819955324043	203.7576558491951	203.7576558491951	203.7576558491951	203.7576558491951	203.7576558491951	203.7576558491951	197.08819955324043	197.08819955324043	182.39319586644376	182.39319586644376	199.51722437404953	202.0675071546963		0.5311610910527583	0	201.53634606364355																								77.22
68. ACETYLCoA	ACETYLCoA			103	68		109																0																																																					0				ACETYLCoA																													0	0		0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0												68. ACETYLCoA																																											0
69. acetylcoA-species relative to CoA	acetylcoA-species relative to CoA	acetylcoA-species relative to CoA	C23H38N7O17P3S treated as CH3CO·\|·SCoA Note that the charge is wrong but taken the same as in Albert 2006: CoA itself carries an electric charge of approx -4 at pH=7	104	69	acetylcoA-species relative to CoA	110				2	3	0	1	0	0	0	0	CoA	1	9	9	43.019999999999996		£	-				-	-	-	-	-	-	-	-	-	-	-	-		-180.36	-		-	-	-	£		-	-	-	-	-		_	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-180.36	-180.36	A	0				acetylcoA-species relative to CoA	-486	XX		90.95056036918513	90.94103532830027	90.94103532830029	-58.06018839867956	-58.06018839867956	-58.06	-3.2448857771871786E-4	-58.060188398679564	-58.060188398679564	0	-77.61582895436536												90.95056036918513	90.95056036918513		90.95056036918513	297.9705651533336		-168.05854100285092	127.35710432189455	181.04946208899702	236.64629908403006	297.93954608761516	362.7062693401089	428.50705699358787	497.5899387223765	-168.05854100285092	-43.36586251404489	-43.36586251404489	-43.36586251404489	108.75427511241543	90.94103532830027	90.94103532830027	90.94103532830027	297.93954608761516	297.93954608761516	297.93954608761516	-180.36	97.61807440422915	90.94103532830027	90.94103532830027	-58.06277562595044	1.0000478061651814						69. acetylcoA-species relative to CoA	-180.36	A	-109.43486114876777	-92.310832641162	-75.18680413355621	-58.06277562595044	-2.5664177158030297	-40.93874711834465	-23.81471861073888	-6.690690103133107	-58.06277562595048	-40.93874711834471	-6.690690103133107	-23.814718610738936	-92.31083264116204	-75.18680413355627	-58.06277562595048	-40.93874711834471	-23.814718610738936	-58.06018839867956	-36.46494224308847	-40.78549240268801	-60.491800446759584	-36.46494224308847	-40.78549240268801	-60.491800446759584	-60.491800446759584	96.80839946395943	79.68437095635366	79.68437095635366	79.67767107248989	79.67767107248989	-60.491800446759584	96.80839946395943	79.68437095635366	79.68437095635366	79.67767107248989	79.67767107248989	90.94800487041113	90.94103532830027	90.94800487041114	90.94103532830029	17.82276482499998	73.12779554418515	79.06554213889021	85.00328873359527	90.94103532830027	96.87878192300536	102.8165285177104	108.75427511241546	73.12779554418516	79.06554213889022	85.00328873359527	90.94103532830029	96.87878192300538	102.81652851771041	108.75427511241547	56.2123288728848	65.59846575272684	74.98460263256885	79.67767107248989	84.37073951241086	90.94103532830027	93.75687639225288	103.14301327209493	112.52915015193696	131.30142391162093	150.07369767130504	56.212328872884804	65.59846575272684	74.98460263256885	79.67767107248989	84.37073951241086	90.94103532830029	93.75687639225288	103.14301327209493	112.52915015193696	131.30142391162093	90.94103532830027	90.94103532830027	90.94103532830027	90.94103532830027	90.94103532830027	90.94103532830029	90.94103532830029	90.94103532830029	90.94103532830029	90.94103532830029	90.94103532830027	90.94103532830027	90.94103532830027	90.94103532830027	90.94103532830027	90.94103532830029	90.94103532830029	90.94103532830029	90.94103532830029	90.94103532830029	79.66203801014103	-43.36586251404489	108.73801284749007	90.92477306337493	90.92477306337493	90.92477306337493	90.92477306337493	79.66203801014103	79.66203801014103	-75.18680413355627	-75.18680413355627	97.5957414580165	-45.05601120854367		0.5311610910527583	0	-45.58717229959643															0.001			_						-180.36				-
70. ACETYLPHOS PHATE	ACETYLPHOS PHATE			105	70		105																0																																																					0				ACETYLPHOS PHATE																													0	0		0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0												70. ACETYLPHOS PHATE																																											0
71. acetylphos1 2--species	acetylphos1 2--species	acetylphos2--species	C2H3O5P 2-	106	71	acetylphos2--species	112				2	3	0	5	1	0	0	-2		0	8	8	137.99		£	-				-	-	-	-	-	-	-	-	-	-	-	-		-1219.49	-		-	-	-	£		-	-	-	-	-		_	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-1219.49	-1219.49	A	0				acetylphos1 2--species	-1800	XX acetate + phosphate		-331.5595133733618	-331.60713857778615	-331.60713857778615	-1100.4289441037363	-1100.4289441037363		-100	-1100.4289441037363	-1100.4289441037363	-3.238755705056737	-1119.9845846594221	-332.81660288376935	-1.2570895104075248	0.6141697953052039	13.586661608002911								-331.5595133733618	-331.5595133733618		-331.5595133733618	335.5887135352508		-1196.1255190340432	198.02994796437827	239.87546018354675	283.8911073251347	335.29492534931137	393.0266422828372	452.7605681070122	515.8935931125034	-1196.1255190340432	-1071.4328405452372	-1074.3945869259726	-1074.3945869259726	-313.793898793671	-331.60713857778615	128.29641458999652	128.29641458999652	335.29492534931137	335.29492534931137	335.29492534931137	-1219.49	-322.0272811801092	-331.60713857778615	124.4088769471702	-1100.4315313310071							71. acetylphos1 2--species	-1219.49	A	-1151.8036168538245	-1134.6795883462187	-1117.555559838613	-1100.4315313310071	-0.6987004607434958	-1083.3075028234014	-1066.1834743157956	-1049.0594458081898	-1100.4315313310071	-1083.3075028234014	-1049.0594458081898	-1066.1834743157956	-1134.6795324022407	-1117.555503894635	-1100.4314753870292	-1083.3074468794234	-1066.1834183718177	-1100.4289441037363	-1065.258806161869	-1072.2930233453699	-1102.8605561518164	-1065.2587458324492	-1072.2929639156896	-1102.8605561518164	-1102.8605561518164	-316.3595565982213	-333.48358510582705	-333.0328617997212	-333.0663612190401	-333.3177745772009	-1102.8605561518164	-316.3595565982213	-333.48358510582705	-333.0328617997212	-333.0663612190401	-333.3177745772009	-331.5722908672318	-331.60713857778615	-331.5722908672318	-331.60713857778615	-124.64505328438176	-206.91446008898006	-248.47868625191532	-290.04291241485055	-331.60713857778615	-373.1713647407212	-414.73559090365677	-456.299817066592	-206.91446008898006	-248.47868625191532	-290.04291241485055	-331.60713857778615	-373.1713647407212	-414.73559090365677	-456.299817066592	-336.13366083587374	-334.9025135001491	-333.6769554517638	-333.0663612190401	-332.4572708786117	-331.60713857778615	-331.2437439685865	-330.03665890958206	-328.83629988949224	-326.45689671763324	-324.1078079561588	-336.13366083587374	-334.9025135001491	-333.6769554517637	-333.0663612190401	-332.4572708786117	-331.60713857778615	-331.2437439685865	-330.03665890958206	-328.83629988949224	-326.45689671763324	-328.6453921970508	-331.24624652878333	-331.60713857778615	-331.87421675230144	-332.0859451085403	-328.6453921970508	-331.24624652878333	-331.60713857778615	-331.87421675230144	-332.0859451085403	-331.60713857778615	-331.60713857778615	-331.60713857778615	-331.60713857778615	-331.60713857778615	-331.60713857778615	-331.60713857778615	-331.60713857778615	-331.60713857778615	-331.60713857778615	-333.3958873877066	-1074.8733340270464	-314.35395721937164	-332.16719700348676	-331.9554723044939	-331.6883987432984	-328.72670352167756	115.26958917514452	-333.3958873877066	-1117.555503894635	-1117.555503894635	-322.13888996719425	-1073.8312040278063		-0.1770536970175861	-0.7082147880703444	-1074.362365118859			-1076.9662365321014	0.2823358766244167	17.060909686187955	-1083.9985167054722	-1073.8312040278063								0.001			_						-1219.49				-
72. acetylphos2 --species	acetylphos2 --species	acetylphos--species	C2H4O5P -	107	72	acetylphos--species	113				2	4	0	5	1	0	0	-1		0	8	8	138.99		£	-				-	-	-	-	-	-	-	-	-	-	-	-		-1269.08	-		-	-	-	£		-	-	-	-	-		_	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-1269.08	-1269.08	A	0				acetylphos2 --species	-1799	XX acetate + phosphate		-339.40013372204066	-339.447758926465	-339.447758926465	-1106.8232734578369	-1106.8232734578369		-100	-1106.8232734578369	-1106.8232734578369	-0.8096889262641842	-1127.1894513628827		6.583530838271315	12.84574051898912									-339.40013372204066	-339.40013372204066		-339.40013372204066	327.74809318657196		-1247.751675331209	172.3760878315842	220.1593466454577	270.11274038175065	327.45430500063253	391.12376852886314	456.7954409477434	525.8662125479395	-1247.751675331209	-1081.4947706794676	-1082.2352072746514	-1082.2352072746514	-321.63451914234986	-339.447758926465	120.45579424131768	120.45579424131768	327.45430500063253	327.45430500063253	327.45430500063253	-1269.08	-328.42247294330014	-339.447758926465	116.56825659849136	-1106.826723094198							72. acetylphos2 --species	-1269.08	A	-1175.3228371246212	-1152.49079911448	-1129.6587611043392	-1106.826723094198	-0.693357481672264	-1083.994685084057	-1061.162647073916	-1038.330609063775	-1106.826723094198	-1083.994685084057	-1038.330609063775	-1061.162647073916	-1152.4907851284859	-1129.6587471183448	-1106.8267091082037	-1083.9946710980626	-1061.1626330879217	-1106.8232734578369	-1071.9351091616588	-1078.9144154255307	-1110.065422855277	-1071.9350940793038	-1078.9144005681108	-1110.065422855277	-1110.065422855277	-323.5644233016818	-340.6884518092876	-340.5757709827611	-340.60927040208	-340.6721237416202	-1110.065422855277	-323.5644233016818	-340.6884518092876	-340.5757709827611	-340.60927040208	-340.6721237416202	-339.41291121591064	-339.447758926465	-339.41291121591064	-339.447758926465	-106.83181350026652	-232.56832022177414	-268.19479979000437	-303.8212793582346	-339.447758926465	-375.07423849469524	-410.7007180629256	-446.32719763115585	-232.56832022177414	-268.19479979000437	-303.8212793582346	-339.447758926465	-375.07423849469524	-410.7007180629256	-446.32719763115585	-343.0358990881668	-342.06419074148425	-341.0938797166367	-340.60927040208	-340.1250370605973	-339.447758926465	-339.1577338203398	-338.19204104283705	-337.2280297750634	-335.30533595659637	-333.390220740725	-343.0358990881668	-342.06419074148425	-341.09387971663665	-340.60927040208	-340.1250370605973	-339.447758926465	-339.1577338203398	-338.19204104283705	-337.2280297750634	-335.30533595659637	-338.70732233128115	-339.3575359142144	-339.447758926465	-339.51452847009386	-339.56746055915346	-338.70732233128115	-339.3575359142144	-339.447758926465	-339.51452847009386	-339.56746055915346	-339.447758926465	-339.447758926465	-339.447758926465	-339.447758926465	-339.447758926465	-339.447758926465	-339.447758926465	-339.447758926465	-339.447758926465	-339.447758926465	-340.75027592805463	-1082.35489404992	-321.83551724224515	-339.6487570263603	-339.59582585161206	-339.5290574613132	-338.7886336559079	107.91520063479646	-340.75027592805463	-1129.6587471183448	-1129.6587471183448	-328.5341236883687	-1083.9253559691504		0.5311610910527583	-0.1770536970175861	-1084.6335707572207			-1076.9662365321014	16.564753499636733	17.060909686187955	-1083.9985167054722	-1083.9253559691504								0.001			_						-1269.08				-
73. acetylphos3 0 -species	acetylphos3 0 -species	acetylphos0 -species	C2H5O5P	108	73	acetylphos0 -species	114				2	5	0	5	1	0	0	0		0	8	8	139.99	-1276.1	£	-				-	-	-	-	-	-		-	-	-	-	-		-1298.26	-		-	-	-	£		-	-	-	-	-		_	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-1298.26	-1298.26	A	0				acetylphos3 0 -species	-1798	XX acetate + phosphate		-327.4901615559056	-327.53778676032994	-327.53778676032994	-1094.4269806644659	-1094.4269806644659		-100	-1094.4269806644659	-1094.4269806644659	0	-1115.6036959188716		-5.3264413278637335	0.12675129370858873									-327.4901615559056	-327.4901615559056		-327.4901615559056	339.658065352707		-1278.1463659231931	166.47282021360422	220.19382562218274	276.0849659531807	339.3642771667676	408.9714872897034	480.58090630328866	555.5894244981898	-1278.1463659231931	-1070.3252351085164	-1070.3252351085164	-1070.3252351085164	-309.7245469762148	-327.53778676032994	132.36576640745272	132.36576640745272	339.3642771667676	339.3642771667676	339.3642771667676	-1298.26	-316.0270425590195	-327.53778676032994	128.4782287646264	-1094.4312927099174							73. acetylphos3 0 -species	-1298.26	A	-1180.0514352479463	-1151.5113877352699	-1122.9713402225937	-1094.4312927099174	-0.7007668149317913	-1065.891245197241	-1037.3511976845648	-1008.8111501718885	-1094.4312927099174	-1065.8912451972412	-1008.8111501718885	-1037.3511976845648	-1151.51138773527	-1122.9713402225937	-1094.4312927099174	-1065.8912451972412	-1037.3511976845648	-1094.4269806644659	-1058.920900719866	-1066.0246182562548	-1098.4796674112658	-1058.920900719866	-1066.0246182562548	-1098.4796674112658	-1098.4796674112658	-311.97866785767076	-329.10269636527653	-329.10269636527653	-329.13619578459543	-329.13619578459543	-1098.4796674112658	-311.97866785767076	-329.10269636527653	-329.10269636527653	-329.13619578459543	-329.13619578459543	-327.5029390497756	-327.53778676032994	-327.5029390497756	-327.53778676032994	-89.01857371615151	-238.4715878397541	-268.1603208132793	-297.8490537868046	-327.53778676032994	-357.22651973385496	-386.9152527073803	-416.60398568090557	-238.4715878397541	-268.1603208132793	-297.8490537868046	-327.53778676032994	-357.22651973385496	-386.9152527073803	-416.60398568090557	-332.46621458514977	-331.134207064928	-329.80219954470647	-329.13619578459543	-328.4701920244849	-327.53778676032994	-327.13818450426345	-325.80617698404154	-324.47416946382	-321.8101544233776	-319.1461393829344	-332.46621458514977	-331.134207064928	-329.8021995447064	-329.13619578459543	-328.4701920244849	-327.53778676032994	-327.13818450426345	-325.80617698404154	-324.47416946382	-321.8101544233776	-327.53778676032994	-327.53778676032994	-327.53778676032994	-327.53778676032994	-327.53778676032994	-327.53778676032994	-327.53778676032994	-327.53778676032994	-327.53778676032994	-327.53778676032994	-327.53778676032994	-327.53778676032994	-327.53778676032994	-327.53778676032994	-327.53778676032994	-327.53778676032994	-327.53778676032994	-327.53778676032994	-327.53778676032994	-327.53778676032994	-329.21436109633964	-1070.3252351085164	-309.8058583008416	-327.6190980849567	-327.6190980849567	-327.6190980849567	-327.6190980849567	119.45111546651145	-329.21436109633964	-1122.9713402225937	-1122.9713402225937	-316.1387072900825	-1073.1421495993477		0.8852684850879307	0	-1074.0274180844356			-1076.9662365321014	0.21382030992680565	17.060909686187955	-1083.9985167054722	-1073.1421495993477								0.001			_						-1298.26				-
74. acetylphos4 -blend [H]	acetylphos4 -blend [H]	acetylphos-reactant [H]		109	74	acetylphos-reactant [H]	115				2	?	0	5	1	0	0	?							£	-				-	-	-	-	-	-		-	-	-	-	-		-	-		-	-	-	£		-	-	-	-	-		-	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-	-	-	0				acetylphos4 -reactant [H]	-	-							-1107.02										-339.54473930943817						-339.54473930943817		-339.54473930943817		-339.54473930943817	327.6034875991744		-1278.1463776545586	166.2536723520163	218.45780548564127	269.89060482230894	327.3321819844342	390.17738997122956	452.316040473823	515.8496100052485	-1278.1463776545586	-1081.5639816294465	-1082.3573302908499	-1082.3573302908499	-321.75664215854823	-339.56988194266336	120.3336712251193	120.3336712251193	327.3321819844342	327.3321819844342	327.3321819844342	-1298.260019149282	-328.6190473235356	-339.56988194266336	116.44613358229299	-1107.0232974744335	1.0000029786945435	-1108	0.001330186200966538	-0.393997360141055	-0.39532754634202155	-1107.9	74. acetylphos4 -reactant [H]	-	-	-1180.3945837986842	-1153.7685559492984	-1129.8379046658315	-1107.0232974744335	-0.6932813066499353	-1085.39406132056	-1066.490726711966	-1049.091940433413	-1107.0232974744335	-1085.39406132056	-1049.091940433413	-1066.490726711966	-1153.7685475710325	-1129.8378912604553	-1107.02328063793	-1085.3940292572227	-1066.4906756592136	-1107.019902861411	-1072.1095714571823	-1079.0930000546002	-1110.2192288234883	-1072.1095535950594	-1079.0929824042973	-1110.2192288234883	-1110.2192288234883	-323.7182292698931	-340.84225777749884	-340.71430449529265	-340.74780391461155	-340.81890769667643	-1110.2192288234883	-323.7182292698931	-340.84225777749884	-340.71430449529265	-340.74780391461155	-340.81890769667643	-339.535034232109	-339.56988194266336	-339.535034232109	-339.56988194266336	-100.85400360809615	-238.69073570134202	-269.8963409498208	-304.04341491767633	-339.56988194266336	-376.0206170523288	-415.18011853684595	-456.34380017384706	-238.69073570134202	-269.8963409498208	-304.04341491767633	-339.56988194266336	-376.0206170523288	-415.18011853684595	-456.34380017384706	-343.2171143380134	-342.22680805306857	-341.23997090398984	-340.74780391461155	-340.2564478905069	-339.56988194266336	-339.27610662986206	-338.2988356599143	-337.32454273099745	-335.3846080635679	-333.4558868994874	-343.2171143380134	-342.22680805306857	-341.2399709039898	-340.74780391461155	-340.2564478905069	-339.56988194266336	-339.27610662986206	-338.2988356599143	-337.32454273099745	-335.3846080635679	-338.7765332812601	-339.4700309093696	-339.56988194266336	-339.6445265472303	-339.70419029027676	-338.7765332812601	-339.4700309093696	-339.56988194266336	-339.6445265472303	-339.70419029027676	-339.56988194266336	-339.56988194266336	-339.56988194266336	-339.56988194266336	-339.56988194266336	-339.56988194266336	-339.56988194266336	-339.56988194266336	-339.56988194266336	-339.56988194266336	-340.89705809074593	-1082.4916218282744	-321.9722450205996	-339.7854848047147	-339.725822213826	-339.6511790321227	-338.85784460588684	107.76841847210517	-340.89705809074593	-1129.8378912604553	-1129.8378912604553	-345.85472372570086									1			-1083.9985167054722								0.001									-				-
75. acetylphos5 -omniblend	acetylphos5 -omniblend	acetylphos-omnireactant		110	75	acetylphos-omnireactant	116				2	?	0	5	1	0	?	?																																																					0.001	-17.813239784115144				0				acetylphos5 -omnireactant																																0	404.9444080533583	488.3541464354621	573.9340197399853	666.9020639270975	766.1980070235584	867.496159010669	972.1934101790955	0	0	0	0	0	0	459.90355316778266	459.90355316778266	666.9020639270975	666.9020639270975	666.9020639270975							-1107.9				-1107.8	75. acetylphos5 -omnireactant																																											0
76. acetylphos6 0 -species	acetylphos6 0 -species	acetylphos0 -species	C2H5O5P	111	76	acetylphos0 -species	117				2	5	0	5	1	0	0	0		0	8	8	139.99	-1276.1																																															0.001	-17.813239784115144	-1276.1	-1276.1	E	0				acetylphos6 0 -species	-1798	XX acetate + phosphate		-304.4382615055954																						-304.4382615055954	-304.4382615055954		-304.4382615055954	362.70996540301724		-1255.094465872883	189.52472026391445	243.24572567249294	299.1368660034909	362.4161772170778	432.02338734001364	503.6328063535989	578.6413245485	-1255.094465872883	-1047.2733350582062	-1047.2733350582062	-1047.2733350582062	-286.6726469259046	-304.4858867100197	155.41766645776295	155.41766645776295	362.4161772170778	362.4161772170778	362.4161772170778	-1276.1	-293.8670425590194			-1072.2712927099174							76. acetylphos6 0 -species	-1276.1	E	-1157.8914352479462	-1129.3513877352698	-1100.8113402225936	-1072.2712927099174	-0.7160809362561613	-1043.731245197241	-1015.1911976845647	-986.6511501718884			-986.6511501718884																														-304.4382615055954															-312.16433968996256	-310.0890821278158	-308.0138245656691	-306.9761957845956	-305.9385670035221	-304.4858867100197	-303.86330944137546	-301.7880518792286	-299.7127943170816	-295.5622791927888	-291.41176406849524
119. ADENOSINE99	ADENOSINE99			157	119		166																0																																																					0				ADENOSINE99																													0	0		0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0												119. ADENOSINE99																																											0
120. adenosinephosphosulfate2--species NOTE Alberty takes this as 1-, but it should be -2 according to wiki and structure	adenosinephosphosulfate2--species NOTE Alberty takes this as 1-, but it should be -2 according to wiki and structure	adenosinephosphosulfate2--species NOTE Alberty takes this as 1-, but it should be -2 according to wiki and structure	C10H12N5O13PS 2-; or C10H13N5O10PS-	158	120	adenosinephosphosulfate2--species NOTE Alberty takes this as 1-, but it should be -2 according to wiki and structure	167				10	12	5	13	2	1	0	-2		-17	21	69	504.15	-2457.5	£	-				-	-	-	-	-	-		-	-	-	-	-		-1541.98	-		-	-	-	£		-	-	-	-	-		_	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-1541.98	-1541.98	A	0				adenosinephosphosulfate2--species NOTE Alberty takes this as 1-, but it should be -2 according to wiki and structure	-637.7	XX		877.305702687226	877.1818771557231	877.1818771557231	-1056.0195092997749	-1056.0195092997749	-1053.6	-0.22911596598998996	-1056.0195092997749	-1056.0195092997749	-3.238755705056737	-1082.869985999701												877.305702687226	877.305702687226		877.305702687226	2630.2676800787317		-1578.3756397786349	1754.2687966843214	2028.7149109954216	2313.224470140449	2629.6004909101803	2969.052819371855	3315.6117662125434	3678.815194315819	-1578.3756397786349	-1079.6049258234107	-1082.566672204146	-1082.566672204146	894.9951169398382	877.1818771557231	1796.9889834912883	1947.1829400932907	2982.175493889865	1317.4703553954052	2629.6004909101803	-1541.98	967.8211921834761	877.1818771557231	1789.2139082056358	-1056.0298582088585	1.0023062435543457	-1945.4	0.9801937588439527	-358.7678734123891	-359.74806717123306	-1945.2	120. adenosinephosphosulfate2--species NOTE Alberty takes this as 1-, but it should be -2 according to wiki and structure	-1541.98	A	-1261.5182003001278	-1193.0220862697047	-1124.5259722392816	-1056.0298582088585	-1.8307584258793894	-987.5337441784353	-919.0376301480122	-850.5415161175891	-1056.0298582088587	-987.5337441784355	-850.5415161175891	-919.0376301480125	-1193.022030325727	-1124.525916295304	-1056.0298022648808	-987.5336882344576	-919.0375742040345	-1056.0195092997749	-1076.8942550611825	-1072.7239982894728	-1065.7459574920952	-1076.8941947317628	-1072.7239388597925	-1065.7459574920952	-1065.7459574920952	979.1566413472522	962.0326128396464	962.4833361457522	962.396237655523	962.1448242973622	-1065.7459574920952	979.1566413472522	962.0326128396464	962.4833361457522	962.396237655523	962.1448242973622	877.2724812031641	877.1818771557231	877.2724812031641	877.1818771557231	-249.26153144610896	1126.567234133335	1043.4387818074647	960.3103294815938	877.1818771557231	794.0534248298526	710.9249725039817	627.7965201781111	1126.567234133335	1043.4387818074647	960.3103294815938	877.1818771557231	794.0534248298526	710.9249725039817	627.7965201781111	1139.8989029158847	1068.9020643007316	997.8996363982384	962.396237655523	926.8913350205122	877.1818771557231	855.8768759796594	784.8559750877854	713.8283481569971	571.7517794270984	429.64489628681713	1139.8989029158847	1068.9020643007316	997.8996363982384	962.396237655523	926.8913350205122	877.1818771557231	855.8768759796594	784.8559750877854	713.8283481569971	571.7517794270984	880.1436235364584	877.5427692047259	877.1818771557231	876.9147989812078	876.703070624969	880.1436235364584	877.5427692047259	877.1818771557231	876.9147989812078	876.703070624969	877.1818771557231	877.1818771557231	877.1818771557231	877.1818771557231	877.1818771557231	877.1818771557231	877.1818771557231	877.1818771557231	877.1818771557231	877.1818771557231	961.9416469880657	-1083.0454193052199	894.3049603947345	876.4917206106194	876.7034453096122	876.9705188708077	879.9322140924286	1859.272600113768	961.9416469880657	-1124.525916295304	-1124.525916295304	967.53091982669	-1087.0737353894763		1.4164295761406889	-0.7082147880703444	-1089.1983797536873															0.001			-						-1541.98
121. ADP	ADP			159	121																		0																																																					0				ADP																													0	0		0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0												121. ADP																																											0
122. ADP11: adp3--species	ADP11: adp3--species	adp3--species	C10H12N5O10P23-	160	122	adp3--species	169				10	12	5	10	2	0	0	-3		-10	30	70	424.09		-	-				-	-	-1900.3	-	-	-		-	-	-	-1906.13	-		-1906.13	-		-	-	-	£		-	-2626.54	-2620.8	-	-		-2626.54	-	-	-	-	-	-	-	-	-	-	207.4	-	-	0.001	-17.813239784115144	-1906.13	-1906.13	A	0				ADP11: adp3--species	-2626.54	A		118.45537524440451	118.36012483555587	118.36012483555588	-1424.217953931096	-1424.217953931096		-100	-1424.217953931096	-1424.217953931096	-7.287200336377658	-1451.068430631022	126.27425199832078	7.818876753916271	20.740000567298146	28.853716974536475		123.78938572960101	5.334010485196501	8.599599127197253	68.00940760970147			118.45537524440451	118.45537524440451		118.45537524440451	1721.2614900266167		-1877.1347962435016	880.8677825686373	1143.4491200923967	1416.0841651447863	1720.5847819880105	2048.1616253966586	2382.8450797895607	2734.173014771024	-1877.1347962435016	-1378.3640822882776	-1385.0280116449321	-1385.0280116449321	136.17336461967102	118.36012483555587	1038.167231171121	1038.167231171121	2073.1597849676955	408.4546464732357	1720.5847819880105	-1906.13	132.5801974616163	118.36012483555587	1030.3921558854686	-1424.2283028401796						-1424.3	122. ADP11: adp3--species	-1906.13	A	-1629.7166449314489	-1561.2205309010258	-1492.7244168706027	-1424.2283028401796	-1.0831716200332362	-1355.7321888097563	-1287.2360747793332	-1218.73996074891	-1424.2283028401798	-1355.7321888097567	-1218.73996074891	-1287.2360747793336	-1561.2204050270757	-1492.7242909966526	-1424.2281769662295	-1355.7320629358064	-1287.2359489053833	-1424.217953931096	-1363.6715023670038	-1375.7838458937013	-1433.9444021234162	-1363.6713666258095	-1375.7837121769207	-1433.9444021234162	-1433.9444021234162	139.05759698377392	121.93356847616815	122.94769591490603	122.88069707626823	122.31501702040646	-1433.9444021234162	139.05759698377392	121.93356847616815	122.94769591490603	122.88069707626823	122.31501702040646	118.42982025666456	118.36012483555587	118.42982025666457	118.36012483555588	-142.41066786407308	260.8660431084776	213.36407035083707	165.86209759319658	118.36012483555587	70.85815207791606	23.35617932027558	-24.145793437364908	260.8660431084776	213.36407035083707	165.86209759319658	118.36012483555588	70.85815207791607	23.356179320275583	-24.145793437364905	132.23723790408945	128.5041334231912	124.75845304577902	122.88069707626823	120.99955734909356	118.36012483555587	117.22680691037158	113.439562306853	109.63718411577642	101.98446927990284	94.26354702066399	132.23723790408945	128.5041334231912	124.75845304577902	122.88069707626823	120.99955734909356	118.36012483555588	117.22680691037158	113.439562306853	109.63718411577642	101.98446927990284	125.0240541922104	119.17213194581208	118.36012483555587	117.7591989428964	117.28281014135914	125.02405419221041	119.1721319458121	118.36012483555588	117.75919894289642	117.28281014135915	118.36012483555587	118.36012483555587	118.36012483555587	118.36012483555587	118.36012483555587	118.36012483555588	118.36012483555588	118.36012483555588	118.36012483555588	118.36012483555588	122.15880452470515	-1386.1051926223483	134.93356099300127	117.12032120888612	117.59670178162001	118.1976172943099	124.86143154295688	1019.4897576504073	122.15880452470515	-1489.3949644831753	-1489.3949644831753	140.25272798894585	-1386.7181603394308		0.5311610910527583	-1.593483273158275	-1388.8428047036418			-1381.9039923757348	6.972776380131705	17.249962365427674	-1388.963590899413	-1386.7181603394308	-1382.7591957477161	4.938335467838713	28.97271986059696	-1391.1042443775518	-1386.7181603394308			0.001									-1906.13
123. ADP12: hadp2---species	ADP12: hadp2---species	hadp2---species	C10H13N5O10P22-	161	123	hadp2---species	170				10	13	5	10	2	0	0	-2		-10	30	70	425.09		£	-				-	-	-1940.3	-	-	-		-	-	-	-1947.1	-		-1947.1	-		-	-	-	£		-	-2620.94	-2616.8	-	-		-2620.94	-	-	-	-	-	-	-	-	-	-	363.6	-	-	0.001	-17.813239784115144	-1947.1	-1947.1	A	-230.53840000000002	-55.1	-1716.5616	-858.2808	ADP12: hadp2---species	-2620.94	A		120.87742583890244	120.7821754300538	120.78217543005381	-1420.372905432668	-1420.372905432668		-100	-1420.372905432668	-1420.372905432668	-3.238755705056737	-1448.033919481954		5.396826159418339	8.107769518110805				2.9119598906985686	3.237079020729058				120.87742583890244	120.87742583890244		120.87742583890244	1723.6835406211146		-1919.9791547878583	865.4765933790197	1133.9956774974844	1412.568469144579	1723.0068325825082	2056.5214225858613	2397.1426235734684	2754.408305149637	-1919.9791547878583	-1379.6442146696988	-1382.6059610504342	-1382.6059610504342	138.59541521416895	120.7821754300538	1040.589281765619	1040.589281765619	2075.581835562193	410.87669706773363	1723.0068325825082	-1947.1	136.42438355095396	120.7821754300538	1032.8142064799665	-1420.384116750842							123. ADP12: hadp2---species	-1947.1	A	-1642.996487349717	-1568.7923638167586	-1494.5882402838001	-1420.384116750842	-1.0851019272979565	-1346.1799932178835	-1271.975869684925	-1197.7717461519667	-1420.384116750842	-1346.1799932178835	-1197.7717461519667	-1271.9758696849253	-1568.7923078727808	-1494.5881843398224	-1420.384060806864	-1346.1799372739056	-1271.9758137409474	-1420.372905432668	-1359.7792374858873	-1371.9031637653086	-1430.9098909743482	-1359.7791771564675	-1371.9031043356283	-1430.9098909743482	-1430.9098909743482	142.092108132842	124.96807962523621	125.41880293134204	125.35180409270424	125.10039073454345	-1430.9098909743482	142.092108132842	124.96807962523621	125.41880293134204	125.35180409270424	125.10039073454345	120.85187085116249	120.7821754300538	120.8518708511625	120.78217543005381	-124.59742807995758	245.47485391886002	203.91062775592476	162.34640159298928	120.7821754300538	79.217949267119	37.65372310418329	-3.910503058752191	245.47485391886002	203.91062775592476	162.34640159298928	120.78217543005381	79.21794926711901	37.6537231041833	-3.9105030587521874	134.84461135900443	131.05171594147555	127.25323123660715	125.35180409270424	123.44887305650566	120.7821754300538	119.63835721327746	115.82139951902825	111.99771578586441	104.32903345121593	96.63003670618403	134.84461135900443	131.05171594147555	127.25323123660715	125.35180409270424	123.44887305650566	120.78217543005381	119.63835721327746	115.82139951902825	111.99771578586441	104.32903345121593	123.74392181078915	121.14306747905661	120.7821754300538	120.5150972555385	120.30336889929967	123.74392181078916	121.14306747905663	120.78217543005381	120.51509725553852	120.30336889929968	120.7821754300538	120.7821754300538	120.7821754300538	120.7821754300538	120.7821754300538	120.78217543005381	120.78217543005381	120.78217543005381	120.78217543005381	120.78217543005381	124.94411261229357	-1383.084708151508	137.95404546384157	120.14080567972643	120.35253037871927	120.61960393991477	123.58129916153563	1022.2750657379958	124.94411261229357	-1489.3949644831753	-1489.3949644831753	140.25272798894585	-1387.6764071339308		1.593483273158275	-0.7082147880703444	-1389.9781051951593			-1381.9039923757348	10.2632123002652	17.249962365427674	-1388.963590899413	-1387.6764071339308	-1382.7591957477161	7.268723755543821	28.97271986059696	-1391.1042443775518	-1387.6764071339308			0.001									-1947.1
124. ADP13: h2adp--species	ADP13: h2adp--species	h2adp--species	C10H14N5O10P2-	162	124	h2adp--species	171				10	14	5	10	2	0	0	-1		-10	30	70	426.09		£	-				-	-	-1980.2	-	-	-		-	-	-	-1971.98	-		-1971.98	-		-	-	-	£		-	-2638.54	-2653.3	-	-		-2638.54	-	-	-	-	-	-	-	-	-	-	388	-	-	0.001	-17.813239784115144	-1971.98	-1971.98	A	0				ADP13: h2adp--species	-2638.54	A		139.48995491165542	139.39470450280677	139.39470450280677	-1402.0572347867687	-1402.0572347867687		-100	-1402.0572347867687	-1402.0572347867687	-0.8096889262641842	-1430.5287861854147		-13.215702913334638	0.005946889127522986				-15.700569182054409	0.0017757396190864652				139.48995491165542	139.48995491165542		139.48995491165542	1742.2960696938676		-1945.1521616635923	866.2758826676575	1140.7327133808271	1425.2432516226272	1741.6193616552614	2081.071698253319	2427.6306458356316	2790.834074006505	-1945.1521616635923	-1363.2529953824974	-1363.9934319776812	-1363.9934319776812	157.20794428692193	139.39470450280677	1059.201810838372	1059.201810838372	2094.1943646349464	429.4892261404866	1741.6193616552614	-1971.98	154.73919178776305	139.39470450280677	1051.4267355527195	-1402.0693085140329							124. ADP13: h2adp--species	-1971.98	A	-1641.8057076205137	-1561.8935745850201	-1481.9814415495266	-1402.0693085140329	-1.099488630172992	-1322.1571754785393	-1242.2450424430458	-1162.332909407552	-1402.0693085140333	-1322.1571754785396	-1162.332909407552	-1242.2450424430458	-1561.893560599026	-1481.9814275635324	-1402.0692945280389	-1322.1571614925451	-1242.2450284570514	-1402.0572347867687	-1339.566603708887	-1352.0714064240376	-1413.404757677809	-1339.566588626532	-1352.0713915666176	-1413.404757677809	-1413.404757677809	159.59724142938126	142.47321292177548	142.58589374830194	142.51889490966414	142.45604157012394	-1413.404757677809	159.59724142938126	142.47321292177548	142.58589374830194	142.51889490966414	142.45604157012394	139.46439992391547	139.39470450280677	139.46439992391547	139.39470450280677	-106.78418829584234	246.27414320749776	210.6476636392675	175.02118407103725	139.39470450280677	103.76822493457675	68.1417453663465	32.515265798116026	246.27414320749776	210.6476636392675	175.02118407103725	139.39470450280677	103.76822493457676	68.14174536634651	32.51526579811603	149.02081181206069	146.42110192335008	143.81999471280406	142.51889490966414	141.21741913345008	139.39470450280677	138.61330413831433	136.00757868042336	133.4001717128036	128.18002906048372	122.95230780556838	149.02081181206069	146.42110192335008	143.81999471280406	142.51889490966414	141.21741913345008	139.39470450280677	138.61330413831433	136.00757868042336	133.4001717128036	128.18002906048372	140.1351410979906	139.48492751505736	139.39470450280677	139.3279349591779	139.2750028701183	140.1351410979906	139.48492751505736	139.39470450280677	139.3279349591779	139.2750028701183	139.39470450280677	139.39470450280677	139.39470450280677	139.39470450280677	139.39470450280677	139.39470450280677	139.39470450280677	139.39470450280677	139.39470450280677	139.39470450280677	142.29972407194532	-1364.1131187529497	156.92563486239987	139.11239507828472	139.16532625303293	139.2320946433318	139.97251844873708	1039.6306771976474	142.29972407194532	-1489.3949644831753	-1489.3949644831753	140.25272798894585	-1371.3174096538428		2.301698061228619	-0.1770536970175861	-1373.7961614120888			-1381.9039923757348	0.013973685030766273	17.249962365427674	-1388.963590899413	-1371.3174096538428	-1382.7591957477161	0.009896595078033551	28.97271986059696	-1391.1042443775518	-1371.3174096538428			0.001									-1971.98
125. ADP14: MgADP-	ADP14: MgADP-	MgADP-	C10H12N5O10P2Mg-	163	125	MgADP-	172				10	12	5	10	2	0	1	-1		-12	28	70	448.4		£	-				-	-	-2372.1	-	-	-		-	-	-	-2388.06	-		-2387.97	-		-	-	-	£		-	-3074.54	-3071.3	-	-		-3074.54	-	-	-	-	-	-	-	-	-	-	223.1	-	-	0.001	-17.813239784115144	-2387.97	-2387.97	A	0				ADP14: MgADP-	-3074.54	A		113.81920488876662	113.72395447991798	113.72395447991799	-1880.219972625439	-1423.919972625439		-100	-1433.919972625439	-1423.919972625439	-0.8096889262641842	-1454.0068907133023	120.06208632652132	6.242881437754704	11.256127329127807	11.344967830906093			9.970180840834388	55.80846951083134				113.81920488876662	113.81920488876662		113.81920488876662	1716.6253196709788		-2360.3367952372964	876.2316122129989	1138.8129497367586	1411.4479947891482	1715.9486116323724	2043.5254550410205	2378.2089094339226	2729.536844415386	-2360.3367952372964	-1861.5660812820724	-1862.3065178772563	-1389.66418200057	131.53719426403313	113.72395447991798	1033.5310608154832	1033.5310608154832	2068.523614612058	403.8184761175978	1715.9486116323724	-2387.97	132.88043714041464	113.72395447991798	1025.7559855298307	-1423.9280631613813							125. ADP14: MgADP-	-2387.97	A	-1629.4164052526505	-1560.9202912222274	-1492.4241771918043	-1423.9280631613813	-1.079933254939907	-1355.4319491309582	-1286.935835100535	-1218.439721070112	-1423.9280631613813	-1355.4319491309582	-1218.439721070112	-1286.935835100535	-1560.9202772362332	-1492.4241632058101	-1423.9280491753868	-1355.4319351449637	-1286.9358211145407	-1423.919972625439	-1364.0392245803412	-1376.0032813204439	-1433.646420817759	-1364.0392094979861	-1376.021894848602	-1433.646420817759	-1436.8828622056965	136.11913690149368	118.9951083938879	119.10778922041436	119.04079038177656	118.97793704223636	-1436.8828622056965	136.11913690149368	118.9951083938879	119.10778922041436	119.04079038177656	118.97793704223636	113.79364990102667	113.72395447991798	113.79364990102668	113.72395447991799	-142.41066786407262	256.22987275283924	208.72789999519895	161.22592723755847	113.72395447991798	66.22198172227795	18.720008964637238	-28.781963793003023	256.22987275283924	208.72789999519895	161.22592723755847	113.72395447991799	66.22198172227796	18.72000896463724	-28.78196379300302	130.11071873209272	125.68380426421389	121.25549247450036	119.04079038177656	116.8257123159786	113.72395447991798	112.39439274167489	107.96146270461638	103.5268511578291	94.65229934717325	85.77016893392218	130.11071873209272	125.6838042642139	121.25549247450036	119.04079038177656	116.8257123159786	113.72395447991799	112.39439274167489	107.96146270461638	103.5268511578291	94.65229934717325	114.46439107510182	113.81417749216857	113.72395447991798	113.6571849362891	113.6042528472295	114.46439107510183	113.81417749216858	113.72395447991799	113.65718493628911	113.60425284722952	95.91071469580274	107.78620788521275	113.72395447991798	119.66170107462298	125.59944766932799	95.91071469580275	107.78620788521276	113.72395447991799	119.661701074623	125.599447669328	118.82161954405774	-1386.3433752940293	134.69537832132028	116.88213853720514	113.49457623014415	113.56134462044302	114.3017684258483	1016.1525726697599	118.82161954405774	-1489.3949644831753	-1489.3949644831753	140.25272798894585	-1389.7214993452762		2.6558054552637915	-0.1770536970175861	-1392.5543584975576								-1382.7591957477161	16.586044196725336	28.97271986059696	-1391.1042443775518	-1389.7214993452762												-2387.97
126. ADP15: MgHADP	ADP15: MgHADP	MgHADP	C10H13N5O10P2Mg	164	126	MgHADP	173				10	13	5	10	2	0	1	0		-12	28	70	449.4		£	-				-	-	-2412	-	-	-		-	-	-	-2416.77	-		-2416.67	-		-	-	-	£		-	-3075.44	-3072.5	-	-		-3075.44	-	-	-	-	-	-	-	-	-	-	316.3	-	-	0.001	-17.813239784115144	-2416.67	-2416.67	A	0				ADP15: MgHADP	-3075.44	A		126.30496776427603	126.20971735542739	126.2097173554274	-1867.3436798320681	-1411.0436798320682		-100	-1421.0436798320682	-1411.0436798320682	0	-1441.9411352692916		-6.242881437754704	0.08884050177828666				-2.5155820346750204	0.36248421132474584				126.30496776427603	126.30496776427603		126.30496776427603	1729.1110825464882		-2390.155695119906	870.9041353043933	1139.423219422858	1417.996011069953	1728.4343745078818	2061.948964511235	2402.570165498842	2759.8358470750104	-2390.155695119906	-1849.8207550017464	-1849.8207550017464	-1377.1784191250606	144.02295713954254	126.20971735542739	1046.0168236909926	1046.0168236909926	2081.009377487567	416.3042389931072	1728.4343745078818	-2416.67	145.7558675246953	126.20971735542739	1038.24174840534	-1411.0526327771006							126. ADP15: MgHADP	-2416.67	A	-1633.6650033759759	-1559.4608798430174	-1485.256756310059	-1411.0526327771006	-1.0895111669333655	-1336.8485092441422	-1262.6443857111838	-1188.4402621782256	-1411.052632777101	-1336.8485092441426	-1188.4402621782256	-1262.6443857111842	-1559.4608798430177	-1485.2567563100592	-1411.052632777101	-1336.8485092441426	-1262.6443857111842	-1411.0436798320682	-1350.4252777518304	-1362.5376934417934	-1421.5806653737484	-1350.4252777518304	-1362.5563218273714	-1421.5806653737484	-1424.8171067616859	148.1848923455043	131.06086383789852	131.06086383789852	130.99386499926072	130.99386499926072	-1424.8171067616859	148.1848923455043	131.06086383789852	131.06086383789852	130.99386499926072	130.99386499926072	126.27941277653608	126.20971735542739	126.27941277653609	126.2097173554274	-124.59742807995758	250.9023958442336	209.33816968129835	167.7739435183631	126.20971735542739	84.64549119249236	43.08126502955688	1.5170388666216255	250.9023958442336	209.33816968129835	167.7739435183631	126.2097173554274	84.64549119249237	43.08126502955689	1.517038866621629	140.96083925724594	136.97404955405182	132.98725985085767	130.99386499926072	129.00047014766355	126.20971735542739	125.0136804444694	121.0268907412755	117.0401010380809	109.06652163169127	101.09294222530323	140.96083925724594	136.97404955405182	132.98725985085767	130.99386499926072	129.00047014766355	126.2097173554274	125.0136804444694	121.0268907412755	117.0401010380809	109.06652163169127	126.20971735542739	126.20971735542739	126.20971735542739	126.20971735542739	126.20971735542739	126.2097173554274	126.2097173554274	126.2097173554274	126.2097173554274	126.2097173554274	108.39647757131215	120.27197076072216	126.20971735542739	132.1474639501324	138.0852105448374	108.39647757131216	120.27197076072217	126.2097173554274	132.1474639501324	138.0852105448374	130.8375343757723	-1373.7379256432514	147.3008279720982	129.48758818798305	126.04709470617387	126.04709470617387	126.04709470617387	1028.1684875014744	130.8375343757723	-1489.3949644831753	-1489.3949644831753	140.25272798894585	-1378.3625022660995		3.009912849298964	0	-1381.3724151153983								-1382.7591957477161	0.16971984541105817	28.97271986059696	-1391.1042443775518	-1378.3625022660995												-2416.67
127. ADP16: adp-blend [H+, A]	ADP16: adp-blend [H+, A]	adp-reactant [H+, A]		165	127	adp-reactant [H+, A]	174				10	?	5	10	2	0	0	?							£	-				-	-	-	-	-	-		-	-	-	-	-		-	-		-	-	-	£		-	-	-	-	-		-	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-	-	A	0				ADP16: adp-reactant [H+, A]	-	A							-1424.7										117.60394392580396						117.93940643384911		117.93940643384911		117.93940643384911	1720.7455212160612		-1945.1522580776955	864.1229897856197	1133.7863751022117	1412.0189496869482	1719.7924144892418	2048.0779936455456	2382.837339245999	2734.172308229339	-1945.1522580776955	-1380.806246603616	-1385.8203791437008	-1385.8203791437008	135.38099712090224	117.56775733678708	1037.3748636723524	1037.3748636723524	2072.3674174689268	407.662278974467	1719.7924144892418	-1971.980108510585	132.10310380594674	117.56775733678708	1029.5997883866999	-1424.705396495849	1.0000037878120651	-1422.2	0.002176921900857828	1.0106655605284451	1.0084886386275873	-1422.2	127. ADP16: adp-reactant [H+, A]	-	A	-1644.1974129224375	-1569.0488454549873	-1495.5561990696472	-1424.705396495849	-1.082781609955243	-1355.7842193039412	-1287.241326955299	-1218.7404864646146	-1424.7053964958493	-1355.7842193039417	-1218.7404864646146	-1287.2413269552994	-1569.0487888782895	-1495.5561209885966	-1424.7052828692613	-1355.78409488252	-1287.2412012293557	-1424.6948965327028	-1364.140104656662	-1376.2544675307722	-1434.5838450005026	-1364.1399819067974	-1376.254346662017	-1434.5838450005026	-1434.5838450005026	138.4181541066875	121.29412559908172	122.1683633699575	122.1013645313197	121.61665732429876	-1434.5838450005026	138.4181541066875	121.29412559908172	122.1683633699575	122.1013645313197	121.61665732429876	117.63745275789577	117.56775733678708	117.63745275789579	117.5677573367871	-126.18184389161087	244.12125032545998	203.7013253606521	161.79688213535837	117.56775733678708	70.7745203268032	23.34843877671343	-24.146499979050127	244.12125032545998	203.7013253606521	161.79688213535837	117.5677573367871	70.77452032680321	23.348438776713433	-24.146499979050127	131.49245664309606	127.74451590900713	123.98530511279155	122.1013645313197	120.21446989133358	117.56775733678708	116.43161297016901	112.636304764958	108.82808926760583	101.17099504263273	93.45621567721017	131.49245664309606	127.74451590900713	123.98530511279155	122.1013645313197	120.21446989133358	117.5677573367871	116.43161297016901	112.636304764958	108.82808926760583	101.17099504263273	122.58188987687198	118.24791945503205	117.56775733678708	117.0538185537618	116.6404046607873	122.581889876872	118.24791945503208	117.5677573367871	117.05381855376181	116.64040466078731	117.56775733678708	117.56775733678708	117.56775733678708	117.56775733678708	117.56775733678708	117.5677573367871	117.5677573367871	117.5677573367871	117.5677573367871	117.5677573367871	121.46042870757272	-1386.7476150667735	134.29113854857604	116.47789876446092	116.89130412234509	117.40523229399444	122.41926722761846	1018.791381833275	121.46042870757272	-1495.5561209885966	-1495.5561209885966	114.75585946280279												-1388.963590899413					-1388.963590899413			0.001									-
128. ADP17: adp-blend [H+Mg, A]	ADP17: adp-blend [H+Mg, A]	adp-reactant [H+Mg, A]		166	128	adp-reactant [H+Mg, A]	175				10	?	5	10	2	0	?	?							-	-				-	-	-	-	-	-		-	-	-	-	-		-	-		-	-	-	-		-	-	-	-	-		-	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-	-	A	0				ADP17: adp-reactant [H+Mg, A]	-	A																							113.32906450934696		113.32906450934696		113.32906450934696	1716.135179291559		-2390.1557099185684	863.9496548823188	1133.2640413354402	1409.9022430922453	1715.4584712529531	2043.1575912072958	2377.852491231624	2729.1814720567813	-2390.1557099185684	-1861.5876926576193	-1862.322567003006	-1390.1543223799897	131.04705388461346	113.23381410049832	1033.0409204360637	1033.0409204360637	2068.033474232638	403.32833573817834	1715.4584712529531	-2416.6700232404482	130.73734069749733	113.23381410049832	1025.265845150411	-1426.0711596042986		-1423.3		1.117873190703562		-1424.3	128. ADP17: adp-reactant [H+Mg, A]	-	A	-1644.2388491135514	-1569.1899464855007	-1496.2034761678983	-1426.0711596042986	-1.0794694316241507	-1357.3332574944448	-1288.8116305640697	-1220.312950896085	-1426.0711596042986	-1357.333257494445	-1220.312950896085	-1288.81163056407	-1569.189892541574	-1496.2034129852284	-1426.0710882180376	-1357.3331843934516	-1288.811557272446	-1426.061678528248	-1365.813458024329	-1377.8554789703605	-1435.8852074654558	-1365.8133881546032	-1377.8642892118955	-1435.8852074654558	-1437.7227458778173	135.27925322937284	118.15522472176707	118.45931291477419	118.39231407613639	118.22891154866551	-1437.7227458778173	135.27925322937284	118.15522472176707	118.45931291477419	118.39231407613639	118.22891154866551	113.30350952160701	113.23381410049832	113.30350952160703	113.23381410049834	-130.61885091281204	243.94791542215899	203.1789915938807	159.68017554065545	113.23381410049832	65.85411788855332	18.36359076233837	-29.137336151607816	243.94791542215899	203.1789915938807	159.68017554065545	113.23381410049834	65.85411788855333	18.36359076233837	-29.137336151607812	128.96853052596134	124.76954290573181	120.52761406651896	118.39231407613639	116.24841012651694	113.23381410049832	111.93755628876026	107.6002831586566	103.24121921182133	94.47281200954174	85.65609047889622	128.96853052596134	124.76954290573183	120.52761406651896	118.39231407613639	116.24841012651694	113.23381410049834	111.93755628876026	107.6002831586566	103.24121921182133	94.47281200954174	114.35150740890123	113.4166420278591	113.23381410049832	113.08351728178997	112.95383586925179	114.35150740890124	113.41664202785911	113.23381410049834	113.08351728178998	112.9538358692518	95.8942699548786	107.72298879720034	113.23381410049832	116.67679785687574	117.47191293325373	95.89426995487861	107.72298879720036	113.23381410049834	116.67679785687575	117.47191293325375	118.07261663630125	-1388.2790450507332	132.75970856461635	114.94646878050122	112.92092750869347	113.07121893675588	114.1888847596477	1015.4035697620035	118.07261663630125	-1496.2034129852284	-1496.2034129852284	113.39005411402654																	-1391.1042443775518			0.001									-
129. ADP20: H3adp -species	ADP20: H3adp -species	H3adp -species	C10H15N5O10P2	167	129	H3adp -species	177				10	15	5	10	2	0	0	-3		-7	33	73	427.09	-1996.4																																															0.001	-17.813239784115144	-1996.4	-1996.4	E	0				ADP20: H3adp -species	-2638.54	E<XXH2ADP		149.72782733710105																						149.72782733710105	149.72782733710105		149.72782733710105	1752.5339421193132		-1970.5550226396113	858.7005153089881	1139.0950926168625	1429.5433774533676	1751.8572340807068	2097.24731727347	2449.7440114504875	2818.885186216066	-1970.5550226396113	-1347.091630195581	-1353.7555595522356	-1353.7555595522356	167.44581671236756	149.6325769282524	1069.4396832638176	1069.4396832638176	2104.4322370603923	439.72709856593224	1751.8572340807068	-1996.4	42.310197461616326			-1514.4983028401796							129. ADP20: H3adp -species	-1996.4	E	-1649.0615060802165	-1563.4413635421877	-1477.8212210041588	-1392.20107846613	-1.107547558792344	-1306.580935928101	-1220.960793390072	-1135.3406508520434			-1135.3406508520434																														149.72782733710105															300.1481022608485	241.08993185854274	182.01918555972352	152.47889662950888	122.9352239416299	81.5682452831073	63.837407581500884	4.725097056575052	-54.402347055908564	-172.70519373459712	-291.0762478366503
130. ADP30: adp3--species	ADP30: adp3--species	adp3--species	C10H12N5O10P23-	168	130	adp3--species	179				10	12	5	10	2	0	0	-3		-10	30	70	424.09		£	-				-	-	-1900.3	-	-	-		-	-	-	-1906.13	-		-1906.13	-		-	-	-	£		-	-2626.54	-2620.8	-	-		-2620.8	-	-	-	-	-	-	-	-	-	-	207.4	-	-	0.001	-17.813239784115144	-1906.13	-1906.13	G	0				ADP30: adp3--species	-2626.54	G		118.45537524440451	118.36012483555587	118.36012483555588	-1424.217953931096	-1424.217953931096		-100	-1424.217953931096	-1424.217953931096	-7.287200336377658	-1451.068430631022	126.27425199832078	7.818876753916271	20.740000567298146	28.853716974536475		123.74985629810672	5.294481053702214	8.463557521425857	69.06285441015879			118.45537524440451	118.45537524440451		118.45537524440451	1721.2614900266167		-1877.1347962435016	880.8677825686373	1143.4491200923967	1416.0841651447863	1720.5847819880105	2048.1616253966586	2382.8450797895607	2734.173014771024	-1877.1347962435016	-1378.3640822882776	-1385.0280116449321	-1385.0280116449321	136.17336461967102	118.36012483555587	1038.167231171121	1038.167231171121	2073.1597849676955	408.4546464732357	1720.5847819880105	-1906.13	132.5801974616163	118.36012483555587	1030.3921558854686	-1424.2283028401796							130. ADP30: adp3--species	-1906.13	G	-1629.7166449314489	-1561.2205309010258	-1492.7244168706027	-1424.2283028401796	-1.0831716200332362	-1355.7321888097563	-1287.2360747793332	-1218.73996074891	-1424.2283028401798	-1355.7321888097567	-1218.73996074891	-1287.2360747793336	-1561.2204050270757	-1492.7242909966526	-1424.2281769662295	-1355.7320629358064	-1287.2359489053833	-1424.217953931096	-1363.6715023670038	-1375.7838458937013	-1433.9444021234162	-1363.6713666258095	-1375.7837121769207	-1433.9444021234162	-1433.9444021234162	139.05759698377392	121.93356847616815	122.94769591490603	122.88069707626823	122.31501702040646	-1433.9444021234162	139.05759698377392	121.93356847616815	122.94769591490603	122.88069707626823	122.31501702040646	118.42982025666456	118.36012483555587	118.42982025666457	118.36012483555588	-142.41066786407308	260.8660431084776	213.36407035083707	165.86209759319658	118.36012483555587	70.85815207791606	23.35617932027558	-24.145793437364908	260.8660431084776	213.36407035083707	165.86209759319658	118.36012483555588	70.85815207791607	23.356179320275583	-24.145793437364905	132.23723790408945	128.5041334231912	124.75845304577902	122.88069707626823	120.99955734909356	118.36012483555587	117.22680691037158	113.439562306853	109.63718411577642	101.98446927990284	94.26354702066399	132.23723790408945	128.5041334231912	124.75845304577902	122.88069707626823	120.99955734909356	118.36012483555588	117.22680691037158	113.439562306853	109.63718411577642	101.98446927990284	125.0240541922104	119.17213194581208	118.36012483555587	117.7591989428964	117.28281014135914	125.02405419221041	119.1721319458121	118.36012483555588	117.75919894289642	117.28281014135915	118.36012483555587	118.36012483555587	118.36012483555587	118.36012483555587	118.36012483555587	118.36012483555588	118.36012483555588	118.36012483555588	118.36012483555588	118.36012483555588	122.15880452470515	-1386.1051926223483	134.93356099300127	117.12032120888612	117.59670178162001	118.1976172943099	124.86143154295688	1019.4897576504073	122.15880452470515	-1489.4329644831753	-1489.4329644831753	140.21472798894584	-1386.7181603394308		0.5311610910527583	-1.593483273158275	-1388.8428047036418			-1381.9039923757348	6.972776380131705	17.249962365427674	-1388.963590899413	-1386.7181603394308	-1382.7987251792104	4.860213327847737	29.14982582898263	-1391.1588811805116	-1386.7181603394308			0.001									-1906.13
131. ADP31: hadp2---species	ADP31: hadp2---species	hadp2---species	C10H13N5O10P22-	169	131	hadp2---species	180				10	13	5	10	2	0	0	-2		-10	30	70	425.09		£	-				-	-	-1940.3	-	-	-		-	-	-	-1947.1	-		-1947.1	-		-	-	-	£		-	-2620.94	-2616.8	-	-		-2620.94	-	-	-	-	-	-	-	-	-	-	363.6	-	-	0.001	-17.813239784115144	-1947.1	-1947.1	G	0				ADP31: hadp2---species	-2620.94	G		120.87742583890244	120.7821754300538	120.78217543005381	-1420.372905432668	-1420.372905432668		-100	-1420.372905432668	-1420.372905432668	-3.238755705056737	-1448.033919481954		5.396826159418339	8.107769518110805				2.8724304592042813	3.1858699560418295				120.87742583890244	120.87742583890244		120.87742583890244	1723.6835406211146		-1919.9791547878583	865.4765933790197	1133.9956774974844	1412.568469144579	1723.0068325825082	2056.5214225858613	2397.1426235734684	2754.408305149637	-1919.9791547878583	-1379.6442146696988	-1382.6059610504342	-1382.6059610504342	138.59541521416895	120.7821754300538	1040.589281765619	1040.589281765619	2075.581835562193	410.87669706773363	1723.0068325825082	-1947.1	136.42438355095396	120.7821754300538	1032.8142064799665	-1420.384116750842							131. ADP31: hadp2---species	-1947.1	G	-1642.996487349717	-1568.7923638167586	-1494.5882402838001	-1420.384116750842	-1.0851019272979565	-1346.1799932178835	-1271.975869684925	-1197.7717461519667	-1420.384116750842	-1346.1799932178835	-1197.7717461519667	-1271.9758696849253	-1568.7923078727808	-1494.5881843398224	-1420.384060806864	-1346.1799372739056	-1271.9758137409474	-1420.372905432668	-1359.7792374858873	-1371.9031637653086	-1430.9098909743482	-1359.7791771564675	-1371.9031043356283	-1430.9098909743482	-1430.9098909743482	142.092108132842	124.96807962523621	125.41880293134204	125.35180409270424	125.10039073454345	-1430.9098909743482	142.092108132842	124.96807962523621	125.41880293134204	125.35180409270424	125.10039073454345	120.85187085116249	120.7821754300538	120.8518708511625	120.78217543005381	-124.59742807995758	245.47485391886002	203.91062775592476	162.34640159298928	120.7821754300538	79.217949267119	37.65372310418329	-3.910503058752191	245.47485391886002	203.91062775592476	162.34640159298928	120.78217543005381	79.21794926711901	37.6537231041833	-3.9105030587521874	134.84461135900443	131.05171594147555	127.25323123660715	125.35180409270424	123.44887305650566	120.7821754300538	119.63835721327746	115.82139951902825	111.99771578586441	104.32903345121593	96.63003670618403	134.84461135900443	131.05171594147555	127.25323123660715	125.35180409270424	123.44887305650566	120.78217543005381	119.63835721327746	115.82139951902825	111.99771578586441	104.32903345121593	123.74392181078915	121.14306747905661	120.7821754300538	120.5150972555385	120.30336889929967	123.74392181078916	121.14306747905663	120.78217543005381	120.51509725553852	120.30336889929968	120.7821754300538	120.7821754300538	120.7821754300538	120.7821754300538	120.7821754300538	120.78217543005381	120.78217543005381	120.78217543005381	120.78217543005381	120.78217543005381	124.94411261229357	-1383.084708151508	137.95404546384157	120.14080567972643	120.35253037871927	120.61960393991477	123.58129916153563	1022.2750657379958	124.94411261229357	-1489.4329644831753	-1489.4329644831753	140.21472798894584	-1387.6764071339308		1.593483273158275	-0.7082147880703444	-1389.9781051951593			-1381.9039923757348	10.2632123002652	17.249962365427674	-1388.963590899413	-1387.6764071339308	-1382.7987251792104	7.153735970998911	29.14982582898263	-1391.1588811805116	-1387.6764071339308			0.001									-1947.1
132. ADP32: h2adp--species	ADP32: h2adp--species	h2adp--species	C10H14N5O10P2-	170	132	h2adp--species	181				10	14	5	10	2	0	0	-1		-10	30	70	426.09		£	-				-	-	-1980.2	-	-	-		-	-	-	-1971.98	-		-1971.98	-		-	-	-	£		-	-2638.54	-2653.3	-	-		-2638.54	-	-	-	-	-	-	-	-	-	-	388	-	-	0.001	-17.813239784115144	-1971.98	-1971.98	G	0				ADP32: h2adp--species	-2638.54	G		139.48995491165542	139.39470450280677	139.39470450280677	-1402.0572347867687	-1402.0572347867687		-100	-1402.0572347867687	-1402.0572347867687	-0.8096889262641842	-1430.5287861854147		-13.215702913334638	0.005946889127522986				-15.740098613548696	0.001747648255100859				139.48995491165542	139.48995491165542		139.48995491165542	1742.2960696938676		-1945.1521616635923	866.2758826676575	1140.7327133808271	1425.2432516226272	1741.6193616552614	2081.071698253319	2427.6306458356316	2790.834074006505	-1945.1521616635923	-1363.2529953824974	-1363.9934319776812	-1363.9934319776812	157.20794428692193	139.39470450280677	1059.201810838372	1059.201810838372	2094.1943646349464	429.4892261404866	1741.6193616552614	-1971.98	154.73919178776305	139.39470450280677	1051.4267355527195	-1402.0693085140329							132. ADP32: h2adp--species	-1971.98	G	-1641.8057076205137	-1561.8935745850201	-1481.9814415495266	-1402.0693085140329	-1.099488630172992	-1322.1571754785393	-1242.2450424430458	-1162.332909407552	-1402.0693085140333	-1322.1571754785396	-1162.332909407552	-1242.2450424430458	-1561.893560599026	-1481.9814275635324	-1402.0692945280389	-1322.1571614925451	-1242.2450284570514	-1402.0572347867687	-1339.566603708887	-1352.0714064240376	-1413.404757677809	-1339.566588626532	-1352.0713915666176	-1413.404757677809	-1413.404757677809	159.59724142938126	142.47321292177548	142.58589374830194	142.51889490966414	142.45604157012394	-1413.404757677809	159.59724142938126	142.47321292177548	142.58589374830194	142.51889490966414	142.45604157012394	139.46439992391547	139.39470450280677	139.46439992391547	139.39470450280677	-106.78418829584234	246.27414320749776	210.6476636392675	175.02118407103725	139.39470450280677	103.76822493457675	68.1417453663465	32.515265798116026	246.27414320749776	210.6476636392675	175.02118407103725	139.39470450280677	103.76822493457676	68.14174536634651	32.51526579811603	149.02081181206069	146.42110192335008	143.81999471280406	142.51889490966414	141.21741913345008	139.39470450280677	138.61330413831433	136.00757868042336	133.4001717128036	128.18002906048372	122.95230780556838	149.02081181206069	146.42110192335008	143.81999471280406	142.51889490966414	141.21741913345008	139.39470450280677	138.61330413831433	136.00757868042336	133.4001717128036	128.18002906048372	140.1351410979906	139.48492751505736	139.39470450280677	139.3279349591779	139.2750028701183	140.1351410979906	139.48492751505736	139.39470450280677	139.3279349591779	139.2750028701183	139.39470450280677	139.39470450280677	139.39470450280677	139.39470450280677	139.39470450280677	139.39470450280677	139.39470450280677	139.39470450280677	139.39470450280677	139.39470450280677	142.29972407194532	-1364.1131187529497	156.92563486239987	139.11239507828472	139.16532625303293	139.2320946433318	139.97251844873708	1039.6306771976474	142.29972407194532	-1489.4329644831753	-1489.4329644831753	140.21472798894584	-1371.3174096538428		2.301698061228619	-0.1770536970175861	-1373.7961614120888			-1381.9039923757348	0.013973685030766273	17.249962365427674	-1388.963590899413	-1371.3174096538428	-1382.7987251792104	0.009740035607508454	29.14982582898263	-1391.1588811805116	-1371.3174096538428			0.001									-1971.98
133. ADP33: MgADP-	ADP33: MgADP-	MgADP-	C10H12N5O10P2Mg-	171	133	MgADP-	182				10	12	5	10	2	0	1	-1		-12	28	70	448.4		£	-				-	-	-2372.1	-	-	-		-	-	-	-2388.06	-		-2387.97	-		-	-	-	£		-	-3074.54	-3071.3	-	-		-3074.54	-	-	-	-	-	-	-	-	-	-	223.1	-	-	0.001	-17.813239784115144	-2388.06	-2388.06	G	0				ADP33: MgADP-	-3074.54	G		113.7255825510168	113.63033214216816	113.63033214216817	-1880.309972625439	-1424.009972625439		-100	-1434.009972625439	-1424.009972625439	-0.8096889262641842	-1454.0968907133024							10.024273747089921	57.03964051606711				113.7255825510168	113.7255825510168		113.7255825510168	1716.531697333229		-2360.4304175750462	876.1379898752496	1138.7193273990088	1411.3543724513988	1715.8549892946226	2043.4318327032706	2378.1152870961732	2729.443222077636	-2360.4304175750462	-1861.6597036198223	-1862.400140215006	-1389.7578043383198	131.4435719262833	113.63033214216816	1033.4374384777334	1033.4374384777334	2068.4299922743076	403.724853779848	1715.8549892946226	-2388.06	132.7904371404145	113.63033214216816	1025.6623631920809	-1424.0180631613814							133. ADP33: MgADP-	-2388.06	G	-1629.5064052526507	-1561.0102912222276	-1492.5141771918045	-1424.0180631613814	-1.079862457852916	-1355.5219491309583	-1287.0258351005352	-1218.5297210701121	-1424.0180631613814	-1355.5219491309583	-1218.5297210701121	-1287.0258351005352	-1561.0102772362334	-1492.5141632058103	-1424.018049175387	-1355.521935144964	-1287.0258211145408	-1424.009972625439	-1364.133752502528	-1376.0969036581935	-1433.7364208177592	-1364.133737420173	-1376.1155171863516	-1433.7364208177592	-1436.9728622056966	136.02913690149353	118.90510839388776	119.01778922041422	118.95079038177641	118.88793704223622	-1436.9728622056966	136.02913690149353	118.90510839388776	119.01778922041422	118.95079038177641	118.88793704223622	113.70002756327685	113.63033214216816	113.70002756327686	113.63033214216817	-142.41066786407308	256.1362504150899	208.63427765744936	161.13230489980887	113.63033214216816	66.12835938452835	18.62638662688787	-28.875586130752616	256.1362504150899	208.63427765744936	161.13230489980887	113.63033214216817	66.12835938452837	18.626386626887875	-28.875586130752612	130.0282652690708	125.59833218640073	121.1670017818955	118.95079038177641	116.73420300858295	113.63033214216816	112.299864819488	107.86391616763801	103.42628600605971	94.54569696582138	85.65752932298827	130.0282652690708	125.59833218640074	121.1670017818955	118.95079038177641	116.73420300858295	113.63033214216817	112.299864819488	107.86391616763801	103.42628600605971	94.54569696582138	114.370768737352	113.72055515441875	113.63033214216816	113.56356259853928	113.51063050947968	114.37076873735201	113.72055515441876	113.63033214216817	113.56356259853929	113.5106305094797	95.81709235805292	107.69258554746293	113.63033214216816	119.56807873687316	125.50582533157817	95.81709235805293	107.69258554746294	113.63033214216817	119.56807873687318	125.50582533157818	118.7316195440576	-1386.4369976317791	134.60175598357046	116.78851619945532	113.40095389239433	113.4677222826932	114.20814608809847	1016.0625726697598	118.7316195440576	-1489.4329644831753	-1489.4329644831753	140.21472798894584	-1389.8151216830258		2.6558054552637915	-0.1770536970175861	-1392.6479808353072								-1382.7987251792104	16.951943080631292	29.14982582898263	-1391.1588811805116	-1389.8151216830258												-2388.06
134. ADP34: MgHADP	ADP34: MgHADP	MgHADP	C10H13N5O10P2Mg	172	134	MgHADP	183				10	13	5	10	2	0	1	0		-12	28	70	449.4		£	-				-	-	-2412	-	-	-		-	-	-	-2416.77	-		-2416.67	-		-	-	-	£		-	-3075.44	-3072.5	-	-		-3075.44	-	-	-	-	-	-	-	-	-	-	316.3	-	-	0.001	-17.813239784115144	-2416.77	-2416.77	G	0				ADP34: MgHADP	-3075.44	G		126.20094294455438	126.10569253570574	126.10569253570576	-1867.443679832068	-1411.143679832068		-100	-1421.143679832068	-1411.143679832068	0	-1442.0411352692915							-2.4510866464476635	0.3720387683688889				126.20094294455438	126.20094294455438		126.20094294455438	1729.0070577267666		-2390.2597199396273	870.8001104846717	1139.319194603136	1417.8919862502312	1728.3303496881604	2061.8449396915134	2402.4661406791206	2759.7318222552885	-2390.2597199396273	-1849.9247798214678	-1849.9247798214678	-1377.2824439447822	143.9189323198209	126.10569253570574	1045.912798871271	1045.912798871271	2080.9053526678454	416.2002141733856	1728.3303496881604	-2416.77	145.6558675246954	126.10569253570574	1038.1377235856185	-1411.1526327771005							134. ADP34: MgHADP	-2416.77	G	-1633.7650033759758	-1559.5608798430173	-1485.356756310059	-1411.1526327771005	-1.0894311076018723	-1336.948509244142	-1262.7443857111837	-1188.5402621782255	-1411.152632777101	-1336.9485092441425	-1188.5402621782255	-1262.7443857111841	-1559.5608798430176	-1485.3567563100592	-1411.152632777101	-1336.9485092441425	-1262.7443857111841	-1411.143679832068	-1350.5303087764823	-1362.6417182615153	-1421.6806653737483	-1350.5303087764823	-1362.6603466470933	-1421.6806653737483	-1424.9171067616858	148.0848923455044	130.96086383789861	130.96086383789861	130.8938649992608	130.8938649992608	-1424.9171067616858	148.0848923455044	130.96086383789861	130.96086383789861	130.8938649992608	130.8938649992608	126.17538795681443	126.10569253570574	126.17538795681445	126.10569253570576	-124.59742807995758	250.79837102451197	209.2341448615767	167.66991869864123	126.10569253570574	84.54146637277094	42.97724020983524	1.4130140468997539	250.79837102451197	209.2341448615767	167.66991869864123	126.10569253570576	84.54146637277096	42.977240209835244	1.4130140468997574	140.869224298333	136.87908057870413	132.88893685907524	130.8938649992608	128.89879313944616	126.10569253570574	124.9086494198175	120.91850570018862	116.92836198055997	108.94807454130085	100.96778710204333	140.869224298333	136.87908057870413	132.88893685907524	130.8938649992608	128.89879313944616	126.10569253570576	124.9086494198175	120.91850570018862	116.92836198055997	108.94807454130085	126.10569253570574	126.10569253570574	126.10569253570574	126.10569253570574	126.10569253570574	126.10569253570576	126.10569253570576	126.10569253570576	126.10569253570576	126.10569253570576	108.2924527515905	120.16794594100051	126.10569253570574	132.04343913041075	137.98118572511575	108.29245275159052	120.16794594100053	126.10569253570576	132.04343913041075	137.98118572511575	130.73753437577238	-1373.841950462973	147.19680315237656	129.3835633682614	125.94306988645222	125.94306988645222	125.94306988645222	1028.0684875014745	130.73753437577238	-1489.4329644831753	-1489.4329644831753	140.21472798894584	-1378.4665270858209		3.009912849298964	0	-1381.4764399351197								-1382.7987251792104	0.17419341389718102	29.14982582898263	-1391.1588811805116	-1378.4665270858209												-2416.77
135. ADP35: adp-blend [H+, G]	ADP35: adp-blend [H+, G]	adp-reactant [H+, G]		173	135	adp-reactant [H+, G]	184				10	13	5	10	2	0				-12	28	68	425.09		£	-				-	-	-	-	-	-		-	-	-	-	-		-	-		-	-	-	£		-	-	-	-	-		-	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-	-	G	0				ADP35: adp-reactant [H+, G]	-	G											0						117.60394392580396						117.93940643384911		117.93940643384911		117.93940643384911	1720.7455212160612		-1945.1522580776955	864.1229897856197	1133.7863751022117	1412.0189496869482	1719.7924144892418	2048.0779936455456	2382.837339245999	2734.172308229339	-1945.1522580776955	-1380.806246603616	-1385.8203791437008	-1385.8203791437008	135.38099712090224	117.56775733678708	1037.3748636723524	1037.3748636723524	2072.3674174689268	407.662278974467	1719.7924144892418	-1971.980108510585	132.10310380594674	117.56775733678708	1029.5997883866999	-1424.705396495849		-1422.2		1.0106655605284451		-1422.2	135. ADP35: adp-reactant [H+, G]	-	G	-1644.1974129224375	-1569.0488454549873	-1495.5561990696472	-1424.705396495849	-1.082781609955243	-1355.7842193039412	-1287.241326955299	-1218.7404864646146	-1424.7053964958493	-1355.7842193039417	-1218.7404864646146	-1287.2413269552994	-1569.0487888782895	-1495.5561209885966	-1424.7052828692613	-1355.78409488252	-1287.2412012293557	-1424.6948965327028	-1364.140104656662	-1376.2544675307722	-1434.5838450005026	-1364.1399819067974	-1376.254346662017	-1434.5838450005026	-1434.5838450005026	138.4181541066875	121.29412559908172	122.1683633699575	122.1013645313197	121.61665732429876	-1434.5838450005026	138.4181541066875	121.29412559908172	122.1683633699575	122.1013645313197	121.61665732429876	117.63745275789577	117.56775733678708	117.63745275789579	117.5677573367871	-126.18184389161087	244.12125032545998	203.7013253606521	161.79688213535837	117.56775733678708	70.7745203268032	23.34843877671343	-24.146499979050127	244.12125032545998	203.7013253606521	161.79688213535837	117.5677573367871	70.77452032680321	23.348438776713433	-24.146499979050127	131.49245664309606	127.74451590900713	123.98530511279155	122.1013645313197	120.21446989133358	117.56775733678708	116.43161297016901	112.636304764958	108.82808926760583	101.17099504263273	93.45621567721017	131.49245664309606	127.74451590900713	123.98530511279155	122.1013645313197	120.21446989133358	117.5677573367871	116.43161297016901	112.636304764958	108.82808926760583	101.17099504263273	122.58188987687198	118.24791945503205	117.56775733678708	117.0538185537618	116.6404046607873	122.581889876872	118.24791945503208	117.5677573367871	117.05381855376181	116.64040466078731	117.56775733678708	117.56775733678708	117.56775733678708	117.56775733678708	117.56775733678708	117.5677573367871	117.5677573367871	117.5677573367871	117.5677573367871	117.5677573367871	121.46042870757272	-1386.7476150667735	134.29113854857604	116.47789876446092	116.89130412234509	117.40523229399444	122.41926722761846	1018.791381833275	121.46042870757272	-1495.5561209885966	-1495.5561209885966	114.75585946280279			2.301698061228619	0								-1388.963590899413					-1388.963590899413			0.001									-
136. ADP36: adp-blend [HMg, G]	ADP36: adp-blend [HMg, G]	adp-reactant [HMg, G]		174	136	adp-reactant [HMg, G]	185				10	13	5	10	2	0				-12	28	68	425.09		-	-				-	-	-	-	-	-		-	-	-	-	-		-	-		-	-	-	-		-	-	-	-	-		-	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-	-	G	0				ADP36: adp-reactant [HMg, G]	-	-											0												113.25143107738985		113.25143107738985		113.25143107738985	1716.057545859602		-2390.25973467632	863.9425666763591	1133.2450842474261	1409.8476458499724	1715.380837820996	2043.0766194867974	2377.7711987821654	2729.100150229103	-2390.25973467632	-1861.6814054773906	-1862.416256610521	-1390.2319558119468	130.96942045265638	113.15618066854121	1032.9632870041066	1032.9632870041066	2067.955840800681	403.2507023062212	1715.380837820996	-2416.7700231468866	130.6987937195227	113.15618066854121	1025.1882117184539	-1426.1097065822732		-1423.3		1.1334228664399058		-1424.3	136. ADP36: adp-reactant [HMg, G]	-	G	-1644.2405137729124	-1569.1952172720567	-1496.224573970395	-1426.1097065822732	-1.079412846399315	-1357.3754872996221	-1288.8542699855786	-1220.3556317394386	-1426.1097065822732	-1357.3754872996224	-1220.3556317394386	-1288.8542699855789	-1569.1951634243453	-1496.224511211552	-1426.1096360829995	-1357.3754151973	-1288.854197705348	-1426.1002468855984	-1365.8603296696135	-1377.9004856668423	-1435.9223930638923	-1365.8602608273661	-1377.9094726301737	-1435.9223930638923	-1437.7877597373097	135.21423936988046	118.09021086227467	118.38912612308317	118.32212728444537	118.16149184771109	-1437.7877597373097	135.21423936988046	118.09021086227467	118.38912612308317	118.32212728444537	118.16149184771109	113.2258760896499	113.15618066854121	113.22587608964992	113.15618066854123	-130.68939613880946	243.94082721619932	203.16003450586666	159.6255782983826	113.15618066854121	65.77314616805519	18.28229831288004	-29.218657979286284	243.94082721619932	203.16003450586666	159.6255782983826	113.15618066854123	65.7731461680552	18.282298312880048	-29.218657979286284	128.91547565668787	124.70943355588595	120.46070038748643	118.32212728444537	116.1750481958422	113.15618066854121	111.85815551753737	107.51526355399058	103.15098153606033	94.37318476523059	85.54816577362243	128.91547565668787	124.70943355588597	120.46070038748643	118.32212728444537	116.1750481958422	113.15618066854123	111.85815551753737	107.51526355399058	103.15098153606033	94.37318476523059	114.26112123615366	113.33608004658257	113.15618066854121	113.00843164197819	112.88101659373575	114.26112123615367	113.33608004658258	113.15618066854123	113.0084316419782	112.88101659373577	95.80059501908192	107.63103272792739	113.15618066854121	116.64813692023745	117.46829436879142	95.80059501908192	107.6310327279274	113.15618066854123	116.64813692023745	117.46829436879143	118.0051963263086	-1388.3226612599185	132.71609235543107	114.90285257131593	112.84584130110238	112.99358504887203	114.09849858690013	1015.3361494520108	118.0051963263086	-1496.224511211552	-1496.224511211552	113.35150624906457			2.301698061228619	0													-1391.1588811805116												-
137. ADP40: adp3--species	ADP40: adp3--species	adp3--species	C10H12N5O10P23-	176	137	adp3--species	187				10	12	5	10	2	0	0	-3		-10	30	70	424.09		£	-				-	-	-1900.3	-	-	-		-	-	-	-1906.13	-		-1906.13	-		-	-	-	£		-	-2626.54	-2620.8	-	-		-2620.8	-	-	-	-	-	-	-	-	-	-	207.4	-	-	0.001	-17.813239784115144	-1900.3	-1900.3	O	0				ADP40: adp3--species	-2620.8	O		124.28899758215411	124.19374717330547	124.19374717330548	-1418.3879539310958	-1418.3879539310958		-100	-1418.3879539310958	-1418.3879539310958	-7.287200336377658	-1445.2384306310216	127.86888724903345	3.579889666879339	4.0077788250012745	5.282530494020495		128.96975970243338	4.680762120279269	6.607452425323533	9.61848647702502			124.28899758215411	124.28899758215411		124.28899758215411	1727.0951123643663		-1871.301173905752	886.7014049063869	1149.2827424301463	1421.917787482536	1726.41840432576	2053.995247734408	2388.6787021273103	2740.0066371087737	-1871.301173905752	-1372.530459950528	-1379.1943893071825	-1379.1943893071825	142.00698695742062	124.19374717330547	1044.0008535088707	1044.0008535088707	2078.993407305445	414.2882688109853	1726.41840432576	-1900.3	138.41019746161646	124.19374717330547	1036.2257782232182	-1418.3983028401794							137. ADP40: adp3--species	-1900.3	O	-1623.8866449314487	-1555.3905309010256	-1486.8944168706025	-1418.3983028401794	-1.0876263016765315	-1349.9021888097564	-1281.4060747793333	-1212.9099607489102	-1418.3983028401794	-1349.9021888097564	-1212.9099607489102	-1281.4060747793333	-1555.3904050270755	-1486.8942909966524	-1418.3981769662291	-1349.902062935806	-1281.405948905383	-1418.3879539310958	-1357.836974444817	-1369.9502235559517	-1428.1144021234159	-1357.8368387036228	-1369.9500898391711	-1428.1144021234159	-1428.1144021234159	144.8875969837743	127.76356847616853	128.77769591490642	128.71069707626862	128.14501702040684	-1428.1144021234159	144.8875969837743	127.76356847616853	128.77769591490642	128.71069707626862	128.14501702040684	124.26344259441416	124.19374717330547	124.26344259441417	124.19374717330548	-142.41066786407308	266.6996654462272	219.19769268858667	171.69571993094618	124.19374717330547	76.69177441566566	29.189801658025182	-18.312171099615306	266.6996654462272	219.19769268858667	171.69571993094618	124.19374717330548	76.69177441566568	29.189801658025186	-18.312171099615302	138.0596913671116	134.3296055010046	130.58694373838367	128.71069707626862	126.83106665648923	124.19374717330547	123.06133483255826	119.27710884383116	115.47774926754559	107.8310716612545	100.11618663159814	138.0596913671116	134.3296055010046	130.58694373838367	128.71069707626862	126.83106665648923	124.19374717330548	123.06133483255826	119.27710884383116	115.47774926754559	107.8310716612545	130.85767652996	125.00575428356169	124.19374717330547	123.592821280646	123.11643247910874	130.85767652996	125.0057542835617	124.19374717330548	123.59282128064602	123.11643247910875	124.19374717330547	124.19374717330547	124.19374717330547	124.19374717330547	124.19374717330547	124.19374717330548	124.19374717330548	124.19374717330548	124.19374717330548	124.19374717330548	127.98880452470553	-1380.2715702845987	140.76718333075087	122.95394354663573	123.43032411936962	124.0312396320595	130.69505388070647	1025.3197576504076	127.98880452470553	-1484.4049644831753	-1484.4049644831753	145.2427279889459	-1380.8845380016812		0.5311610910527583	-1.593483273158275	-1383.0091823658922			-1380.309357125022	1.2611517007710629	3.1236782043218634	-1383.132916993387	-1380.8845380016812					-1380.8845380016812			0.001									-1900.3
138. ADP41: hadp2---species	ADP41: hadp2---species	hadp2---species	C10H13N5O10P22-	177	138	hadp2---species	188				10	13	5	10	2	0	0	-2		-10	30	70	425.09		£	-				-	-	-1940.3	-	-	-		-	-	-	-1947.1	-		-1947.1	-		-	-	-	£		-	-2620.94	-2616.8	-	-		-2620.94	-	-	-	-	-	-	-	-	-	-	363.6	-	-	0.001	-17.813239784115144	-1940.3	-1940.3	O	0				ADP41: hadp2---species	-2616.8	O		127.78448604349714	127.6892356346485	127.68923563464851	-1413.572905432668	-1413.572905432668		-100	-1413.572905432668	-1413.572905432668	-3.238755705056737	-1441.233919481954		0.08440120553630948	1.0332712592670836				1.1852736589362394	1.6130616312259984				127.78448604349714	127.78448604349714		127.78448604349714	1730.5906008257093		-1913.0720945832636	872.3836535836144	1140.9027377020789	1419.475529349174	1729.9138927871031	2063.4284827904557	2404.0496837780634	2761.3153653542317	-1913.0720945832636	-1372.7371544651041	-1375.6989008458395	-1375.6989008458395	145.50247541876365	127.6892356346485	1047.4963419702137	1047.4963419702137	2082.488895766788	417.78375727232833	1729.9138927871031	-1940.3	143.22438355095414	127.6892356346485	1039.7212666845612	-1413.5841167508418							138. ADP41: hadp2---species	-1940.3	O	-1636.196487349717	-1561.9923638167586	-1487.7882402838002	-1413.5841167508418	-1.0903975112122883	-1339.3799932178833	-1265.175869684925	-1190.9717461519667	-1413.5841167508422	-1339.3799932178838	-1190.9717461519667	-1265.1758696849254	-1561.9923078727809	-1487.7881843398225	-1413.5840608068643	-1339.3799372739059	-1265.1758137409474	-1413.572905432668	-1352.8454122301434	-1364.9961035607137	-1424.1098909743482	-1352.8453519007237	-1364.9960441310334	-1424.1098909743482	-1424.1098909743482	148.89210813284194	131.76807962523617	132.218802931342	132.1518040927042	131.9003907345434	-1424.1098909743482	148.89210813284194	131.76807962523617	132.218802931342	132.1518040927042	131.9003907345434	127.75893105575719	127.6892356346485	127.7589310557572	127.68923563464851	-124.59742807995758	252.38191412345472	210.81768796051946	169.2534617975842	127.6892356346485	86.12500947171347	44.56078330877799	2.9965571458427362	252.38191412345472	210.81768796051946	169.2534617975842	127.68923563464851	86.12500947171348	44.560783308778	2.99655714584274	141.4215692660983	137.71789068573162	134.00862281802588	132.1518040927042	130.29348147508685	127.6892356346485	126.5721824690213	122.84444161193476	119.10997471593336	111.61972605560999	104.09916298490273	141.4215692660983	137.71789068573162	134.00862281802588	132.1518040927042	130.29348147508685	127.68923563464851	126.5721824690213	122.84444161193476	119.10997471593336	111.61972605560999	130.65098201538385	128.0501276836513	127.6892356346485	127.4221574601332	127.21042910389437	130.65098201538385	128.0501276836513	127.68923563464851	127.42215746013322	127.21042910389438	127.6892356346485	127.6892356346485	127.6892356346485	127.6892356346485	127.6892356346485	127.68923563464851	127.68923563464851	127.68923563464851	127.68923563464851	127.68923563464851	131.74411261229352	-1376.1776479469133	144.86110566843627	127.04786588432113	127.25959058331397	127.52666414450947	130.4883593661303	1029.0750657379958	131.74411261229352	-1484.4049644831753	-1484.4049644831753	145.2427279889459	-1380.7693469293358		1.593483273158275	-0.7082147880703444	-1383.0710449905644			-1380.309357125022	1.203889778517263	3.1236782043218634	-1383.132916993387	-1380.7693469293358					-1380.7693469293358			0.001									-1940.3
139. ADP42:h2adp--species	ADP42:h2adp--species	h2adp--species	C10H14N5O10P2-	178	139	h2adp--species	189				10	14	5	10	2	0	0	-1		-10	30	70	426.09		£	-				-	-	-1980.2	-	-	-		-	-	-	-1971.98	-		-1971.98	-		-	-	-	£		-	-2638.54	-2653.3	-	-		-2638.54	-	-	-	-	-	-	-	-	-	-	388	-	-	0.001	-17.813239784115144	-1980.2	-1980.2	O	0				ADP42:h2adp--species	-2653.3	O		131.53317812144914	131.4379277126005	131.4379277126005	-1410.277234786769	-1410.277234786769		-100	-1410.2772347867688	-1410.2772347867688	-0.8096889262641842	-1438.748786185415		-3.664290872415691	0.24148040975213741				-2.563418419015761	0.3555564184473061				131.53317812144914	131.53317812144914		131.53317812144914	1734.3392929036613		-1953.1089384537984	858.3191058774514	1132.7759365906209	1417.286474832421	1733.6625848650551	2073.114921463113	2419.6738690454254	2782.8772972162988	-1953.1089384537984	-1371.2097721727037	-1371.9502087678875	-1371.9502087678875	149.25116749671565	131.4379277126005	1051.2450340481657	1051.2450340481657	2086.23758784474	421.53244935028033	1733.6625848650551	-1980.2	146.5191917877628	131.4379277126005	1043.4699587625132	-1410.289308514033							139. ADP42:h2adp--species	-1980.2	O	-1650.025707620514	-1570.1135745850202	-1490.2014415495266	-1410.289308514033	-1.0932668051352106	-1330.3771754785394	-1250.4650424430456	-1170.552909407552	-1410.289308514033	-1330.3771754785396	-1170.552909407552	-1250.465042443046	-1570.113560599026	-1490.2014275635324	-1410.2892945280387	-1330.3771614925452	-1250.4650284570516	-1410.277234786769	-1347.4575746966445	-1360.0281832142437	-1421.6247576778092	-1347.4575596142895	-1360.0281683568237	-1421.6247576778092	-1421.6247576778092	151.377241429381	134.25321292177523	134.3658937483017	134.2988949096639	134.2360415701237	-1421.6247576778092	151.377241429381	134.25321292177523	134.3658937483017	134.2988949096639	134.2360415701237	131.5076231337092	131.4379277126005	131.5076231337092	131.4379277126005	-106.78418829584257	238.3173664172917	202.69088684906146	167.0644072808312	131.4379277126005	95.81144814437093	60.18496857614023	24.558489007909976	238.3173664172917	202.69088684906146	167.0644072808312	131.4379277126005	95.81144814437094	60.184968576140236	24.55848900790998	140.25243012499055	137.8720729111078	135.49031837538988	134.2988949096639	133.1070954708642	131.4379277126005	130.72233315055678	128.33596036749367	125.94790607470199	121.16646877203851	116.3774528667789	140.25243012499055	137.8720729111078	135.49031837538988	134.2988949096639	133.1070954708642	131.4379277126005	130.72233315055678	128.33596036749367	125.94790607470199	121.16646877203851	132.17836430778434	131.5281507248511	131.4379277126005	131.37115816897162	131.31822607991202	132.17836430778434	131.5281507248511	131.4379277126005	131.37115816897162	131.31822607991202	131.4379277126005	131.4379277126005	131.4379277126005	131.4379277126005	131.4379277126005	131.4379277126005	131.4379277126005	131.4379277126005	131.4379277126005	131.4379277126005	134.07972407194507	-1372.069895543156	148.9688580721936	131.15561828807844	131.20854946282665	131.27531785312553	132.0157416585308	1031.4106771976471	134.07972407194507	-1484.4049644831753	-1484.4049644831753	145.2427279889459	-1379.2741864440488		2.301698061228619	-0.1770536970175861	-1381.752938202295			-1380.309357125022	0.6586367250335375	3.1236782043218634	-1383.132916993387	-1379.2741864440488					-1379.2741864440488			0.001									-1980.2
140. ADP43: MgADP-	ADP43: MgADP-	MgADP-	C10H12N5O10P2Mg-	179	140	MgADP-	190				10	12	5	10	2	0	1	-1		-12	28	70	448.4		£	-				-	-	-2372.1	-	-	-		-	-	-	-2388.06	-		-2387.97	-		-	-	-	£		-	-3074.54	-3071.3	-	-		-3074.54	-	-	-	-	-	-	-	-	-	-	223.1	-	-	0.001	-17.813239784115144	-2372.1	-2372.1	O	0				ADP43: MgADP-	-3071.3	O		130.19753961960654	130.1022892107579	130.1022892107579	-1864.349972625439	-1408.049972625439		-100	-1418.049972625439	-1408.049972625439	-0.8096889262641842	-1438.1368907133024							-1.2277799171731658	0.6093997401207095				130.19753961960654	130.19753961960654		130.19753961960654	1733.0036544018187		-2343.9584605064565	892.6099469438393	1155.1912844675985	1427.8263295199886	1732.3269463632123	2059.9037897718604	2394.587244164763	2745.915179146226	-2343.9584605064565	-1845.1877465512325	-1845.9281831464164	-1373.28584726973	147.91552899487306	130.1022892107579	1049.9093955463231	1049.9093955463231	2084.9019493428978	420.19681084843774	1732.3269463632123	-2372.1	148.75043714041453	130.1022892107579	1042.1343202606706	-1408.0580631613814							140. ADP43: MgADP-	-2372.1	O	-1613.5464052526506	-1545.0502912222275	-1476.5541771918045	-1408.0580631613814	-1.0924660303619058	-1339.5619491309583	-1271.0658351005352	-1202.569721070112	-1408.0580631613814	-1339.5619491309583	-1202.569721070112	-1271.0658351005352	-1545.0502772362333	-1476.5541632058103	-1408.058049175387	-1339.5619351449639	-1271.0658211145408	-1408.049972625439	-1347.533806166791	-1359.6249465896037	-1417.7764208177591	-1347.533791084436	-1359.6435601177618	-1417.7764208177591	-1421.0128622056966	151.98913690149357	134.8651083938878	134.97778922041425	134.91079038177645	134.84793704223625	-1421.0128622056966	151.98913690149357	134.8651083938878	134.97778922041425	134.91079038177645	134.84793704223625	130.1719846318666	130.1022892107579	130.1719846318666	130.1022892107579	-142.41066786407308	272.6082074836796	225.1062347260391	177.60426196839862	130.1022892107579	82.6003164531181	35.09834369547762	-12.40362906216287	272.6082074836796	225.1062347260391	177.60426196839862	130.1022892107579	82.60031645311811	35.098343695477624	-12.403629062162867	144.92168804284216	140.91838585066353	136.91368633665016	134.91079038177645	132.9075184538286	130.1022892107579	128.89981115522505	124.89049339386649	120.87949412277962	112.85216686352368	104.81726100167342	144.92168804284216	140.91838585066353	136.91368633665016	134.91079038177645	132.9075184538286	130.1022892107579	128.89981115522505	124.89049339386649	120.87949412277962	112.85216686352368	130.84272580594174	130.1925122230085	130.1022892107579	130.03551966712902	129.98258757806943	130.84272580594174	130.1925122230085	130.1022892107579	130.03551966712902	129.98258757806943	112.28904942664266	124.16454261605267	130.1022892107579	136.0400358054629	141.9777824001679	112.28904942664268	124.16454261605269	130.1022892107579	136.0400358054629	141.9777824001679	134.69161954405763	-1369.9650405631894	151.0737130521602	133.26047326804505	129.87291096098406	129.93967935128293	130.6801031566882	1032.02257266976	134.69161954405763	-1484.4049644831753	-1484.4049644831753	145.2427279889459	-1373.343164614436		2.6558054552637915	-0.1770536970175861	-1376.1760237667174												-1373.343164614436												-2372.1
141. ADP44: MgHADP	ADP44: MgHADP	MgHADP	C10H13N5O10P2Mg	180	141	MgHADP	191				10	13	5	10	2	0	1	0		-12	28	70	449.4		£	-				-	-	-2412	-	-	-		-	-	-	-2416.77	-		-2416.67	-		-	-	-	£		-	-3075.44	-3072.5	-	-		-3075.44	-	-	-	-	-	-	-	-	-	-	316.3	-	-	0.001	-17.813239784115144	-2412	-2412	O	0				ADP44: MgHADP	-3072.5	O		131.04459714545996	130.94934673661132	130.94934673661132	-1862.673679832068	-1406.373679832068		-100	-1416.373679832068	-1406.373679832068	0	-1437.2711352692916							-2.0748374430265812	0.4330162619074745				131.04459714545996	131.04459714545996		131.04459714545996	1733.8507119276721		-2385.416065738722	875.6437646855773	1144.162848804042	1422.735640451137	1733.1740038890657	2066.688593892419	2407.309794880026	2764.5754764561943	-2385.416065738722	-1845.0811256205625	-1845.0811256205625	-1372.4387897438767	148.76258652072647	130.94934673661132	1050.7564530721766	1050.7564530721766	2085.749006868751	421.04386837429115	1733.1740038890657	-2412	150.42586752469538	130.94934673661132	1042.981377786524	-1406.3826327771005							141. ADP44: MgHADP	-2412	O	-1628.9950033759758	-1554.7908798430174	-1480.586756310059	-1406.3826327771005	-1.0931784807998475	-1332.178509244142	-1257.9743857111837	-1183.7702621782255	-1406.382632777101	-1332.1785092441426	-1183.7702621782255	-1257.9743857111841	-1554.7908798430176	-1480.5867563100592	-1406.382632777101	-1332.1785092441426	-1257.9743857111841	-1406.373679832068	-1345.6682410253507	-1357.7980640606095	-1416.9106653737483	-1345.6682410253507	-1357.8166924461875	-1416.9106653737483	-1420.1471067616858	152.85489234550437	135.7308638378986	135.7308638378986	135.6638649992608	135.6638649992608	-1420.1471067616858	152.85489234550437	135.7308638378986	135.7308638378986	135.6638649992608	135.6638649992608	131.01904215772	130.94934673661132	131.01904215772	130.94934673661132	-124.59742807995758	255.64202522541754	214.07779906248228	172.51357289954703	130.94934673661132	89.38512057367629	47.82089441074081	6.256668247805557	255.64202522541754	214.07779906248228	172.51357289954703	130.94934673661132	89.3851205736763	47.82089441074082	6.25666824780556	145.48577804644634	141.55701282757195	137.62824760869754	135.6638649992608	133.6994823898236	130.94934673661132	129.77071717094918	125.84195195207523	121.91318673320129	114.05565629545112	106.19812585770322	145.48577804644634	141.55701282757195	137.62824760869754	135.6638649992608	133.6994823898236	130.94934673661132	129.77071717094918	125.84195195207523	121.91318673320129	114.05565629545112	130.94934673661132	130.94934673661132	130.94934673661132	130.94934673661132	130.94934673661132	130.94934673661132	130.94934673661132	130.94934673661132	130.94934673661132	130.94934673661132	113.13610695249608	125.01160014190609	130.94934673661132	136.88709333131632	142.82483992602133	113.13610695249609	125.0116001419061	130.94934673661132	136.88709333131632	142.82483992602133	135.50753437577237	-1368.9982962620675	152.04045735328214	134.22721756916698	130.78672408735778	130.78672408735778	130.78672408735778	1032.8384875014744	135.50753437577237	-1484.4049644831753	-1484.4049644831753	145.2427279889459	-1373.6228728849155		3.009912849298964	0	-1376.6327857342144												-1373.6228728849155												-2412
142. ADP45: adp-blend [H+, O]	ADP45: adp-blend [H+, O]	adp-reactant [H+, O]		181	142	adp-reactant [H+, O]	192				10	?	5		2		0	?							£	-				-	-	-	-	-	-		-	-	-	-	-		-	-		-	-	-	£		-	-	-	-	-		-	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-	-	O	0				ADP45: adp-reactant [H+, O]	-	O																	123.57683454933581						123.74289817144243		123.74289817144243		123.74289817144243	1726.5490129536545		-1953.1089386937465	858.3105775342974	1132.6811558475622	1416.171577797503	1725.7719477256596	2053.939606885968	2388.6736700968845	2740.006178783652	-1953.1089386937465	-1374.9686432187987	-1379.840845907283	-1379.840845907283	141.36053035732013	123.54729057320498	1043.3543969087702	1043.3543969087702	2078.3469507053446	413.64181221088484	1725.7719477256596	-1980.2000002535663	137.99700252922491	123.54729057320498	1035.5793216231177	-1418.811497772571		-1423.3		-1.810641400326647		-1422.2	142. ADP45: adp-reactant [H+, O]	-	O	-1650.035119740455	-1570.2117803651013	-1491.4295545076152	-1418.811497772571	-1.0872158834106642	-1349.938415585785	-1281.4096367976006	-1212.910316334281	-1418.811497772571	-1349.938415585785	-1212.910316334281	-1281.4096367976006	-1570.2117645723736	-1491.429512905876	-1418.8113839834828	-1349.9382907420527	-1281.409511024221	-1418.8009887763812	-1358.180639740384	-1370.3048918176712	-1428.7103618624558	-1358.1805143599859	-1370.3047687098756	-1428.7103618624558	-1428.7103618624558	144.2916372447345	127.16760873712872	128.02551082708658	127.95851198844876	127.48413529778229	-1428.7103618624558	144.2916372447345	127.16760873712872	128.02551082708658	127.95851198844876	127.48413529778229	123.61698599431367	123.54729057320498	123.61698599431368	123.54729057320499	-114.56593990269535	238.30883807413778	202.59610610600268	165.94951024591322	123.54729057320498	76.63613356722541	29.184769627599344	-18.312629424736883	238.30883807413778	202.59610610600268	165.94951024591322	123.54729057320499	76.63613356722543	29.18476962759935	-18.31262942473688	136.78760682679263	133.333645333397	129.77087885405177	127.95851198844876	126.12985175751017	123.54729057320498	122.43373592535754	118.69823169484158	114.93318395538849	107.33506490287496	99.66017017341342	136.78760682679263	133.333645333397	129.77087885405177	127.95851198844876	126.12985175751017	123.54729057320499	122.43373592535754	118.69823169484158	114.93318395538849	107.33506490287496	128.41949326168944	124.23468589299601	123.54729057320498	123.02631061421151	122.60661988981485	128.41949326168944	124.23468589299603	123.54729057320499	123.02631061421152	122.60661988981487	123.54729057320498	123.54729057320498	123.54729057320498	123.54729057320498	123.54729057320498	123.54729057320499	123.54729057320499	123.54729057320499	123.54729057320499	123.54729057320499	127.32790485972602	-1380.7813980100684	140.25735560528128	122.44411582116614	122.8637977662701	123.38476676168317	128.2568706124359	1024.6588579854283	127.32790485972602	-1491.429512905876	-1491.429512905876	120.6497583485814												-1383.132916993387					-1383.132916993387			0.001									-
143. ADP46: adp-blend [H+Mg, O]	ADP46: adp-blend [H+Mg, O]	adp-reactant [H+Mg, O]		182	143	adp-reactant [H+Mg, O]	193				10	?	5		2		?	?							-	-				-	-	-	-	-	-		-	-	-	-	-		-	-		-	-	-	-		-	-	-	-	-		-	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-	-	O	0				ADP46: adp-reactant [H+Mg, O]	-	O																							123.35817709573739		123.35817709573739		123.35817709573739	1726.1642918779496		-2385.4160658739947	858.3082977756219	1132.6568516554098	1415.981068543921	1725.4875838393432	2053.712316005674	2388.45416613893	2739.7874095364737	-2385.4160658739947	-1846.8532913436122	-1847.2589416601234	-1380.1252097935992	141.0761664710039	123.26292668688875	1043.070033022454	1043.070033022454	2078.062586819028	413.3574483245686	1725.4875838393432	-2412.000000253566	137.9486174280606	123.26292668688875	1035.2949577368015	-1418.8598828737354		-1423.3		-1.7911230704054355		-1424.3	143. ADP46: adp-reactant [H+Mg, O]	-	O	-1650.035631431871	-1570.216799843177	-1491.46665486081	-1418.8598828737354	-1.0869417611877854	-1349.9777246403883	-1281.447741186677	-1212.9482971893085	-1418.8598828737354	-1349.9777246403883	-1212.9482971893085	-1281.447741186677	-1570.216784081849	-1491.4666138429257	-1418.8597711049447	-1349.977601551364	-1281.4476171195756	-1418.8494150213774	-1358.2298848520384	-1370.3537322731663	-1428.76118331872	-1358.2297617361796	-1370.3539761544394	-1428.76118331872	-1428.8929263815141	144.1090727256759	126.98504421807013	127.77752159155827	127.71052275292047	127.27466552845017	-1428.8929263815141	144.1090727256759	126.98504421807013	127.77752159155827	127.71052275292047	127.27466552845017	123.33262210799744	123.26292668688875	123.33262210799745	123.26292668688876	-114.94838121972482	238.3065583154622	202.57180191385038	165.75900099233132	123.26292668688875	76.40884268693156	28.96526566964432	-18.531398671915234	238.3065583154622	202.57180191385038	165.75900099233132	123.26292668688876	76.40884268693158	28.965265669644324	-18.53139867191523	136.62565033217098	133.1356291481493	129.53894682437632	127.71052275292047	125.86636281197207	123.26292668688875	122.14068267638906	118.37713512374384	114.58521731611908	106.93640229286464	99.21557791209949	136.62565033217098	133.1356291481493	129.53894682437632	127.71052275292047	125.86636281197207	123.26292668688876	122.14068267638906	118.37713512374384	114.58521731611908	106.93640229286464	127.0512188476346	123.87309400265056	123.26292668688875	122.78985514671153	122.40307787398191	127.0512188476346	123.87309400265057	123.26292668688876	122.78985514671155	122.40307787398193	110.94289440235598	121.44667273691292	123.26292668688875	123.51997698445042	123.5447884647008	110.94289440235599	121.44667273691293	123.26292668688876	123.51997698445044	123.54478846470082	127.11842759096871	-1380.833791682521	140.2049619328287	122.39172214871354	122.62733305903492	123.10039297385917	126.88859619838107	1024.449380716671	127.11842759096871	-1491.4666138429257	-1491.4666138429257	120.60137122711954																													-
144. ALANINE	ALANINE			183	144		194																0																																																					0				ALANINE																													0	0		0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0												144. ALANINE																																											0
145. alanine11 -species (cr)	alanine11 -species (cr)	alanine-species (cr)	C3H7O2N	184	145	alanine-species (cr)	195				3	7	1	2	0	0	0	0		0	12	20	89.03999999999999		-88.48	-	-370.20032000000003			-	-	-	-368.74	-368.98	-88.34	-369.61456000000004	-	-	-	-	-		-	-		-561.24	(D)-561.2; (L)-604	-	-134.5	-562.748	-	-	-	-	-134.17	-561.3672799999999	-	-144.4	-604.1696000000001	-	-	-	-	-	-	-	-	-	-	-	1	0	-370.20032000000003	-370.20032000000003	W	0				alanine11 -species (cr)	-562.748	W		232.75828547339302	232.7392353916233	232.7392353916233	-84.83409293025233	-84.83409293025233		-100	-84.83409293025234	-84.83409293025234	0	-90.50785437577241												232.75828547339302	232.75828547339302		232.75828547339302	472.7782219721241		-362.45062300184475	190.12847860990496	279.57363515261625	371.8755105372234	472.72200093465864	578.7787057054568	686.3865070777329	798.9174495629734	-362.45062300184475	-71.50103986129733	-71.50103986129733	-71.50103986129733	232.7392353916233	232.7392353916233	232.7392353916233	232.7392353916233	543.2370015305956	210.2959738317037	472.72200093465864	-370.20032000000003	226.52157026647478	232.7392353916233	232.7392353916233	-84.84012979388439							145. alanine11 -species (cr)	-370.20032000000003	W	-204.7083293471248	-164.752262829378	-124.79619631163118	-84.84012979388439	-3.743492802744052	-44.88406327613757	-4.927996758390748	35.02806975935607	-84.8401297938845	-44.88406327613768	35.02806975935607	-4.9279967583908615	-164.7522628293781	-124.79619631163129	-84.8401297938845	-44.88406327613768	-4.9279967583908615	-84.83409293025233	-60.63731939453044	-65.48017626813123	-90.50785437577241	-60.63731939453044	-65.48017626813123	-90.50785437577241	-90.50785437577241	224.09254544566562	224.09254544566562	224.09254544566562	224.07914567793807	224.07914567793807	-90.50785437577241	224.09254544566562	224.09254544566562	224.09254544566562	224.07914567793807	224.07914567793807	232.75317447584501	232.7392353916233	232.75317447584501	232.7392353916233	53.45876943411511	179.2995160392779	197.11275582339306	214.92599560750824	232.7392353916233	250.55247517573855	268.3657149598537	286.1789547439688	179.2995160392779	197.11275582339306	214.92599560750824	232.7392353916233	250.55247517573855	268.3657149598537	286.1789547439688	206.0372921077605	213.25403353583158	220.4707749639025	224.07914567793807	227.68751639197365	232.7392353916233	234.90425782004468	242.1209992481157	249.33774067618674	263.77122353232875	278.20470638847087	206.0372921077605	213.25403353583158	220.4707749639025	224.07914567793807	227.68751639197365	232.7392353916233	234.90425782004468	242.1209992481157	249.33774067618674	263.77122353232875	232.7392353916233	232.7392353916233	232.7392353916233	232.7392353916233	232.7392353916233	232.7392353916233	232.7392353916233	232.7392353916233	232.7392353916233	232.7392353916233	232.7392353916233	232.7392353916233	232.7392353916233	232.7392353916233	232.7392353916233	232.7392353916233	232.7392353916233	232.7392353916233	232.7392353916233	232.7392353916233	224.04787955324036	-71.50103986129733	232.7067108617726	232.7067108617726	232.7067108617726	232.7067108617726	232.7067108617726	224.04787955324036	224.04787955324036	-124.79619631163129	-124.79619631163129	226.47690437404947	-75.44472014846114		1.2393758791231027	0	-76.68409602758425																								-370.20032000000003
146. alanine12 -species (eq, buf)	alanine12 -species (eq, buf)	alanine-species (eq, buf)	C3H7O2N	185	146	alanine-species (eq, buf)	196				3	7	1	2	0	0	0	0		0	12	20	89.03999999999999		-88.71	-	-371.16264			-371.54	-	-	-	-	-		-	-	-	-	-		-371	-		-	-	-	-132.6	-554.7984	-	-	-	-	-		-554.8	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-371	-371	A	-369.02880000000005	-88.2	-1.9711999999999534		alanine12 -species (eq, buf)	-554.8	A		213.79328733945394	213.77423725768423	213.77423725768423	-85.63377293025229	-85.63377293025229	-85.64	0.0072717451709003456	-85.6337729302523	-85.6337729302523	0	-108.43156288337815												213.79328733945394	213.79328733945394		213.79328733945394	453.81322383818497		-363.60238135166867	171.1634804759659	260.60863701867714	352.9105124032843	453.75700280071953	559.8137075715177	667.4215089437938	779.9524514290342	-363.60238135166867	-72.65279821112125	-72.65279821112125	-72.65279821112125	231.5874770417994	213.77423725768423	213.77423725768423	213.77423725768423	524.2720033966566	191.33097569776461	453.75700280071953	-371	225.72189026647482	213.77423725768423	213.77423725768423	-85.63980979388435	0.9999977790037874						146. alanine12 -species (eq, buf)	-371	A	-205.50800934712476	-165.55194282937796	-125.59587631163114	-85.63980979388435	-3.496424126279659	-45.683743276137534	-5.727676758390714	34.228389759356105	-85.63980979388447	-45.68374327613765	34.228389759356105	-5.727676758390828	-165.55194282937808	-125.59587631163126	-85.63980979388447	-45.68374327613765	-5.727676758390828	-85.63377293025229	-61.87709733181032	-66.63193461795515	-91.30753437577238	-61.87709733181032	-66.63193461795515	-91.30753437577238	-91.30753437577238	223.29286544566565	206.16883693805988	206.16883693805988	206.15543717033233	206.15543717033233	-91.30753437577238	223.29286544566565	206.16883693805988	206.16883693805988	206.15543717033233	206.15543717033233	213.78817634190594	213.77423725768423	213.78817634190594	213.77423725768423	53.45876943411511	160.33451790533883	178.14775768945398	195.96099747356917	213.77423725768423	231.58747704179947	249.4007168259146	267.21395661002975	160.33451790533883	178.14775768945398	195.96099747356917	213.77423725768423	231.58747704179947	249.4007168259146	267.21395661002975	190.28293698834904	196.63193706114248	202.9809371339356	206.15543717033233	209.32993720672906	213.77423725768423	215.6789372795223	222.0279373523157	228.37693742510893	241.07493757069545	253.7729377162822	190.28293698834904	196.63193706114248	202.9809371339356	206.15543717033233	209.32993720672906	213.77423725768423	215.6789372795223	222.0279373523157	228.37693742510893	241.07493757069545	213.77423725768423	213.77423725768423	213.77423725768423	213.77423725768423	213.77423725768423	213.77423725768423	213.77423725768423	213.77423725768423	213.77423725768423	213.77423725768423	213.77423725768423	213.77423725768423	213.77423725768423	213.77423725768423	213.77423725768423	213.77423725768423	213.77423725768423	213.77423725768423	213.77423725768423	213.77423725768423	206.12417104563463	-72.65279821112125	231.55495251194867	213.74171272783352	213.74171272783352	213.74171272783352	213.74171272783352	206.12417104563463	206.12417104563463	-125.59587631163126	-125.59587631163126	225.6772243740495	-76.59647849828507		1.2393758791231027	0	-77.83585437740817															0.001									-371
147. alanine13 -species (aq)	alanine13 -species (aq)	alanine-species (aq)	C3H7O2N	186	147	alanine-species (aq)	197				3	7	1	2	0	0	0	0		0	12	20	89.03999999999999		-	-				-371.54	-	-	-370.37	-	-88.75	-371.33000000000004	-	-370.37	-	-	-		-	-		-553.75	-	-	-		-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-370.37	-370.37	Ml	0				alanine13 -species (aq)	-554.8	A		214.44864370370013	214.42959362193042	214.38733301485345	-85.0037729302523	-85.0037729302523		-100	-85.00377293025231	-85.00377293025231	0	-107.80156288337815												214.44864370370013	214.44864370370013		214.44864370370013	454.4685802024312		-362.9470249874225	171.8188368402121	261.26399338292333	353.5658687675305	454.4123591649657	560.4690639357639	668.0768653080399	780.6078077932805	-362.9470249874225	-71.99744184687506	-71.99744184687506	-71.99744184687506	232.24283340604558	214.42959362193042	214.42959362193042	214.42959362193042	524.9273597609027	191.9863320620108	454.4123591649657			214.38733301485345	214.38733301485345			-82.9				-83.7	147. alanine13 -species (aq)	-370.37	M	-204.87800934712476	-164.92194282937797	-124.96587631163115	-85.00980979388436	-3.522634084509241	-45.05374327613754	-5.097676758390719	34.8583897593561	-85.00980979388447	-45.05374327613765	34.8583897593561	-5.097676758390833	-164.92194282937808	-124.96587631163126	-85.00980979388447	-45.05374327613765	-5.097676758390833	-85.0037729302523	-61.26822763534881	-66.01883886078593	-90.67753437577238	-61.26822763534881	-66.01883886078593	-90.67753437577238	-90.67753437577238	223.92286544566565	206.79883693805988	206.79883693805988	206.78543717033233	206.78543717033233	-90.67753437577238	223.92286544566565	206.79883693805988	206.79883693805988	206.78543717033233	206.78543717033233	214.40127209907516	214.38733301485345	214.40127209907516	214.38733301485345	53.50103004119208	160.94761366250805	178.7608534466232	196.57409323073838	214.38733301485345	232.2005727989687	250.01381258308382	267.827052367199	160.94761366250805	178.7608534466232	196.57409323073838	214.38733301485345	232.2005727989687	250.01381258308382	267.827052367199	190.86011122950282	197.23024160583475	203.60037198216637	206.78543717033233	209.9705023584983	214.42959362193042	216.34063273483002	222.7107631111619	229.08089348749363	241.8211542401571	254.56141499282083	190.9481541609132	197.28306736468096	203.61798056844847	206.78543717033233	209.95289377221619	214.38733301485345	216.2878069759838	222.62272017975152	228.9576333835191	241.62745979105432	214.38733301485345	214.38733301485345	214.38733301485345	214.38733301485345	214.38733301485345	214.38733301485345	214.38733301485345	214.38733301485345	214.38733301485345	214.38733301485345	214.38733301485345	214.38733301485345	214.38733301485345	214.38733301485345	214.38733301485345	214.38733301485345	214.38733301485345	214.38733301485345	214.38733301485345	214.38733301485345	206.75417104563462	-72.03970245395203	232.1680482691179	214.35480848500274	214.35480848500274	214.35480848500274	214.35480848500274	206.75417104563462	206.75417104563462	-124.96587631163126	-124.96587631163126	226.3072243740495	-75.94112213403888		1.2393758791231027	0	-77.18049801316198
148. alanine14 -species (aq)	alanine14 -species (aq)	alanine-species (aq)	C3H7O2N	187	148	alanine-species (aq)	198				3	7	1	2	0	0	0	0		0	12	20	89.03999999999999		-	-				-371.54	-	-	-370.37	-	-88.75	-371.33000000000004	-	-	-	-	-		-	-		-553.75	-	-	-		-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-371.54	-371.54	T	0				alanine14 -species (aq)	-554.8	A->T		213.23155331295723	213.21250323118753	213.21250323118753	-86.17377293025231	-86.17377293025231		-100	-86.17377293025233	-86.17377293025233	0	-108.97156288337817												213.23155331295723	213.23155331295723		213.23155331295723	453.2514898116883		-364.1641153781654	170.6017464494692	260.04690299218043	352.3487783767876	453.1952687742228	559.251973545021	666.859774917297	779.3907174025376	-364.1641153781654	-73.21453223761796	-73.21453223761796	-73.21453223761796	231.02574301530268	213.21250323118753	213.21250323118753	213.21250323118753	523.7102693701598	190.7692416712679	453.1952687742228	-371.54	225.1818902664748	213.21250323118753	213.21250323118753	-86.17980979388437		-82.9		1.3230603655967497		-83.7	148. alanine14 -species (aq)	-371.54	T	-206.04800934712478	-166.09194282937798	-126.13587631163116	-86.17980979388437	-3.4742634478184806	-46.223743276137554	-6.267676758390735	33.688389759356085	-86.17980979388449	-46.22374327613767	33.688389759356085	-6.267676758390849	-166.0919428293781	-126.13587631163128	-86.17980979388449	-46.22374327613767	-6.267676758390849	-86.17377293025231	-62.444264864931256	-67.19366864445186	-91.8475343757724	-62.444264864931256	-67.19366864445186	-91.8475343757724	-91.8475343757724	222.75286544566563	205.62883693805986	205.62883693805986	205.6154371703323	205.6154371703323	-91.8475343757724	222.75286544566563	205.62883693805986	205.62883693805986	205.6154371703323	205.6154371703323	213.22644231540923	213.21250323118753	213.22644231540923	213.21250323118753	53.45876943411511	159.77278387884212	177.58602366295727	195.39926344707246	213.21250323118753	231.02574301530277	248.8389827994179	266.65222258353305	159.77278387884212	177.58602366295727	195.39926344707246	213.21250323118753	231.02574301530277	248.8389827994179	266.65222258353305	189.78821621021723	196.11910459426338	202.4499929783092	205.6154371703323	208.78088136235542	213.21250323118753	215.11176974640136	221.44265813044746	227.77354651449346	240.4353232825854	253.0971000506776	189.78821621021723	196.11910459426338	202.4499929783092	205.6154371703323	208.78088136235542	213.21250323118753	215.11176974640136	221.44265813044746	227.77354651449346	240.4353232825854	213.21250323118753	213.21250323118753	213.21250323118753	213.21250323118753	213.21250323118753	213.21250323118753	213.21250323118753	213.21250323118753	213.21250323118753	213.21250323118753	213.21250323118753	213.21250323118753	213.21250323118753	213.21250323118753	213.21250323118753	213.21250323118753	213.21250323118753	213.21250323118753	213.21250323118753	213.21250323118753	205.5841710456346	-73.21453223761796	230.99321848545196	213.1799787013368	213.1799787013368	213.1799787013368	213.1799787013368	205.5841710456346	205.5841710456346	-126.13587631163128	-126.13587631163128	225.13722437404948	-77.15821252478177		1.2393758791231027	0	-78.39758840390488
149. alanine15 -species	alanine15 -species	alanine-species	C3H7O2N	188	149	alanine-species	199				3	7	1	2	0	0	0	0		0	12	20	89.03999999999999			-	0			-371.54	-	-	-370.37	-371.52	-		-370.36	-370.37	-	-	-		-371	-		-553.75	-	-	-		-	-	-	-	-		-554.8	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-371.16264	-371.16264	W	0				alanine15 -species	-554.8	M		213.6241013726587	213.605051290889	213.56279068381204	-85.7964129302523	-85.7964129302523		-100	-85.79641293025232	-85.79641293025232	0	-108.59420288337816												213.6241013726587	213.6241013726587		213.6241013726587	453.64403787138974		-363.7715673184639	170.9942945091707	260.4394510518819	352.7413264364891	453.5878168339243	559.6445216047225	667.2523229769986	779.7832654622391	-363.7715673184639	-72.82198417791648	-72.82198417791648	-72.82198417791648	231.41829107500416	213.605051290889	213.605051290889	213.605051290889	524.1028174298614	191.1617897309694	453.5878168339243			213.56279068381204	213.56279068381204								149. alanine15 -species	-371.16264	W	-205.67064934712477	-165.71458282937797	-125.75851631163115	-85.80244979388436	-3.489720303858794	-45.846383276137544	-5.890316758390725	34.065749759356095	-85.80244979388448	-45.84638327613766	34.065749759356095	-5.8903167583908385	-165.7145828293781	-125.75851631163127	-85.80244979388448	-45.84638327613766	-5.8903167583908385	-85.7964129302523	-62.10074554915059	-66.84338119182735	-91.47017437577239	-62.10074554915059	-66.84338119182735	-91.47017437577239	-91.47017437577239	223.13022544566564	206.00619693805987	206.00619693805987	205.99279717033232	205.99279717033232	-91.47017437577239	223.13022544566564	206.00619693805987	206.00619693805987	205.99279717033232	205.99279717033232	213.57672976803374	213.56279068381204	213.57672976803374	213.56279068381204	53.50103004119208	160.12307133146663	177.9363111155818	195.74955089969697	213.56279068381204	231.37603046792728	249.1892702520424	267.00251003615756	160.12307133146663	177.9363111155818	195.74955089969697	213.56279068381204	231.37603046792728	249.1892702520424	267.00251003615756	190.13393441917242	196.47747951963652	202.8210246201003	205.99279717033232	209.16456972056434	213.605051290889	215.50811482102824	221.85165992149228	228.19520502195613	240.8822952228839	253.56938542381195	190.2219773505828	196.53030527848273	202.8386332063824	205.99279717033232	209.14696113428224	213.56279068381204	215.45528906218203	221.7636169900819	228.07194491798165	240.6886007737811	213.56279068381204	213.56279068381204	213.56279068381204	213.56279068381204	213.56279068381204	213.56279068381204	213.56279068381204	213.56279068381204	213.56279068381204	213.56279068381204	213.56279068381204	213.56279068381204	213.56279068381204	213.56279068381204	213.56279068381204	213.56279068381204	213.56279068381204	213.56279068381204	213.56279068381204	213.56279068381204	205.96153104563462	-72.86424478499345	231.34350593807648	213.53026615396132	213.53026615396132	213.53026615396132	213.53026615396132	205.96153104563462	205.96153104563462	-125.75851631163127	-125.75851631163127	225.5145843740495	-76.76566446508029		1.2393758791231027	0	-78.0050403442034															0.001									-371.16264
150. alanine16	alanine16			189	150																		0																																																					0				alanine16																													0	0		0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0												150. alanine16																																											0
151. alanine21 dipolar ion	alanine21 dipolar ion	alanine dipolar ion	C3H7O2N	190	151	alanine dipolar ion	202				3	7	1	2	0	0	0	0		0	12	20	89.03999999999999		-88.71	-	-371.16264			-	-	-	-	-	-88.75	-371.33000000000004	-	-	-	-	-		-	-		-	-	-	-132.6	-554.7984	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-371.16264	-371.16264	W	0				alanine21 dipolar ion	-554.7984	W		213.6240369755432	213.60498689377349	213.60498689377349	-85.7964129302523	-85.7964129302523		-100	-85.79641293025232	-85.79641293025232	0	-108.59420288337816	220.85399554449634	7.229958568953151	16.50542313795651	16.566009285408878								213.6240369755432	213.6240369755432		213.6240369755432	453.6439734742743		-363.7716317155794	170.99423011205516	260.4393866547664	352.74126203937357	453.5877524368088	559.644457207607	667.2522585798831	779.7832010651235	-363.7716317155794	-72.822048575032	-72.822048575032	-72.822048575032	231.41822667788864	213.60498689377349	213.60498689377349	213.60498689377349	524.1027530327458	191.16172533385387	453.5877524368088	-371.16264	225.5592502664748	213.60498689377349	213.60498689377349	-85.80244979388436							151. alanine21 dipolar ion	-371.16264	W	-205.67064934712477	-165.71458282937797	-125.75851631163115	-85.80244979388436	-3.489719553331092	-45.846383276137544	-5.890316758390725	34.065749759356095	-85.80244979388448	-45.84638327613766	34.065749759356095	-5.8903167583908385	-165.7145828293781	-125.75851631163127	-85.80244979388448	-45.84638327613766	-5.8903167583908385	-85.7964129302523	-62.04800028669882	-66.8011849818659	-91.47017437577239	-62.04800028669882	-66.8011849818659	-91.47017437577239	-91.47017437577239	223.13022544566564	206.00619693805987	206.00619693805987	205.99279717033232	205.99279717033232	-91.47017437577239	223.13022544566564	206.00619693805987	206.00619693805987	205.99279717033232	205.99279717033232	213.6189259779952	213.60498689377349	213.6189259779952	213.60498689377349	53.45876943411511	160.16526754142808	177.97850732554323	195.79174710965842	213.60498689377349	231.41822667788873	249.23146646200385	267.044706246119	160.16526754142808	177.97850732554323	195.79174710965842	213.60498689377349	231.41822667788873	249.23146646200385	267.044706246119	190.13406857982983	196.4775600160309	202.82105145223179	205.99279717033232	209.16454288843286	213.60498689377349	215.5080343246338	221.85152576083487	228.1950171970358	240.88200006943765	253.56898294183978	190.13406857982983	196.4775600160309	202.82105145223179	205.99279717033232	209.16454288843286	213.60498689377349	215.5080343246338	221.85152576083487	228.1950171970358	240.88200006943765	213.60498689377349	213.60498689377349	213.60498689377349	213.60498689377349	213.60498689377349	213.60498689377349	213.60498689377349	213.60498689377349	213.60498689377349	213.60498689377349	213.60498689377349	213.60498689377349	213.60498689377349	213.60498689377349	213.60498689377349	213.60498689377349	213.60498689377349	213.60498689377349	213.60498689377349	213.60498689377349	205.96153104563462	-72.822048575032	231.38570214803792	213.57246236392277	213.57246236392277	213.57246236392277	213.57246236392277	205.96153104563462	205.96153104563462	-125.75851631163127	-125.75851631163127	225.5145843740495	-76.76572886219581		1.2393758791231027	0	-78.00510474131892							-76.76572886219581																-371.16264
152. alanine22 anion	alanine22 anion	alanine anion	C3H6NO2 -	191	152	alanine anion	203				3	6	1	2	0	0	0	-1		0	12	20	88.03999999999999		-75.25	-	-314.846			-	-	-	-	-	-		-	-	-	-	-		-	-		-	-	-	-121.8	-509.6112	-	-	-	-	-		-	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-314.846	-314.846	W	0				alanine22 anion	-509.6112	W		228.0839541134495	228.0649040316798	228.0649040316798	-71.05606572362328	-71.05606572362328		-100	-71.05606572362329	-71.05606572362329	-0.8096889262641842	-93.0433183273891		-7.229958568953151	0.06058614745237045									228.0839541134495	228.0839541134495		228.0839541134495	468.1038906121805		-307.0070518195539	203.2673870340766	286.7747969820828	373.1389257719849	468.0476695747151	568.1666277508082	669.8366825283792	776.4298784189148	-307.0070518195539	-57.62169484194186	-58.362131437125704	-58.362131437125704	245.87814381579494	228.0649040316798	228.0649040316798	228.0649040316798	538.5626701706522	205.62164247176017	468.0476695747151	-314.846	240.30045988219413	228.0649040316798	228.0649040316798	-71.06124017816504							152. alanine22 anion	-314.846	W	-173.8054112237997	-139.55735420858815	-105.30929719337658	-71.06124017816504	-4.2096815864963295	-36.813183162953464	-2.5651261477419185	31.682930867469626	-71.06124017816512	-36.81318316295358	31.682930867469626	-2.565126147742032	-139.55734022259375	-105.30928320738221	-71.06122619217064	-36.81316917695909	-2.5651121617475514	-71.05606572362328	-48.884007098439504	-53.32109284710046	-75.91928981978333	-48.88399201608458	-53.32107798968038	-75.91928981978333	-75.91928981978333	238.6811100016547	221.55708149404893	221.66976232057536	221.6563625528478	221.5935092133076	-75.91928981978333	238.6811100016547	221.55708149404893	221.66976232057536	221.6563625528478	221.5935092133076	228.0788431159015	228.0649040316798	228.0788431159015	228.0649040316798	35.64552964999996	192.43842446344954	204.31391765285966	216.18941084226972	228.0649040316798	239.94039722108997	251.81589041050003	263.6913835999102	192.43842446344954	204.31391765285966	216.18941084226972	228.0649040316798	239.94039722108997	251.81589041050003	263.6913835999102	208.29842136005914	213.64265470942246	218.98549073695088	221.6563625528478	224.32685839567094	228.0649040316798	229.66668663860932	235.00490441879265	240.3414406892471	251.00918451307598	261.669349734309	208.29842136005914	213.64265470942246	218.98549073695088	221.6563625528478	224.32685839567094	228.0649040316798	229.66668663860932	235.00490441879265	240.3414406892471	251.00918451307598	228.80534062686363	228.1551270439305	228.0649040316798	227.99813448805097	227.94520239899126	228.80534062686363	228.1551270439305	228.0649040316798	227.99813448805097	227.94520239899126	228.0649040316798	228.0649040316798	228.0649040316798	228.0649040316798	228.0649040316798	228.0649040316798	228.0649040316798	228.0649040316798	228.0649040316798	228.0649040316798	221.56225621391957	-58.48181821239415	245.72593251067576	227.9126927265606	227.96562390130882	228.0323922916077	228.7728160970129	221.56225621391957	221.56225621391957	-105.30928320738221	-105.30928320738221	240.25580797576333	-61.179045927957006		0.8852684850879307	-0.1770536970175861	-62.241368110062524							-61.179045927957006																-314.846
153. alanine23 blend (H, W)	alanine23 blend (H, W)	alanine reactant (H, W)		192	153	alanine reactant (H, W)	204				3	?	1	2	0	0	0								-	-				-	-	-	-	-	-		-	-	-	-	-		-	-		-	-	-	-		-	-	-	-	-		-	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-	-	W	0				alanine23 reactant (H, W)	-	W											0						213.6145886079004						213.6145886079004		213.6145886079004		213.6145886079004	453.6345251066315		-363.77163171586096	170.99422461340555	260.43932632947354	352.74060028784646	453.5805019719898	559.5660487469775	666.5036225365643	775.8598417252181	-363.77163171586096	-72.8274289290762	-72.829299039851	-72.829299039851	231.41097621306963	213.59773642895448	213.59773642895448	213.59773642895448	524.0955025679268	191.15447486903486	453.5805019719898	-371.1626400003373	225.5527765509496	213.59773642895448	213.59773642895448	-85.80892350940957		-82.9	34.614929780841294	1.1734465239504928	-33.4414832568908		153. alanine23 reactant (H, W)	-	W	-205.67065582929212	-165.71464765028884	-125.75916444447904	-85.80892350940957	-3.4894216110807643	-45.91037201917878	-6.466158640470766	30.880144372697234	-85.8089235094097	-45.910372019178894	30.880144372697234	-6.46615864047088	-165.71464764992325	-125.75916444082296	-85.80892347293347	-45.91037166278223	-6.466155741385158	-85.80288889538286	-62.06021734267152	-66.81194260593472	-91.4748459431744	-62.06021726852416	-66.81194254159969	-91.4748459431744	-91.4748459431744	223.12555387826362	206.00152537065784	206.00173277585714	205.9883330081296	205.98821847908047	-91.4748459431744	223.12555387826362	206.00152537065784	206.00173277585714	205.9883330081296	205.98821847908047	213.61167551317618	213.59773642895448	213.61167551317618	213.59773642895448	53.44932656512191	160.1652620427785	177.97844700025038	195.79108535813128	213.59773642895448	231.33981821725922	248.48283041868507	263.1213469062135	160.1652620427785	177.97844700025038	195.79108535813128	213.59773642895448	231.33981821725922	248.48283041868507	263.1213469062135	190.1324397737324	196.47512298520772	202.81740339064365	205.9883330081296	209.15907943078042	213.59773642895448	215.4998484858811	221.83925641058536	228.17662238490735	240.84065380905474	253.4762995066038	190.1324397737324	196.47512298520772	202.81740339064365	205.9883330081296	209.15907943078042	213.59773642895448	215.4998484858811	221.83925641058536	228.17662238490735	240.84065380905474	213.59960653972928	213.5979952041578	213.59773642895448	213.59753878439057	213.59737828452958	213.59960653972928	213.5979952041578	213.59773642895448	213.59753878439057	213.59737828452958	213.59773642895448	213.59773642895448	213.59773642895448	213.59773642895448	213.59773642895448	213.59773642895448	213.59773642895448	213.59773642895448	213.59773642895448	213.59773642895448	205.9569523786031	-72.82965713874438	231.37809358432554	213.5648538002104	213.56501429636938	213.56521193645662	213.56708200987856	205.9569523786031	205.9569523786031	-125.75916444082296	-125.75916444082296	208.38408218739474				0
154. alanine24-species (eq.buf)	alanine24-species (eq.buf)	alanine-species (eq.buf)	C3H7O2N	193	154	alanine-species (eq.buf)	205				3	7	1	2	0	0	0	0		0	12	20	89.03999999999999		-88.71	-	-371.16264			-	-	-	-	-	-		-	-	-	-	-		-	-		-	-	-	-132.6	-554.7984	-	-	-	-	-		-	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-371.16264	-371.16264	W	0				alanine24-species (eq.buf)	-554.7984	W		213.6240369755432	213.60498689377349	213.60498689377349	-85.7964129302523	-85.7964129302523		-100	-85.79641293025232	-85.79641293025232	0	-108.59420288337816												213.6240369755432	213.6240369755432		213.6240369755432	453.6439734742743		-363.7716317155794	170.99423011205516	260.4393866547664	352.74126203937357	453.5877524368088	559.644457207607	667.2522585798831	779.7832010651235	-363.7716317155794	-72.822048575032	-72.822048575032	-72.822048575032	231.41822667788864	213.60498689377349	213.60498689377349	213.60498689377349	524.1027530327458	191.16172533385387	453.5877524368088	-371.16264	225.5592502664748	213.60498689377349	213.60498689377349	-85.80244979388436							154. alanine24-species (eq.buf)	-371.16264	W	-205.67064934712477	-165.71458282937797	-125.75851631163115	-85.80244979388436	-3.489719553331092	-45.846383276137544	-5.890316758390725	34.065749759356095	-85.80244979388448	-45.84638327613766	34.065749759356095	-5.8903167583908385	-165.7145828293781	-125.75851631163127	-85.80244979388448	-45.84638327613766	-5.8903167583908385	-85.7964129302523	-62.04800028669882	-66.8011849818659	-91.47017437577239	-62.04800028669882	-66.8011849818659	-91.47017437577239	-91.47017437577239	223.13022544566564	206.00619693805987	206.00619693805987	205.99279717033232	205.99279717033232	-91.47017437577239	223.13022544566564	206.00619693805987	206.00619693805987	205.99279717033232	205.99279717033232	213.6189259779952	213.60498689377349	213.6189259779952	213.60498689377349	53.45876943411511	160.16526754142808	177.97850732554323	195.79174710965842	213.60498689377349	231.41822667788873	249.23146646200385	267.044706246119	160.16526754142808	177.97850732554323	195.79174710965842	213.60498689377349	231.41822667788873	249.23146646200385	267.044706246119	190.13406857982983	196.4775600160309	202.82105145223179	205.99279717033232	209.16454288843286	213.60498689377349	215.5080343246338	221.85152576083487	228.1950171970358	240.88200006943765	253.56898294183978	190.13406857982983	196.4775600160309	202.82105145223179	205.99279717033232	209.16454288843286	213.60498689377349	215.5080343246338	221.85152576083487	228.1950171970358	240.88200006943765	213.60498689377349	213.60498689377349	213.60498689377349	213.60498689377349	213.60498689377349	213.60498689377349	213.60498689377349	213.60498689377349	213.60498689377349	213.60498689377349	213.60498689377349	213.60498689377349	213.60498689377349	213.60498689377349	213.60498689377349	213.60498689377349	213.60498689377349	213.60498689377349	213.60498689377349	213.60498689377349	205.96153104563462	-72.822048575032	231.38570214803792	213.57246236392277	213.57246236392277	213.57246236392277	213.57246236392277	205.96153104563462	205.96153104563462	-125.75851631163127	-125.75851631163127	225.5145843740495	-76.76572886219581		1.2393758791231027	0	-78.00510474131892																								-371.16264
155. alanine25 ion	alanine25 ion	alanine ion	C3H8NO2 +	194	155	alanine ion	206				3	8	1	2	0	0	0	1		0	12	20	90.03999999999999	-382.2	-91.91	-	-384.55144			-	-	-	-	-	-		-	-	-	-	-		-	-		-	-	-	-133.35	-557.9364	-	-	-	-	-		-	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-382.2	-382.2	E	0				alanine25 ion	-557.9364	E<W		243.09253154413327																						243.09253154413327	243.09253154413327		243.09253154413327	483.1124680428643		-375.1269267147409	182.64948489653005	278.03238803394635	376.2720100132585	483.05624700539886	595.0506983709022	708.5962463378833	827.0649354178288	-375.1269267147409	-42.61311741125809	-43.35355400644193	-43.35355400644193	260.8867212464787	243.07348146236356	243.07348146236356	243.07348146236356	553.5712476013359	220.63021990244394	483.05624700539886	-382.2	254.47794279822722			-56.88375726213195							155. alanine25 ion	-382.2	E	-193.87598532297818	-148.2119093026961	-102.54783328241405	-56.88375726213195	-5.273496394127295	-11.219681241849853	34.444394778432184	80.10847079871428			80.10847079871428													0							0	0	0	0	0	0			0	0									0	0	0	0	0	0	0	215.75146190557354	223.13773225092856	230.52260527444858	234.2144955883414	237.9060099291605	243.07348146236356	245.28787516809058	252.66812994426556	260.0467032107118	274.79852102652416	289.5427602397406	0	0	0	0	0	0	0	0	0	0						0	0	0	0	0						0	0	0	0	0								0
156. alanine26: DL-alanine26 (cr)	alanine26: DL-alanine26 (cr)	DL-alanine (cr)	C3H7O2N	195	156	DL-alanine (cr)	207				3	7	1	2	0	0	0	0		0	12	20	89.03999999999999		-88.9	-	-371.9576			-	-	-	-	-	-88.89	-371.91576000000003	-	-	-	-	-		-	-		-	-563.6	-	-134.7	-563.5848	-	-	-	-	-134.72	-563.66848	-	-134.7	-563.5848	-	-	-	-	-	-	-	-	-	-	-	1	0	-371.9576	-371.9576	W	0				alanine26: DL-alanine26 (cr)	-563.5848	W		230.96395781281956	230.94490773104985	230.94490773104985	-86.5913729302523	-86.5913729302523		-100	-86.59137293025232	-86.59137293025232	0	-92.26513437577239												230.96395781281956	230.96395781281956		230.96395781281956	470.9838943115506		-364.2449506624182	188.3341509493315	277.7793074920428	370.08118287664996	470.9276732740852	576.9843780448834	684.5921794171595	797.1231219023998	-364.2449506624182	-73.29536752187079	-73.29536752187079	-73.29536752187079	230.94490773104985	230.94490773104985	230.94490773104985	230.94490773104985	541.4426738700222	208.50164617113023	470.9276732740852	-371.9576	224.7642902664748	230.94490773104985	230.94490773104985	-86.59740979388437						-83.7	156. alanine26: DL-alanine26 (cr)	-371.9576	W	-206.46560934712477	-166.50954282937798	-126.55347631163116	-86.59740979388437	-3.667100071036196	-46.64134327613755	-6.685276758390728	33.27078975935609	-86.59740979388448	-46.64134327613766	33.27078975935609	-6.685276758390842	-166.5095428293781	-126.55347631163127	-86.59740979388448	-46.64134327613766	-6.685276758390842	-86.5913729302523	-62.440908970247335	-67.27450392870469	-92.26513437577239	-62.440908970247335	-67.27450392870469	-92.26513437577239	-92.26513437577239	222.33526544566564	222.33526544566564	222.33526544566564	222.3218656779381	222.3218656779381	-92.26513437577239	222.33526544566564	222.33526544566564	222.33526544566564	222.3218656779381	222.3218656779381	230.95884681527156	230.94490773104985	230.95884681527156	230.94490773104985	53.45876943411511	177.50518837870445	195.3184281628196	213.13166794693478	230.94490773104985	248.7581475151651	266.5713872992802	284.38462708339534	177.50518837870445	195.3184281628196	213.13166794693478	230.94490773104985	248.7581475151651	266.5713872992802	284.38462708339534	204.3571947339554	211.54306311154846	218.72893148914147	222.3218656779381	225.9147998667347	230.94490773104985	233.10066824432778	240.28653662192085	247.47240499951397	261.84414175470005	276.21587850988635	204.3571947339554	211.54306311154846	218.72893148914147	222.3218656779381	225.9147998667347	230.94490773104985	233.10066824432778	240.28653662192085	247.47240499951397	261.84414175470005	230.94490773104985	230.94490773104985	230.94490773104985	230.94490773104985	230.94490773104985	230.94490773104985	230.94490773104985	230.94490773104985	230.94490773104985	230.94490773104985	230.94490773104985	230.94490773104985	230.94490773104985	230.94490773104985	230.94490773104985	230.94490773104985	230.94490773104985	230.94490773104985	230.94490773104985	230.94490773104985	222.29059955324038	-73.29536752187079	230.91238320119913	230.91238320119913	230.91238320119913	230.91238320119913	230.91238320119913	222.29059955324038	222.29059955324038	-126.55347631163127	-126.55347631163127	224.7196243740495	-77.2390478090346		1.2393758791231027	0	-78.4784236881577																								-371.9576
157. ALLANTOIN	ALLANTOIN			196	157																		0																																																					0				ALLANTOIN																													0	0		0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0												157. ALLANTOIN																																											0
158. allantoin	allantoin	allantoin	C4H6N4O3	197	158	allantoin	209				4	6	4	3	0	0	0	0		-12	4	36	158.07999999999998	-483.6	£	-				-446.098	-	-	-	-	-106.62	-446.09808000000004	-	-	-	-	-		-	-		-	-	-	£		-	-	-	-	-	-	-	-171.5	-717.556	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-446.098	-446.098	T	0				allantoin	-717.556	P		252.7888003154384	252.7602251927839	246.56316196957417	-201.4983767973591	-201.4983767973591		-100	-201.49837679735913	-201.49837679735913	0	-223.48562940112492												252.7888003154384	252.7888003154384		252.7888003154384	384.78852717376867		-435.172304880094	79.1588403644546	174.66806270924948	273.9862435099054	384.69724432766554	502.35519764324295	622.0812797607908	748.3715500289579	-435.172304880094	-185.78694790248193	-185.78694790248193	-185.78694790248193	270.57346497689906	252.7602251927839	252.7602251927839	252.7602251927839	666.7572467114137	-665.0068640841541	384.69724432766554	-446.098	265.5389988386379	246.56316196957417	246.56316196957417	-201.50355125190086		-148.7		21.300712606692617		-149.3	158. allantoin	-446.098	T	-304.2477222975355	-269.999665282324	-235.7516082671124	-201.50355125190086	-2.2545128795245177	-167.2554942366893	-133.00743722147774	-98.7593802062662	-201.50355125190094	-167.2554942366894	-98.7593802062662	-133.00743722147786	-269.99966528232403	-235.75160826711252	-201.50355125190094	-167.2554942366894	-133.00743722147786	-201.4983767973591	-183.15074210817926	-186.8232709029779	-206.36160089351915	-183.15074210817926	-186.8232709029779	-206.36160089351915	-206.36160089351915	265.5389988386379	248.41497033103212	248.41497033103212	248.39487067944083	248.39487067944083	-206.36160089351915	265.5389988386379	248.41497033103212	248.41497033103212	248.39487067944083	248.39487067944083	246.5840705959067	246.56316196957417	246.5840705959067	246.56316196957417	6.22563834586424	246.56316196957417	246.56316196957422	246.56316196957422	246.56316196957417	246.56316196957422	246.56316196957417	246.56316196957422	246.56316196957417	246.56316196957422	246.56316196957422	246.56316196957417	246.56316196957422	246.56316196957417	246.56316196957422	252.21093049166262	250.68450656677385	249.1580826418851	248.39487067944083	247.63165871699638	246.56316196957417	246.10523479210752	244.57881086721886	243.05238694233012	239.9995390925522	236.94669124277485	252.21093049166262	250.68450656677385	249.1580826418851	248.39487067944083	247.63165871699638	246.56316196957417	246.10523479210752	244.57881086721886	243.05238694233012	239.9995390925522	246.56316196957417	246.56316196957417	246.56316196957417	246.56316196957417	246.56316196957417	246.56316196957417	246.56316196957417	246.56316196957417	246.56316196957417	246.56316196957417	246.56316196957417	246.56316196957417	246.56316196957417	246.56316196957417	246.56316196957417	246.56316196957417	246.56316196957417	246.56316196957417	246.56316196957417	246.56316196957417	248.3479714923942	-191.98401112569167	264.3276149589132	246.51437517479806	246.51437517479806	246.51437517479806	246.51437517479806	248.3479714923942	248.3479714923942	-235.75160826711252	-235.75160826711252	265.472	-189.1672452914795		1.0623221821055167	0	-190.229567473585																								-446.098
159. ALPHAKETOGLUTARATE	ALPHAKETOGLUTARATE			1077	159		1121																0																																																					0				ALPHAKETOGLUTARATE																													0	0		0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0												159. ALPHAKETOGLUTARATE																																											0
160. alphaketoglutarate	alphaketoglutarate			1080	160		1124																0																																																					0				alphaketoglutarate																													0	0		0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0												160. alphaketoglutarate																																											0
161. alphaketoglutarate11: 2- species	alphaketoglutarate11: 2- species	alphaketoglutarate-2- species	C5H4O5 2-	1078	161	alphaketoglutarate-2- species	1122				5	4	0	5	0	0	0	-2		-4	16	16	144.05		-	-				-	-	-	-	-799.7	-190.74	-798.0561600000001	-	-	-	-	-		-793.41	-		-	-	-	-		-	-	-	-	-	-	-1044.06	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-793.41	-793.41	A	0				alphaketoglutarate11: 2- species	-1044.06	A		122.80844245584885	122.76081725142453	122.76081725142454	-633.5823402366294	-633.5823402366294	-633.58		-633.5823402366294	-633.5823402366294	-3.238755705056737	-653.9485181416753												122.80844245584885	122.80844245584885		122.80844245584885	640.3584544162201		-783.3217893677679	365.213527900389	448.97357626315227	537.494822695742	640.2570941497117	751.7030562259534	865.7341793046578	987.9705375716364	-783.3217893677679	-617.0648847160265	-620.0266310967619	-620.0266310967619	140.57405703553968	122.76081725142453	122.76081725142453	122.76081725142453	640.2570941497117	640.2570941497117	640.2570941497117	-793.41	144.81846027790732	122.76081725142453	122.76081725142453	-633.5857898729906	1.000009138345577	-631.3	0.0023356084520427325	0.9220772468804372	0.9197416384283944	-631.3	161. alphaketoglutarate11: 2- species	-793.41	A	-702.0819039034137	-679.2498658932727	-656.4178278831316	-633.5857898729906	-1.1938308030558376	-610.7537518628495	-587.9217138527085	-565.0896758425674	-633.5857898729907	-610.7537518628496	-565.0896758425674	-587.9217138527086	-679.2498099492948	-656.4177719391538	-633.5857339290128	-610.7536959188717	-587.9216579087307	-633.5823402366294	-612.9347327421997	-617.0649441457068	-636.8244896340696	-612.93467241278	-617.0648847160265	-636.8244896340696	-636.8244896340696	149.67650991952553	132.55248141191976	133.00320471802547	132.96970529870657	132.71829194054578	-636.8244896340696	149.67650991952553	132.55248141191976	133.00320471802547	132.96970529870657	132.71829194054578	122.79566496197887	122.76081725142453	122.79566496197889	122.76081725142454	-106.83181350026666	229.6402559561155	194.01377638788526	158.387296819655	122.76081725142453	87.1343376831945	51.50785811496403	15.881378546733778	229.6402559561155	194.01377638788526	158.387296819655	122.76081725142454	87.13433768319452	51.50785811496404	15.881378546733782	154.21096961632355	145.71869137826798	137.220823852873	132.96970529870657	128.71708285224528	122.76081725142453	120.20718418849015	111.69084367371447	103.16777712002417	86.1003291443231	69.00256675823758	154.21096961632355	145.71869137826798	137.220823852873	132.96970529870657	128.71708285224528	122.76081725142454	120.20718418849015	111.69084367371447	103.16777712002417	86.1003291443231	125.72256363215988	123.12170930042734	122.76081725142453	122.49373907690924	122.2820107206704	125.72256363215989	123.12170930042736	122.76081725142454	122.49373907690925	122.28201072067041	122.76081725142453	122.76081725142453	122.76081725142453	122.76081725142453	122.76081725142453	122.76081725142454	122.76081725142454	122.76081725142454	122.76081725142454	122.76081725142454	132.64017913004022	-620.5053781978357	140.01399860983906	122.20075882572392	122.41248352471665	122.67955708591226	125.64125230753312	132.64017913004022	132.64017913004022	-656.4177719391538	-656.4177719391538	144.70685149082215	-620.0266310967619		0	-0.7082147880703444	-620.7348458848322
162. alphaketoglutarate12: 2- species	alphaketoglutarate12: 2- species	alphaketoglutarate-2- species	C5H4O5 2-	1079	162	alphaketoglutarate-2- species	1123				5	4	0	5	0	0	0	-2		-4	16	16	144.05		-	-				-	-	-	-	-	-190.74	-798.0561600000001	-	-	-	-	-		-793.41	-		-	-	-	-		-	-	-	-	-	-	-1044.06	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-798.0561600000001	-798.0561600000001	B	0				alphaketoglutarate12: 2- species	-1044.06	<-A		117.97528289187093	117.92765768744661	117.92765768744663	-638.2285002366295	-638.2285002366295		-100	-638.2285002366295	-638.2285002366295	-3.238755705056737	-658.5946781416753												117.97528289187093	117.97528289187093		117.97528289187093	635.5252948522422		-788.1549489317458	360.3803683364111	444.14041669917435	532.661663131764	635.4239345857338	746.8698966619755	860.9010197406799	983.1373780076585	-788.1549489317458	-621.8980442800045	-624.8597906607398	-624.8597906607398	135.74089747156177	117.92765768744661	117.92765768744661	117.92765768744661	635.4239345857338	635.4239345857338	635.4239345857338	-798.0561600000001	140.1723002779072	117.92765768744661	117.92765768744661	-638.2319498729908							162. alphaketoglutarate12: 2- species	-798.0561600000001	B	-706.7280639034138	-683.8960258932728	-661.0639878831317	-638.2319498729908	-1.1848470339276311	-615.3999118628496	-592.5678738527087	-569.7358358425677	-638.2319498729908	-615.3999118628498	-569.7358358425677	-592.5678738527088	-683.8959699492949	-661.0639319391539	-638.2318939290128	-615.3998559188718	-592.5678179087308	-638.2285002366295	-617.8146421971721	-621.8981037096847	-641.4706496340696	-617.8145818677524	-621.8980442800045	-641.4706496340696	-641.4706496340696	145.03034991952552	127.90632141191975	128.35704471802546	128.32354529870656	128.07213194054577	-641.4706496340696	145.03034991952552	127.90632141191975	128.35704471802546	128.32354529870656	128.07213194054577	117.96250539800096	117.92765768744661	117.96250539800097	117.92765768744663	-106.83181350026666	224.8070963921376	189.18061682390734	153.5541372556771	117.92765768744661	82.30117811921659	46.674698550986115	11.048218982755863	224.8070963921376	189.18061682390734	153.5541372556771	117.92765768744663	82.3011781192166	46.67469855098612	11.048218982755866	149.95439204127746	141.30628083324018	132.65258033786372	128.32354529870656	123.9930063672543	117.92765768744661	115.3272747335177	106.65510124876043	97.97620172508854	80.59708780942441	63.187659483375825	149.95439204127746	141.30628083324018	132.65258033786372	128.32354529870656	123.9930063672543	117.92765768744663	115.3272747335177	106.65510124876043	97.97620172508854	80.59708780942441	120.88940406818196	118.28854973644943	117.92765768744661	117.66057951293132	117.44885115669248	120.88940406818197	118.28854973644944	117.92765768744663	117.66057951293133	117.4488511566925	117.92765768744661	117.92765768744661	117.92765768744661	117.92765768744661	117.92765768744661	117.92765768744663	117.92765768744663	117.92765768744663	117.92765768744663	117.92765768744663	127.99401913004021	-625.3385377618137	135.18083904586115	117.36759926174601	117.57932396073873	117.84639752193435	120.8080927435552	127.99401913004021	127.99401913004021	-661.0639319391539	-661.0639319391539	140.06069149082214
163. alphaketoglutarate21: 2- species	alphaketoglutarate21: 2- species	alphaketoglutarate-2- species	C5H4O5 2-	1081	163	alphaketoglutarate-2- species	1125				5	4	0	5	0	0	0	-2		-4	16	16	144.05		-	-				-	-	-	-	-799.7	-190.74	-798.0561600000001	-	-	-	-	-		-793.41	-		-	-	-	-		-	-	-	-	-	-	-1044.06	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-799.7	-799.7	M3	0				alphaketoglutarate21: 2- species	-1044.06	<-A		116.26528129535913	116.21765609093481	116.21765609093482	-639.8723402366295	-639.8723402366295		-100	-639.8723402366295	-639.8723402366295	-3.238755705056737	-660.2385181416753	140.87051388232985	24.605232586970715	13927.304488024067	13927.412248643117								116.26528129535913	116.26528129535913		116.26528129535913	633.8152932557304		-789.8649505282576	358.6703667398993	442.43041510266255	530.9516615352522	633.713932989222	745.1598950654637	859.1910181441681	981.4273764111467	-789.8649505282576	-623.6080458765163	-626.5697922572516	-626.5697922572516	134.03089587504996	116.21765609093481	116.21765609093481	116.21765609093481	633.713932989222	633.713932989222	633.713932989222	-799.7	138.52846027790724	116.21765609093481	116.21765609093481	-639.8757898729907							163. alphaketoglutarate21: 2- species	-799.7	M3	-708.3719039034138	-685.5398658932728	-662.7078278831317	-639.8757898729907	-1.1816997660099575	-617.0437518628496	-594.2117138527086	-571.3796758425676	-639.8757898729907	-617.0437518628497	-571.3796758425676	-594.2117138527087	-685.5398099492949	-662.7077719391539	-639.8757339290128	-617.0436959188718	-594.2116579087308	-639.8723402366295	-619.5411841928118	-623.6081053061965	-643.1144896340695	-619.541123863392	-623.6080458765163	-643.1144896340695	-643.1144896340695	143.38650991952557	126.2624814119198	126.71320471802551	126.67970529870661	126.42829194054582	-643.1144896340695	143.38650991952557	126.2624814119198	126.71320471802551	126.67970529870661	126.42829194054582	116.25250380148915	116.21765609093481	116.25250380148917	116.21765609093482	-106.83181350026666	223.0970947956258	187.47061522739554	151.8441356591653	116.21765609093481	80.59117652270479	44.96469695447431	9.338217386244061	223.0970947956258	187.47061522739554	151.8441356591653	116.21765609093482	80.5911765227048	44.96469695447432	9.338217386244064	148.44838870067719	139.74514282888003	131.0363076697437	126.67970529870661	122.3215990353744	116.21765609093481	113.60073273787793	104.8734245893608	96.13939040192926	78.65000715874527	61.13030950517694	148.44838870067719	139.74514282888003	131.0363076697437	126.67970529870661	122.3215990353744	116.21765609093482	113.60073273787793	104.8734245893608	96.13939040192926	78.65000715874527	119.17940247167016	116.57854813993762	116.21765609093481	115.95057791641952	115.73884956018068	119.17940247167017	116.57854813993764	116.21765609093482	115.95057791641953	115.7388495601807	116.21765609093481	116.21765609093481	116.21765609093481	116.21765609093481	116.21765609093481	116.21765609093482	116.21765609093482	116.21765609093482	116.21765609093482	116.21765609093482	126.35017913004026	-627.0485393583255	133.47083744934935	115.6575976652342	115.86932236422693	116.13639592542255	119.0980911470434	126.35017913004026	126.35017913004026	-662.7077719391539	-662.7077719391539	138.41685149082218	-626.5697922572516		0	-0.7082147880703444	-627.2780070453219
164. alphaketoglutarate22: 1- species	alphaketoglutarate22: 1- species	alphaketoglutarate 1- species	C5H5O5 1-	1082	164	alphaketoglutarate 1- species	1126				5	5	0	5	0	0	0	-1		-4	16	16	145.05		-	-				-	-	-	-	-812.6	-		-	-	-	-	-		-	-		-	-	-	-		-	-	-	-	-		-	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-812.6	-812.6	M3	0				alphaketoglutarate22: 1- species	-1044.06	X		146.63161549975754	146.58399029533322	146.58399029533322	-609.57666959073	-609.57666959073		-100	-609.57666959073	-609.57666959073	-0.8096889262641842	-630.7533848451359		-5.761101617427698	0.10709014274745603									146.63161549975754	146.63161549975754		146.63161549975754	664.1816274601288		-803.2841522723461	371.2234611601826	460.92125611765084	555.3802491449455	664.0802671936204	781.4639758645671	901.4328455379766	1029.6069503996603	-803.2841522723461	-595.4630214576694	-596.2034580528532	-596.2034580528532	164.39723007944838	146.58399029533322	146.58399029533322	146.58399029533322	664.0802671936204	664.0802671936204	664.0802671936204	-812.6	168.82326851471646	146.58399029533322	146.58399029533322	-609.5809816361815							164. alphaketoglutarate22: 1- species	-812.6	M3	-695.2011241742103	-666.6610766615341	-638.1210291488578	-609.5809816361815	-1.2405449315465558	-581.0409341235053	-552.5008866108288	-523.9608390981526	-609.5809816361816	-581.0409341235053	-523.9608390981526	-552.5008866108291	-666.6610626755397	-638.1210151628635	-609.5809676501872	-581.0409201375109	-552.5008726248346	-609.57666959073	-587.631294001255	-592.0225428332803	-613.6293563375301	-587.6312789189001	-592.0225279758602	-613.6293563375301	-613.6293563375301	172.87164321606497	155.7476147084592	155.86029553498554	155.82679611566664	155.76394277612644	-613.6293563375301	172.87164321606497	155.7476147084592	155.86029553498554	155.82679611566664	155.76394277612644	146.61883800588757	146.58399029533322	146.61883800588757	146.58399029533322	-89.01857371615154	235.65018921590908	205.96145624238383	176.27272326885858	146.58399029533322	116.8952573218082	87.20652434828284	57.5177913747576	235.65018921590908	205.96145624238383	176.27272326885858	146.58399029533322	116.89525732180822	87.20652434828285	57.51779137475761	175.07582846280587	167.377272396198	159.67731900775507	155.82679611566664	151.9758972505043	146.58399029533322	144.2729360774714	136.5683644416834	128.86211129616694	113.444276288053	98.01886267734378	175.07582846280587	167.377272396198	159.67731900775507	155.82679611566664	151.9758972505043	146.58399029533322	144.2729360774714	136.5683644416834	128.86211129616694	113.444276288053	147.32442689051706	146.67421330758393	146.58399029533322	146.51722075170434	146.46428866264463	147.32442689051706	146.67421330758393	146.58399029533322	146.51722075170434	146.46428866264463	146.58399029533322	146.58399029533322	146.58399029533322	146.58399029533322	146.58399029533322	146.58399029533322	146.58399029533322	146.58399029533322	146.58399029533322	146.58399029533322	155.68579058969192	-596.3231448281216	164.1962319795532	146.38299219543805	146.43592337018615	146.50269176048513	147.2431155658903	155.68579058969192	155.68579058969192	-638.1210151628635	-638.1210151628635	168.71161776964777	-598.4569896455182		0.7082147880703444	-0.1770536970175861	-599.3422581306062
165. alphaketoglutarate23: neutral species (aq)	alphaketoglutarate23: neutral species (aq)	alphaketoglutarate neutral species (aq)	C5H6O5	1083	165	alphaketoglutarate neutral species (aq)	1127				5	6	0	5	0	0	0	0		-4	16	16	146.05		-	-				-	-	-	-	-840	-190.62	-797.55408	-	-	-	-	-		-	-		-	-	-	-		-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-840	-840	M3	0				alphaketoglutarate23: neutral species (aq)	-1026.2	<-M		159.71464485187286	159.66701964744854	159.66701964744854	-595.4003767973591	-595.4003767973591		-100	-595.4003767973591	-595.4003767973591	0	-617.387629401125		-18.844130969543016	6.704763015200373E-4									159.71464485187286	159.71464485187286		159.71464485187286	677.2646568122441		-832.5057856783499	366.4932507281829	462.12879228035615	562.5255319023559	677.1632965457358	800.4847518113876	926.3913680795021	1060.5032195358908	-832.5057856783499	-583.1204287007379	-583.1204287007379	-583.1204287007379	177.4802594315637	159.66701964744854	159.66701964744854	159.66701964744854	677.1632965457358	677.1632965457358	677.1632965457358	-840	182.99869889899708	159.66701964744854	159.66701964744854	-595.4055512519009							165. alphaketoglutarate23: neutral species (aq)	-840	M3	-698.1497222975355	-663.901665282324	-629.6536082671124	-595.4055512519009	-1.2682451389914935	-561.1574942366892	-526.9094372214777	-492.6613802062662	-595.405551251901	-561.1574942366894	-492.6613802062662	-526.9094372214779	-663.9016652823241	-629.6536082671125	-595.405551251901	-561.1574942366894	-526.9094372214779	-595.4003767973591	-573.5957640769868	-577.9596884780241	-600.2636008935192	-573.5957640769868	-577.9596884780241	-600.2636008935192	-600.2636008935192	186.23739866007588	169.1133701524701	169.1133701524701	169.0798707331512	169.0798707331512	-600.2636008935192	186.23739866007588	169.1133701524701	169.1133701524701	169.0798707331512	169.0798707331512	159.7018673580029	159.66701964744854	159.7018673580029	159.66701964744854	-71.20533393203652	230.9199787839094	207.16899240508914	183.4180060262689	159.66701964744854	135.91603326862864	112.16504688980834	88.41406051098815	230.9199787839094	207.16899240508914	183.4180060262689	159.66701964744854	135.91603326862864	112.16504688980835	88.41406051098816	188.68997716169775	180.84593459027917	173.00189201886056	169.0798707331512	165.15784944744186	159.66701964744854	157.31380687602325	149.46976430460467	141.62572173318594	125.93763659034806	110.24955144751087	188.68997716169775	180.84593459027917	173.00189201886056	169.0798707331512	165.15784944744186	159.66701964744854	157.31380687602325	149.46976430460467	141.62572173318594	125.93763659034806	159.66701964744854	159.66701964744854	159.66701964744854	159.66701964744854	159.66701964744854	159.66701964744854	159.66701964744854	159.66701964744854	159.66701964744854	159.66701964744854	159.66701964744854	159.66701964744854	159.66701964744854	159.66701964744854	159.66701964744854	159.66701964744854	159.66701964744854	159.66701964744854	159.66701964744854	159.66701964744854	169.001705421407	-583.1204287007379	177.39894810693693	159.58570832282177	159.58570832282177	159.58570832282177	159.58570832282177	169.001705421407	169.001705421407	-629.6536082671125	-629.6536082671125	182.88703416793396	-586.5007260897354		1.0623221821055167	0	-587.5630482718409
166. alphaketoglutarate24: blend	alphaketoglutarate24: blend	alphaketoglutarate reactant		1084	166	alphaketoglutarate reactant	1128				5	?	0	5	0	0	0								-	-				-	-	-	-	-	-		-	-	-	-	-		-	-		-	-	-	-		-	-	-	-	-		-	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-	-	M4	0				alphaketoglutarate24: reactant	-	<-M											0						116.26526134286014						116.26526134286014		116.26526134286014		116.26526134286014	633.8152733032314		-832.5058045926413	358.5519478596168	442.42811036157343	530.9515240620168	633.7139210623219	745.1598939833543	859.1910180455766	981.4273764021606	-832.5058045926413	-623.608075148339	-626.5698041841517	-626.5698041841517	134.03088394814986	116.21764416403471	116.21764416403471	116.21764416403471	633.7139210623219	633.7139210623219	633.7139210623219	-840.0000394796608	138.5284480240847	116.21764416403471	116.21764416403471	-639.8758021268133		-631.3		3.4594396048038054		-631.3	166. alphaketoglutarate24: reactant	-	M4	-708.4236982395	-685.5414879900038	-662.7079540297436	-639.8758021268133	-1.1816997313485191	-617.0437530846233	-594.2117139748499	-571.3796758547813	-639.8758021268133	-617.0437530846234	-571.3796758547813	-594.21171397485	-685.5414320757346	-662.7078980879235	-639.8757461830429	-617.0436971406662	-594.2116580308741	-639.8723524861758	-619.5411905813947	-623.6081125874765	-643.1145066426886	-619.5411302520918	-623.6080531579273	-643.1145066426886	-643.1145066426886	143.3864929109064	126.26246440330064	126.71318522034846	126.67968580102956	126.42827387308454	-643.1145066426886	143.3864929109064	126.26246440330064	126.71318522034846	126.67968580102956	126.42827387308454	116.25249187458905	116.21764416403471	116.25249187458907	116.21764416403472	-106.71341457248319	222.97867591534333	187.46831048630636	151.84399818592982	116.21764416403471	80.59117544059546	44.96469685588282	9.338217377257891	222.97867591534333	187.46831048630636	151.84399818592982	116.21764416403472	80.59117544059548	44.96469685588283	9.338217377257891	148.4483348582896	139.7451069185381	131.03628375943393	126.67968580102956	122.32158314316595	116.21764416403471	113.60072219450478	104.8734176080976	96.13938578864361	78.65000515713413	61.13030864460076	148.4483348582896	139.7451069185381	131.03628375943393	126.67968580102956	122.32158314316595	116.21764416403472	113.60072219450478	104.8734176080976	96.13938578864361	78.65000515713413	119.17937319984738	116.57853483452433	116.21764416403471	115.95056691682967	115.73883924418189	119.17937319984739	116.57853483452433	116.21764416403472	115.95056691682969	115.7388392441819	116.21764416403471	116.21764416403471	116.21764416403471	116.21764416403471	116.21764416403471	116.21764416403472	116.21764416403472	116.21764416403472	116.21764416403472	116.21764416403472	126.35016106229155	-627.04854967451	133.47082713316476	115.65758734904962	115.86931136445118	116.13638399833752	119.09806187522062	126.35016106229155	126.35016106229155	-662.7078980879235	-662.7078980879235	121.29281072918624				0
167. alphaketoglutarate30	alphaketoglutarate30			1085	167																		0																																																					0				alphaketoglutarate30																													0	0		0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0												167. alphaketoglutarate30																																											0
168. alphaketoglutarate31: neutral species (aq)	alphaketoglutarate31: neutral species (aq)	alphaketoglutarate neutral species (aq)	C5H6O5	1086	168	alphaketoglutarate neutral species (aq)	1129				5	6	0	5	0	0	0	0		-4	16	16	146.05	-828.3	-	-				-	-	-	-	-840	-190.62	-797.55408	-	-	-	-	-		-	-		-	-	-	-		-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-828.3	-828.3	E	0				alphaketoglutarate31: neutral species (aq)	-1026.2	<-M		171.88554875930205																						171.88554875930205	171.88554875930205		171.88554875930205	689.4355607196733		-820.3348817709207	378.6641546356121	474.29969618778534	574.696435809785	689.334200453165	812.6556557188168	938.5622719869313	1072.67412344332	-820.3348817709207	-570.9495247933087	-570.9495247933087	-570.9495247933087	189.6511633389929	171.83792355487773	171.83792355487773	171.83792355487773	689.334200453165	689.334200453165	689.334200453165	-828.3	194.69869889899712			-583.7055512519008							168. alphaketoglutarate31: neutral species (aq)	-828.3	E	-686.4497222975355	-652.2016652823239	-617.9536082671124	-583.7055512519008	-1.2944730410575178	-549.4574942366892	-515.2094372214776	-480.96138020626614			-480.96138020626614																														171.88554875930205															199.40892735455378	191.95730470599278	184.50568205743176	180.77987073315126	177.05405940887076	171.83792355487773	169.60243676030962	162.15081411174873	154.6991914631877	139.795946166065	124.8927008689432
169. AMINOETHANESULPHATE	AMINOETHANESULPHATE			198	169																		0																																																					0				AMINOETHANESULPHATE																													0	0		0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0												169. AMINOETHANESULPHATE																																											0
170. aminoethanesulphate NH2-CH2-CH2-SO3-	aminoethanesulphate NH2-CH2-CH2-SO3-	aminoethanesulphate NH2-CH2-CH2-SO3-	C2H8NO4S-	199	170	aminoethanesulphate NH2-CH2-CH2-SO3-	211				2	8	1	4	0	1	0	-1		-2	4	20	142.09		£	-				-509.4	-	-	-	-	-		-	-	-	-	-		-	-		-	-	-	£		-	-	-	-	-		-	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-509.4	-509.4	T	0				aminoethanesulphate NH2-CH2-CH2-SO3-	-636.75	XX G*1.25		418.2043915090433	418.1662913455039	415.22152394654364	-184.07685798940963	-184.07685798940963		-100	-184.0768579894096	-184.0768579894096	-0.8096889262641842	-207.6851852918955												418.2043915090433	418.2043915090433		418.2043915090433	704.8701882249939		-504.2743920845212	409.58042261810317	504.8262901460713	601.9863742072669	704.8437581108841	811.1746993899308	918.5397124647208	1029.1868202888465	-504.2743920845212	-171.7605827810384	-172.50101937622225	-172.50101937622225	435.97953112961903	418.1662913455039	418.1662913455039	568.3602479475062	775.358758706821	442.4177310079291	704.8437581108841	-509.4	438.6396428585864	415.22152394654364	415.22152394654364	-184.08375726213194							170. aminoethanesulphate NH2-CH2-CH2-SO3-	-509.4	T	-321.07598532297817	-275.4119093026961	-229.74783328241404	-184.08375726213194	-3.271815817587468	-138.41968124184984	-92.7556052215678	-47.09152920128571	-184.0837572621321	-138.41968124185001	-47.09152920128571	-92.75560522156798	-275.4118953167017	-229.74781929641966	-184.08374327613762	-138.41966725585553	-92.75559123557349	-184.07685798940963	-164.8318190046988	-168.6845014442527	-190.56115678428972	-164.83180392234385	-168.68448658683263	-190.56115678428972	-190.56115678428972	438.63964285858634	421.51561435098057	421.62829517750697	421.6014956420519	421.5386423025117	-190.56115678428972	438.63964285858634	421.51561435098057	421.62829517750697	421.6014956420519	421.5386423025117	415.24940211498705	415.22152394654364	415.24940211498705	415.22152394654364	2.982867562499621	415.2215239465437	415.2215239465437	415.2215239465437	415.22152394654364	415.22152394654375	415.22152394654364	415.2215239465437	415.2215239465437	415.2215239465437	415.2215239465437	415.22152394654364	415.22152394654375	415.22152394654364	415.2215239465437	394.9386799658485	405.6048631085778	416.26964892947194	421.6014956420519	426.93296638155806	434.396376872923	437.5947444178622	448.25491199141146	458.9133980552318	480.2250414657924	501.5291062737573	434.88629022913887	429.573429266552	424.25917098213	421.6014956420519	418.94344432889994	415.22152394654364	413.6261782598881	408.3073017281211	402.98674368662546	392.3402988865537	415.9619605417275	415.31174695879434	415.22152394654364	415.1547544029148	415.1018223138551	415.9619605417275	415.31174695879434	415.22152394654364	415.1547544029148	415.1018223138551	415.22152394654364	415.22152394654364	415.22152394654364	415.22152394654364	415.22152394654364	415.22152394654364	415.22152394654364	415.22152394654364	415.22152394654364	415.22152394654364	421.47612317842595	-175.56547355045097	432.85002789568887	415.03678811157374	415.08971928632195	415.1564876766208	415.89691148202604	421.47612317842595	421.47612317842595	-229.74781929641966	-229.74781929641966	438.5503250597303	-176.4446996633861		1.2393758791231027	-0.1770536970175861	-177.8611292395268																								-509.4
171. AMMONIA	AMMONIA			200	171																		0																																																					0				AMMONIA																													0	0		0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0												171. AMMONIA																																											0
172. ammonia11: NH3 ammonia-species (aq)	ammonia11: NH3 ammonia-species (aq)	NH3 ammonia-species (aq)	NH3	201	172	NH3 ammonia-species (aq)	213				0	3	1	0	0	0	0	0		0	0	8	17.009999999999998		-6.35	-	-26.5684			-26.57	-	-	-26.66	-	-6.37	-26.65208	-	-	-	-	-		-26.5	-		-81.04	-	-	-19.19	-80.29096000000001	-	-	-	-	-	-	-80.29	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-26.5	-26.5	A	0				ammonia11: NH3 ammonia-species (aq)	-80.29	AWZ		82.54438923294848	82.54438923294848	82.54438923294848	95.79981160132046	95.79981160132046		-100	95.79981160132044	95.79981160132044	0	76.24417104563466	76.53941079864546	-6.004978434303013	0.09742652513632302	10.361571721742285								82.54438923294848	82.54438923294848		82.54438923294848	12.034318555456792		-24.335049471742412	-41.41033071533399	-23.597090931218837	-5.783851147103704	12.02938863701145	29.842628421126605	47.65586820524173	65.46910798935689	-24.335049471742412	100.35762901706362	100.35762901706362	100.35762901706362	100.35762901706362	82.54438923294848	82.54438923294848	82.54438923294848	82.54438923294848	-250.39663846594348	12.02938863701145	-26.5	95.79722437404958	82.54438923294848	82.54438923294848	95.79722437404958						79.9	172. ammonia11: NH3 ammonia-species (aq)	-26.5	A	44.42513885123225	61.54916735883802	78.6731958664438	95.79722437404958	-0.13834257962792448	112.92125288165536	130.04528138926113	147.1693098968669	95.79722437404953	112.9212528816553	147.1693098968669	130.04528138926108	61.54916735883798	78.67319586644375	95.79722437404953	112.9212528816553	130.04528138926108	95.79981160132046	104.72442217079718	102.9379991284205	93.36819955324043	104.72442217079718	102.9379991284205	93.36819955324043	93.36819955324043	93.36819955324043	76.24417104563466	76.24417104563466	76.24417104563466	76.24417104563466	93.36819955324043	93.36819955324043	76.24417104563466	76.24417104563466	76.24417104563466	76.24417104563466	82.54438923294848	82.54438923294848	82.54438923294848	82.54438923294848	53.43971935234544	29.104669880603034	46.91790966471819	64.73114944883332	82.54438923294848	100.35762901706363	118.17086880117876	135.9841085852939	29.104669880603037	46.917909664718195	64.73114944883334	82.54438923294848	100.35762901706363	118.17086880117877	135.9841085852939	63.118716488730854	68.36889831149237	73.61908013425392	76.24417104563466	78.86926195701541	82.54438923294848	84.11944377977692	89.36962560253848	94.61980742529997	105.120171070823	115.62053471634607	63.11871648873086	68.36889831149239	73.61908013425392	76.24417104563466	78.86926195701541	82.54438923294848	84.11944377977693	89.36962560253848	94.61980742529997	105.120171070823	82.54438923294848	82.54438923294848	82.54438923294848	82.54438923294848	82.54438923294848	82.54438923294848	82.54438923294848	82.54438923294848	82.54438923294848	82.54438923294848	82.54438923294848	82.54438923294848	82.54438923294848	82.54438923294848	82.54438923294848	82.54438923294848	82.54438923294848	82.54438923294848	82.54438923294848	82.54438923294848	76.24417104563466	100.35762901706362	100.35762901706362	82.54438923294848	82.54438923294848	82.54438923294848	82.54438923294848	76.24417104563466	76.24417104563466	78.67319586644375	78.67319586644375	95.79722437404953	98.66748032256483		0.5311610910527583	0	98.13631923151208			92.6625018882618	0.08871014601414808	11.361377872662997	86.63809168555336	98.66748032256483								0.001									-26.5
173. ammonia12: NH4+ ammonium -species (aq)	ammonia12: NH4+ ammonium -species (aq)	NH4+ ammonium -species (aq)	NH4 +	202	173	NH4+ ammonium -species (aq)	214				0	4	1	0	0	0	0	1		0	0	8	18.009999999999998		-18.97	-79.31	-79.37048			-79.37	-	-	-79.46	-79.46	-19	-79.49600000000001	-	-	-	-	-79.39786082499998		-79.31	-		-133.26	-133.26	-132.51	-31.67	-132.50728	-133.26	-	-	-	-	-	-132.51	-	-	-	-	-	-	-	-	113.4	111.17	-	-	-	0.001	-17.813239784115144	-79.31	-79.31	A	0				ammonia12: NH4+ ammonium -species (aq)	-132.51	A		70.53443236434245	70.53443236434245	70.53443236434245	82.94672654216308	82.94672654216308		-100	82.9467265421631	82.9467265421631	-0.8096889262641842	62.58054863711726		6.004978434303013	10.264145196605963									70.53443236434245	70.53443236434245		70.53443236434245	0.024361686850767228		-77.16879590809995	-71.23352736805518	-47.48254098923498	-23.731554610414797	0.019431768405425487	23.770418147225612	47.5214045260458	71.27239090486601	-77.16879590809995	89.08810874364144	88.34767214845759	88.34767214845759	88.34767214845759	70.53443236434245	70.53443236434245	70.53443236434245	70.53443236434245	-262.4065953345495	0.019431768405425487	-79.31	82.94327690580192	70.53443236434245	70.53443236434245	82.94327690580192						79.9	173. ammonia12: NH4+ ammonium -species (aq)	-79.31	A	14.44716287537881	37.27920088551984	60.111238895660875	82.94327690580192	-0.1496063937231719	105.77531491594297	128.607352926084	151.43939093622504	82.94327690580184	105.77531491594289	151.43939093622504	128.6073529260839	37.27921487151427	60.111252881655304	82.94329089179632	105.77532890193737	128.6073669120784	82.94672654216308	93.85099011722782	91.66846399757824	79.70457714472303	93.85100519958274	91.66847885499831	79.70457714472303	79.70457714472303	79.70457714472303	62.58054863711726	62.69322946364369	62.69322946364369	62.63037612410349	79.70457714472303	79.70457714472303	62.58054863711726	62.69322946364369	62.69322946364369	62.63037612410349	70.53443236434245	70.53443236434245	70.53443236434245	70.53443236434245	71.2529591364606	-0.7185267721181567	23.032459606702048	46.78344598552223	70.53443236434245	94.28541874316264	118.03640512198282	141.78739150080304	-0.7185267721181532	23.03245960670205	46.783445985522235	70.53443236434245	94.28541874316264	118.03640512198284	141.78739150080304	46.35057697529966	52.88869484288506	59.425415388635656	62.69322946364369	65.96066756557802	70.53443236434245	72.49438032673862	79.02648262514403	85.55690341382072	98.61241627409431	111.6603505317716	46.35057697529966	52.888694842885066	59.425415388635656	62.69322946364369	65.96066756557802	70.53443236434245	72.49438032673862	79.02648262514403	85.55690341382072	98.61241627409431	71.27486895952629	70.62465537659315	70.53443236434245	70.46766282071363	70.41473073165392	71.2748689595263	70.62465537659317	70.53443236434245	70.46766282071363	70.41473073165393	70.53443236434245	70.53443236434245	70.53443236434245	70.53443236434245	70.53443236434245	70.53443236434245	70.53443236434245	70.53443236434245	70.53443236434245	70.53443236434245	62.63038924941317	88.22798537318914	88.22798537318914	70.414745589074	70.4676767638222	70.53444515412109	71.2748689595263	62.63038924941317	62.63038924941317	60.111252881655304	60.111252881655304	82.94329089179632	86.65752345395879		0.5311610910527583	-0.1770536970175861	85.94930866588845			92.6625018882618	11.27266772664885	11.361377872662997	86.63809168555336	86.65752345395879								0.001									-79.31
174. ammonia13: ammonium blend (H, A)	ammonia13: ammonium blend (H, A)	ammonium reactant (H, A)		203	174	ammonium reactant (H, A)	215				0	?	1	0	0	0	0	?							-	-				-	-	-	-	-	-		-	-	-	-	-		-	-		-	-	-	-		-	-	-	-	-		-	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-	-	A	0				ammonia13: ammonium reactant (H, A)	-	A							82.93										70.51007067749168						70.51007067749168		70.51007067749168		70.51007067749168	0		-77.16879590947462	-71.23354214108932	-47.48270306011698	-23.73333211887875	0	23.565133014500915	45.869442703605586	65.24134963804384	-77.16879590947462	89.0619485522331	88.32824038005216	88.32824038005216	88.32824038005216	70.51500059593702	70.51500059593702	70.51500059593702	70.51500059593702	-262.42602710295495	0	-79.3100000013879	82.92943672004242	70.51500059593702	70.51500059593702	82.92943672004242	0.9999932077660968	80.2		-1.101042368806289			174. ammonia13: ammonium reactant (H, A)	-	A	14.447148996524552	37.279062100473766	60.10985139472243	82.92943672004242	-0.14975823463599167	105.64027197664228	127.50520526767659	146.76192130095708	82.92943672004233	105.6402719766422	146.76192130095708	127.50520526767652	37.279076085685205	60.10986537289091	82.9294506281694	105.64028522111843	127.50521423380582	82.93288155410025	93.8203255211301	91.64230396213397	79.6945856512816	93.82034041806554	91.64231866358998	79.6945856512816	79.6945856512816	79.6945856512816	62.57055714367583	62.682774305863404	62.682774305863404	62.62018218440739	79.6945856512816	79.6945856512816	62.57055714367583	62.682774305863404	62.682774305863404	62.62018218440739	70.51500059593702	70.51500059593702	70.51500059593702	70.51500059593702	71.22861222264397	-0.7185415451522879	23.032297535820042	46.781668477058275	70.51500059593702	94.08013361043794	116.38444329954261	135.75635023398087	-0.7185415451522843	23.032297535820042	46.78166847705829	70.51500059593702	94.08013361043794	116.38444329954262	135.75635023398087	46.34771696562058	52.88388829158124	59.41734416616139	62.682774305863404	65.94712831651012	70.51500059593702	72.47169956000674	78.98855963253115	85.49366719673056	98.43908071037464	111.20343483807902	46.34771696562058	52.88388829158125	59.41734416616139	62.682774305863404	65.94712831651012	70.51500059593702	72.47169956000674	78.98855963253115	85.49366719673056	98.43908071037464	71.24870876811795	70.60450627002116	70.51500059593702	70.44874548685742	70.39621156034688	71.24870876811796	70.60450627002118	70.51500059593702	70.44874548685742	70.3962115603469	70.51500059593702	70.51500059593702	70.51500059593702	70.51500059593702	70.51500059593702	70.51500059593702	70.51500059593702	70.51500059593702	70.51500059593702	70.51500059593702	62.62019525585399	88.20946609130225	88.20946609130225	70.3962263071871	70.44875932396846	70.51501328585225	71.24870876811796	62.62019525585399	62.62019525585399	60.10986537289091	60.10986537289091	65.80542212056363												86.63809168555336
175. ammonia14	ammonia14			204	175																		0																																																					0				ammonia14																													0	0		0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0												175. ammonia14																																											0
176. ammonia21: NH3 ammonia-species (aq)	ammonia21: NH3 ammonia-species (aq)	NH3 ammonia-species (aq)	NH3	205	176	NH3 ammonia-species (aq)	217				0	3	1	0	0	0	0	0		0	0	8	17.009999999999998		-6.35	-26.5	-26.5684			-26.57	-	-	-26.66	-	-6.37	-26.65208	-	-	-	-	-		-26.5	-		-81.04	-	-80.29	-19.19	-80.29096000000001	-	-	-	-	-	-	-80.29	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-26.5684	-26.5684	W	0				ammonia21: NH3 ammonia-species (aq)	-80.29	W		82.47323625625887	82.47323625625887	82.47327489452822	95.73141160132046	95.73141160132046		-100	95.73141160132045	95.73141160132045	0	76.17577104563466	76.47232246726863	-6.000913788990246	0.09758021181088652	10.345559606834449								82.47323625625887	82.47323625625887		82.47323625625887	11.963165578767189		-24.406202448431998	-41.48148369202358	-23.668243907908426	-5.855004123793279	11.958235660321847	29.771475444437	47.584715228552156	65.39795501266731	-24.406202448431998	100.28647604037403	100.28647604037403	100.28647604037403	100.28647604037403	82.47323625625887	82.47323625625887	82.47323625625887	82.47323625625887	-250.4677914426331	11.958235660321847	-26.5684	95.72882437404958	82.4732748945282	82.4732748945282	95.72882437404958						79.9	176. ammonia21: NH3 ammonia-species (aq)	-26.5684	W	44.35673885123225	61.48076735883802	78.60479586644381	95.72882437404958	-0.1384701860120625	112.85285288165537	129.97688138926114	147.1009098968669	95.72882437404954	112.85285288165531	147.1009098968669	129.97688138926108	61.48076735883798	78.60479586644375	95.72882437404954	112.85285288165531	129.97688138926108	95.73141160132046	104.65262924777186	102.86688479000024	93.29979955324043	104.65262924777186	102.86688479000024	93.29979955324043	93.29979955324043	93.29979955324043	76.17577104563466	76.17577104563466	76.17577104563466	76.17577104563466	93.29979955324043	93.29979955324043	76.17577104563466	76.17577104563466	76.17577104563466	76.17577104563466	82.4732748945282	82.4732748945282	82.47327489452822	82.47327489452822	53.4396807140761	29.033555542182775	46.84679532629793	64.66003511041308	82.4732748945282	100.28651467864336	118.09975446275851	135.91299424687367	29.03355554218278	46.846795326297936	64.66003511041308	82.47327489452822	100.28651467864337	118.09975446275853	135.91299424687367	63.05597136043973	68.30389123451769	73.55181110859569	76.17577104563466	78.79973098267364	82.4732748945282	84.04765085675159	89.2955707308296	94.54349060490755	105.03933035306349	115.53517010121945	63.055971360439734	68.30389123451769	73.55181110859569	76.17577104563466	78.79973098267364	82.47327489452822	84.0476508567516	89.2955707308296	94.54349060490755	105.03933035306349	82.4732748945282	82.4732748945282	82.4732748945282	82.4732748945282	82.4732748945282	82.47327489452822	82.47327489452822	82.47327489452822	82.47327489452822	82.47327489452822	82.4732748945282	82.4732748945282	82.4732748945282	82.4732748945282	82.4732748945282	82.47327489452822	82.47327489452822	82.47327489452822	82.47327489452822	82.47327489452822	76.17577104563466	100.28651467864336	100.28651467864336	82.47327489452822	82.47327489452822	82.47327489452822	82.47327489452822	76.17577104563466	76.17577104563466	78.60479586644375	78.60479586644375	95.72882437404954	98.59632734587524		0.5311610910527583	0	98.06516625482249			92.59541355688498	0.08885571975618811	11.343055255181792	86.5750044222508	98.59632734587524								0.001									-26.5684
177. ammonia22: NH4+ ammonium -species (aq)	ammonia22: NH4+ ammonium -species (aq)	NH4+ ammonium -species (aq)	NH4 +	206	177	NH4+ ammonium -species (aq)	218				0	4	1	0	0	0	0	1		0	0	8	18.009999999999998		-18.97	-79.31	-79.37048			-79.37	-	-	-79.46	-	-19	-79.49600000000001	-	-	-	-	-79.39786082499998		-79.31	-		-133.26	-133.26	-132.51	-31.67	-132.50728	-133.26	-	-	-	-	-	-132.51	-	-	-	-	-	-	-	-	113.4	111.17	-	-	-	0.001	-17.813239784115144	-79.37048	-79.37048	W	0				ammonia22: NH4+ ammonium -species (aq)	-132.50728	W		70.47140867827838	70.47140867827838	70.47140867827838	82.88624654216308	82.88624654216308		-100	82.8862465421631	82.8862465421631	-0.8096889262641842	62.52006863711726		6.000913788990246	10.247979395023563									70.47140867827838	70.47140867827838		70.47140867827838	-0.03866199921330349		-77.23181959416402	-71.29655105411925	-47.54556467529905	-23.794578296478868	-0.04359191765864523	23.70739446116154	47.45838083998173	71.20936721880194	-77.23181959416402	89.02508505757737	88.28464846239352	88.28464846239352	88.28464846239352	70.47140867827838	70.47140867827838	70.47140867827838	70.47140867827838	-262.46961902061355	-0.04359191765864523	-79.37048	82.88279690580192	70.47140867827838	70.47140867827838	82.88279690580192						79.9	177. ammonia22: NH4+ ammonium -species (aq)	-79.37048	W	14.386682875378812	37.21872088551984	60.05075889566088	82.88279690580192	-0.14974625242955247	105.71483491594297	128.546872926084	151.37891093622505	82.88279690580184	105.71483491594289	151.37891093622505	128.5468729260839	37.21873487151427	60.050772881655305	82.88281089179632	105.71484890193737	128.54688691207838	82.88624654216308	93.78733050964775	91.60544031151417	79.64409714472303	93.78734559200267	91.60545516893424	79.64409714472303	79.64409714472303	79.64409714472303	62.52006863711726	62.63274946364369	62.63274946364369	62.569896124103494	79.64409714472303	79.64409714472303	62.52006863711726	62.63274946364369	62.63274946364369	62.569896124103494	70.47140867827838	70.47140867827838	70.47140867827838	70.47140867827838	71.2529591364606	-0.7815504581822275	22.969435920637977	46.72042229945816	70.47140867827838	94.22239505709857	117.97338143591875	141.72436781473897	-0.7815504581822239	22.96943592063798	46.720422299458164	70.47140867827838	94.22239505709857	117.97338143591877	141.72436781473897	46.29539632126645	52.83139445046514	59.36599525782903	62.63274946364369	65.89912769638465	70.47140867827838	72.43072071915854	78.96070327917724	85.48900432946722	98.54027771296737	111.58397249387124	46.29539632126645	52.83139445046515	59.36599525782903	62.63274946364369	65.89912769638465	70.47140867827838	72.43072071915856	78.96070327917724	85.48900432946722	98.54027771296737	71.21184527346222	70.56163169052908	70.47140867827838	70.40463913464956	70.35170704558985	71.21184527346223	70.5616316905291	70.47140867827838	70.40463913464956	70.35170704558986	70.47140867827838	70.47140867827838	70.47140867827838	70.47140867827838	70.47140867827838	70.47140867827838	70.47140867827838	70.47140867827838	70.47140867827838	70.47140867827838	62.56990924941317	88.16496168712507	88.16496168712507	70.35172190300993	70.40465307775813	70.47142146805702	71.21184527346223	62.56990924941317	62.56990924941317	60.050772881655305	60.050772881655305	82.88281089179632	86.59449976789472		0.5311610910527583	-0.1770536970175861	85.88628497982438			92.59541355688498	11.254199535425604	11.343055255181792	86.5750044222508	86.59449976789472								0.001									-79.37048
178. ammonia23: ammonia-blend (W,Z)	ammonia23: ammonia-blend (W,Z)	ammonia-reactant (W,Z)		207	178	ammonia-reactant (W,Z)	219				0	?	1	0	0	0	0	?							-	-				-	-	-	-	-	-		-	-	-	-	-		-	-		-	-	-	-		-	-	-	-	-		-	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144			W	0				ammonia23: ammonia-reactant (W,Z)	-	W										0							70.44697043485145						70.44697043485145		70.44697043485145		70.44697043485145	-0.06310024264023184		-77.2318195955432	-71.29656587567825	-47.5457272785181	-23.796361641428348	-0.0630872633025632	23.50146227723927	45.80246125256497	65.17090920331982	-77.2318195955432	88.9988393910228	88.2651531167496	88.2651531167496	88.2651531167496	70.45191333263446	70.45191333263446	70.45191333263446	70.45191333263446	-262.48911436625747	-0.0630872633025632	-79.37048000139234	82.86891255522939	70.45191363530466	70.45191363530466	82.86891255522939		80.2	-33.42894272294875	-1.0766271957757425	32.352315527173005		178. ammonia23: ammonia-reactant (W,Z)		W	14.386668952112329	37.21858165637394	60.04936695596419	82.86891255522939	-0.14989869828567043	105.57937143440313	127.44187970758976	146.694719915017	82.8689125552293	105.57937143440304	146.694719915017	127.44187970758966	37.21859564158287	60.04938093410764	82.8689264631086	105.57938467663261	127.44188866343275	82.87235737400569	93.7565657622935	91.57919520834523	79.63407374304387	93.7565806586271	91.57920990929676	79.63407374304387	79.63407374304387	79.63407374304387	62.5100452354381	62.622260920025084	62.622260920025084	62.559669630981986	79.63407374304387	79.63407374304387	62.5100452354381	62.622260920025084	62.622260920025084	62.559669630981986	70.45191363530466	70.45191363530466	70.45191363530466	70.45191363530466	71.22853571436167	-0.781565279510211	22.96927331995323	46.71863898229457	70.45191363530466	94.01646595321213	116.31748067539013	135.68594505587598	-0.7815652795102075	22.96927331995324	46.71863898229458	70.45191363530466	94.01646595321213	116.31748067539014	135.68594505587598	46.29252757606713	52.82657294764841	59.35789848143714	62.622260920025084	65.88554485164873	70.45191363530466	72.4079657569792	78.92265444456662	85.42555574701805	98.36635349343173	111.1255418211991	46.29252757606713	52.826572947648415	59.35789848143714	62.622260920025084	65.88554485164873	70.45191363530466	72.40796575697921	78.92265444456662	85.42555574701805	98.36635349343173	71.18560001382474	70.54141698307143	70.45191363530466	70.38566019494478	70.33312756023007	71.18560001382474	70.54141698307144	70.45191363530466	70.38566019494478	70.33312756023008	70.45191363530466	70.45191363530466	70.45191363530466	70.45191363530466	70.45191363530466	70.45191363530466	70.45191363530466	70.45191363530466	70.45191363530466	70.45191363530466	62.559682702256936	88.14638209082663	88.14638209082663	70.3331423067115	70.38567403171194	70.45192632489598	71.18560001382474	62.559682702256936	62.559682702256936	60.04938093410764	60.04938093410764	65.74489795550282		45.89																		0.001									0
179. ammonia24	ammonia24			208	179																		0																																																					0				ammonia24																													0	0		0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0												179. ammonia24																																											0
180. ammonia31: NH3 ammonia-species (aq)	ammonia31: NH3 ammonia-species (aq)	NH3 ammonia-species (aq)	NH3	209	180	NH3 ammonia-species (aq)	221				0	3	1	0	0	0	0	0		0	0	8	17.009999999999998		-6.35	-26.5	-26.5684			-26.57	-	-	-26.66	-	-6.37	-26.65208	-	-	-	-	-		-26.5	-		-81.04	-	-80.29	-19.19	-80.29096000000001	-	-	-	-	-	-	-80.29	-	-	-	-	-	-	-	-	111.3	-	-	-	-	0.001	-17.813239784115144	-26.5	-26.5	Z	0				ammonia31: NH3 ammonia-species (aq)	-80.29	<-W		82.54438923294848	82.54438923294848	82.54438923294848	95.79981160132046	95.79981160132046		-100	95.79981160132044	95.79981160132044	0	76.24417104563466	76.53941079864546	-6.004978434303013	0.09742652513632302	10.361571721742285								82.54438923294848	82.54438923294848		82.54438923294848	12.034318555456792		-24.335049471742412	-41.41033071533399	-23.597090931218837	-5.783851147103704	12.02938863701145	29.842628421126605	47.65586820524173	65.46910798935689	-24.335049471742412	100.35762901706362	100.35762901706362	100.35762901706362	100.35762901706362	82.54438923294848	82.54438923294848	82.54438923294848	82.54438923294848	-250.39663846594348	12.02938863701145	-26.5	95.79722437404958	82.54438923294848	82.54438923294848	95.79722437404958						79.9	180. ammonia31: NH3 ammonia-species (aq)	-26.5	Z	44.42513885123225	61.54916735883802	78.6731958664438	95.79722437404958	-0.13834257962792448	112.92125288165536	130.04528138926113	147.1693098968669	95.79722437404953	112.9212528816553	147.1693098968669	130.04528138926108	61.54916735883798	78.67319586644375	95.79722437404953	112.9212528816553	130.04528138926108	95.79981160132046	104.72442217079718	102.9379991284205	93.36819955324043	104.72442217079718	102.9379991284205	93.36819955324043	93.36819955324043	93.36819955324043	76.24417104563466	76.24417104563466	76.24417104563466	76.24417104563466	93.36819955324043	93.36819955324043	76.24417104563466	76.24417104563466	76.24417104563466	76.24417104563466	82.54438923294848	82.54438923294848	82.54438923294848	82.54438923294848	53.43971935234544	29.104669880603034	46.91790966471819	64.73114944883332	82.54438923294848	100.35762901706363	118.17086880117876	135.9841085852939	29.104669880603037	46.917909664718195	64.73114944883334	82.54438923294848	100.35762901706363	118.17086880117877	135.9841085852939	63.118716488730854	68.36889831149237	73.61908013425392	76.24417104563466	78.86926195701541	82.54438923294848	84.11944377977692	89.36962560253848	94.61980742529997	105.120171070823	115.62053471634607	63.11871648873086	68.36889831149239	73.61908013425392	76.24417104563466	78.86926195701541	82.54438923294848	84.11944377977693	89.36962560253848	94.61980742529997	105.120171070823	82.54438923294848	82.54438923294848	82.54438923294848	82.54438923294848	82.54438923294848	82.54438923294848	82.54438923294848	82.54438923294848	82.54438923294848	82.54438923294848	82.54438923294848	82.54438923294848	82.54438923294848	82.54438923294848	82.54438923294848	82.54438923294848	82.54438923294848	82.54438923294848	82.54438923294848	82.54438923294848	76.24417104563466	100.35762901706362	100.35762901706362	82.54438923294848	82.54438923294848	82.54438923294848	82.54438923294848	76.24417104563466	76.24417104563466	78.67319586644375	78.67319586644375	95.79722437404953	98.66748032256483		0.5311610910527583	0	98.13631923151208			92.6625018882618	0.08871014601414808	11.361377872662997	86.63809168555336	98.66748032256483																	-26.5
181. ammonia32: NH4+ ammonium -species (aq)	ammonia32: NH4+ ammonium -species (aq)	NH4+ ammonium -species (aq)	NH4 +	210	181	NH4+ ammonium -species (aq)	222				0	4	1	0	0	0	0	1		0	0	8	18.009999999999998		-18.97	-79.31	-79.37048			-79.37	-	-	-79.46	-	-19	-79.49600000000001	-	-	-	-	-79.39786082499998		-79.31	-		-133.26	-133.26	-132.51	-31.67	-132.50728	-133.26	-	-	-	-	-	-132.51	-	-	-	-	-	-	-	-	113.4	-	-	-	-	0.001	-17.813239784115144	-79.31	-79.31	Z	0				ammonia32: NH4+ ammonium -species (aq)	-132.51	<-W		70.53443236434245	70.53443236434245	70.53443236434245	82.94672654216308	82.94672654216308		-100	82.9467265421631	82.9467265421631	-0.8096889262641842	62.58054863711726		6.004978434303013	10.264145196605963									70.53443236434245	70.53443236434245		70.53443236434245	0.024361686850767228		-77.16879590809995	-71.23352736805518	-47.48254098923498	-23.731554610414797	0.019431768405425487	23.770418147225612	47.5214045260458	71.27239090486601	-77.16879590809995	89.08810874364144	88.34767214845759	88.34767214845759	88.34767214845759	70.53443236434245	70.53443236434245	70.53443236434245	70.53443236434245	-262.4065953345495	0.019431768405425487	-79.31	82.94327690580192	70.53443236434245	70.53443236434245	82.94327690580192						79.9	181. ammonia32: NH4+ ammonium -species (aq)	-79.31	Z	14.44716287537881	37.27920088551984	60.111238895660875	82.94327690580192	-0.1496063937231719	105.77531491594297	128.607352926084	151.43939093622504	82.94327690580184	105.77531491594289	151.43939093622504	128.6073529260839	37.27921487151427	60.111252881655304	82.94329089179632	105.77532890193737	128.6073669120784	82.94672654216308	93.85099011722782	91.66846399757824	79.70457714472303	93.85100519958274	91.66847885499831	79.70457714472303	79.70457714472303	79.70457714472303	62.58054863711726	62.69322946364369	62.69322946364369	62.63037612410349	79.70457714472303	79.70457714472303	62.58054863711726	62.69322946364369	62.69322946364369	62.63037612410349	70.53443236434245	70.53443236434245	70.53443236434245	70.53443236434245	71.2529591364606	-0.7185267721181567	23.032459606702048	46.78344598552223	70.53443236434245	94.28541874316264	118.03640512198282	141.78739150080304	-0.7185267721181532	23.03245960670205	46.783445985522235	70.53443236434245	94.28541874316264	118.03640512198284	141.78739150080304	46.35057697529966	52.88869484288506	59.425415388635656	62.69322946364369	65.96066756557802	70.53443236434245	72.49438032673862	79.02648262514403	85.55690341382072	98.61241627409431	111.6603505317716	46.35057697529966	52.888694842885066	59.425415388635656	62.69322946364369	65.96066756557802	70.53443236434245	72.49438032673862	79.02648262514403	85.55690341382072	98.61241627409431	71.27486895952629	70.62465537659315	70.53443236434245	70.46766282071363	70.41473073165392	71.2748689595263	70.62465537659317	70.53443236434245	70.46766282071363	70.41473073165393	70.53443236434245	70.53443236434245	70.53443236434245	70.53443236434245	70.53443236434245	70.53443236434245	70.53443236434245	70.53443236434245	70.53443236434245	70.53443236434245	62.63038924941317	88.22798537318914	88.22798537318914	70.414745589074	70.4676767638222	70.53444515412109	71.2748689595263	62.63038924941317	62.63038924941317	60.111252881655304	60.111252881655304	82.94329089179632	86.65752345395879		0.5311610910527583	-0.1770536970175861	85.94930866588845			92.6625018882618	11.27266772664885	11.361377872662997	86.63809168555336	86.65752345395879								0.001									-79.31
182. ammonia33: ammonium blend (H,Z)	ammonia33: ammonium blend (H,Z)	ammonium reactant (H,Z)		211	182	ammonium reactant (H,Z)	223				0	?	1	0	0	0	0	?							-	-				-	-	-	-	-	-		-	-	-	-	-		-	-		-	-	-	-		-	-	-	-	-		-	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-	-	Z	0				ammonia33: ammonium reactant (H,Z)	-	<-W																	70.51007067749168						70.51007067749168		70.51007067749168		70.51007067749168	0		-77.16879590947462	-71.23354214108932	-47.48270306011698	-23.73333211887875	0	23.565133014500915	45.869442703605586	65.24134963804384	-77.16879590947462	89.0619485522331	88.32824038005216	88.32824038005216	88.32824038005216	70.51500059593702	70.51500059593702	70.51500059593702	70.51500059593702	-262.42602710295495	0	-79.3100000013879	82.92943672004242	70.51500059593702	70.51500059593702	82.92943672004242		80.2		-1.101042368806289			182. ammonia33: ammonium reactant (H,Z)	-	Z	14.447148996524552	37.279062100473766	60.10985139472243	82.92943672004242	-0.14975823463599167	105.64027197664228	127.50520526767659	146.76192130095708	82.92943672004233	105.6402719766422	146.76192130095708	127.50520526767652	37.279076085685205	60.10986537289091	82.9294506281694	105.64028522111843	127.50521423380582	82.93288155410025	93.8203255211301	91.64230396213397	79.6945856512816	93.82034041806554	91.64231866358998	79.6945856512816	79.6945856512816	79.6945856512816	62.57055714367583	62.682774305863404	62.682774305863404	62.62018218440739	79.6945856512816	79.6945856512816	62.57055714367583	62.682774305863404	62.682774305863404	62.62018218440739	70.51500059593702	70.51500059593702	70.51500059593702	70.51500059593702	71.22861222264397	-0.7185415451522879	23.032297535820042	46.781668477058275	70.51500059593702	94.08013361043794	116.38444329954261	135.75635023398087	-0.7185415451522843	23.032297535820042	46.78166847705829	70.51500059593702	94.08013361043794	116.38444329954262	135.75635023398087	46.34771696562058	52.88388829158124	59.41734416616139	62.682774305863404	65.94712831651012	70.51500059593702	72.47169956000674	78.98855963253115	85.49366719673056	98.43908071037464	111.20343483807902	46.34771696562058	52.88388829158125	59.41734416616139	62.682774305863404	65.94712831651012	70.51500059593702	72.47169956000674	78.98855963253115	85.49366719673056	98.43908071037464	71.24870876811795	70.60450627002116	70.51500059593702	70.44874548685742	70.39621156034688	71.24870876811796	70.60450627002118	70.51500059593702	70.44874548685742	70.3962115603469	70.51500059593702	70.51500059593702	70.51500059593702	70.51500059593702	70.51500059593702	70.51500059593702	70.51500059593702	70.51500059593702	70.51500059593702	70.51500059593702	62.62019525585399	88.20946609130225	88.20946609130225	70.3962263071871	70.44875932396846	70.51501328585225	71.24870876811796	62.62019525585399	62.62019525585399	60.10986537289091	60.10986537289091	65.80542212056363												86.63809168555336
183. ammonia34	ammonia34			212	183																		0																																																					0				ammonia34																													0	0		0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0												183. ammonia34																																											0
184. ammonia41: NH3 ammonia-species (aq)	ammonia41: NH3 ammonia-species (aq)	NH3 ammonia-species (aq)	NH3	213	184	NH3 ammonia-species (aq)	225				0	3	1	0	0	0	0	0		0	0	8	17.009999999999998		-6.35	-26.5	-26.5684			-26.57	-	-	-26.66	-	-6.37	-26.65208	-	-	-	-	-		-26.5	-		-81.04	-	-	-19.19	-80.29096000000001	-	-	-	-	-	-	-80.29	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-26.5684	-26.57	T	0				ammonia41: NH3 ammonia-species (aq)	-80.29	A->T		82.47157185914332	82.47157185914332	82.47323625625889	95.72981160132045	95.73141160132046		-100	95.72981160132045	95.73141160132045	0	76.17577104563466	76.4717946658264	-5.99977719331693	0.09762323053219552	10.341086743760293								82.47157185914332	82.47157185914332		82.47157185914332	11.961501181651641		-24.407866845547545	-41.48314808913913	-23.669908305023974	-5.856668520908826	11.9565712632063	29.769811047321454	47.58305083143661	65.39629061555176	-24.407866845547545	100.28481164325848	100.28481164325848	100.28481164325848	100.28481164325848	82.47157185914332	82.47157185914332	82.47157185914332	82.47157185914332	-250.46945583974863	11.9565712632063	-26.5684	95.72882437404958	82.47323625625887	82.47323625625887	95.72882437404958						79.9	184. ammonia41: NH3 ammonia-species (aq)	-26.5684	T	44.35673885123225	61.48076735883802	78.60479586644381	95.72882437404958	-0.13848757259469768	112.85285288165537	129.97688138926114	147.1009098968669	95.72882437404954	112.85285288165531	147.1009098968669	129.97688138926108	61.48076735883798	78.60479586644375	95.72882437404954	112.85285288165531	129.97688138926108	95.73141160132046	104.6525809499352	102.86684615173091	93.29979955324043	104.6525809499352	102.86684615173091	93.29979955324043	93.29979955324043	93.29979955324043	76.17577104563466	76.17577104563466	76.17577104563466	76.17577104563466	93.29979955324043	93.29979955324043	76.17577104563466	76.17577104563466	76.17577104563466	76.17577104563466	82.47323625625887	82.47323625625887	82.47323625625889	82.47323625625889	53.43805495522988	29.033516903913444	46.8467566880286	64.65999647214375	82.47323625625887	100.28647604037403	118.09971582448918	135.91295560860434	29.033516903913448	46.846756688028606	64.65999647214375	82.47323625625889	100.28647604037404	118.0997158244892	135.91295560860434	63.05605185683416	68.30393953235435	73.55182720787457	76.17577104563466	78.79971488339474	82.47323625625887	84.04760255891493	89.29549023443518	94.54337790995534	105.03915326099573	115.53492861203617	63.056051856834166	68.30393953235435	73.55182720787457	76.17577104563466	78.79971488339474	82.47323625625889	84.04760255891495	89.29549023443518	94.54337790995534	105.03915326099573	82.47323625625887	82.47323625625887	82.47323625625887	82.47323625625887	82.47323625625887	82.47323625625889	82.47323625625889	82.47323625625889	82.47323625625889	82.47323625625889	82.47323625625887	82.47323625625887	82.47323625625887	82.47323625625887	82.47323625625887	82.47323625625889	82.47323625625889	82.47323625625889	82.47323625625889	82.47323625625889	76.17577104563466	100.28647604037403	100.28647604037403	82.47323625625889	82.47323625625889	82.47323625625889	82.47323625625889	76.17577104563466	76.17577104563466	78.60479586644375	78.60479586644375	95.72882437404954	98.59466294875969		0.5311610910527583	0	98.06350185770694			92.59488575544276	0.08889646922521267	11.337937164717621	86.57559540135529	98.59466294875969								0.001									-26.57
185. ammonia42: NH4+ ammonium -species (aq)	ammonia42: NH4+ ammonium -species (aq)	NH4+ ammonium -species (aq)	NH4 +	214	185	NH4+ ammonium -species (aq)	226				0	4	1	0	0	0	0	1		0	0	8	18.009999999999998		-18.97	-79.31	-79.37048			-79.37	-	-	-79.46	-	-19	-79.49600000000001	-	-	-	-	-79.39786082499998		-79.31	-		-133.26	-133.26	-132.51	-31.67	-132.50728	-133.26	-	-	-	-	-	-132.51	-	-	-	-	-	-	-	-	113.4	-	-	-	-	0.001	-17.813239784115144	-79.37048	-79.37	T	-75.7304	-18.1	-3.6396000000000015		ammonia42: NH4+ ammonium -species (aq)	-132.51	A->T		70.47201747250946	70.47201747250946	70.47151815337482	82.88672654216307	82.88624654216308		-100	82.8867265421631	82.8862465421631	-0.8096889262641842	62.52006863711726		5.99977719331693	10.243463513228098									70.47201747250946	70.47201747250946		70.47201747250946	-0.03805320498221931		-77.23121079993292	-71.29594225988815	-47.54495588106795	-23.79396950224777	-0.042983123427561054	23.708003255392626	47.45898963421281	71.20997601303306	-77.23121079993292	89.02569385180847	88.28525725662462	88.28525725662462	88.28525725662462	70.47201747250946	70.47201747250946	70.47201747250946	70.47201747250946	-262.46901022638247	-0.042983123427561054	-79.37048	82.88279690580192	70.4715181533748	70.4715181533748	82.88279690580192						79.9	185. ammonia42: NH4+ ammonium -species (aq)	-79.37048	T	14.386682875378812	37.21872088551984	60.05075889566088	82.88279690580192	-0.1497389071871884	105.71483491594297	128.546872926084	151.37891093622505	82.88279690580184	105.71483491594289	151.37891093622505	128.5468729260839	37.21873487151427	60.050772881655305	82.88281089179632	105.71484890193737	128.54688691207838	82.88624654216308	93.78746735351828	91.60554978661061	79.64409714472303	93.7874824358732	91.60556464403068	79.64409714472303	79.64409714472303	79.64409714472303	62.52006863711726	62.63274946364369	62.63274946364369	62.569896124103494	79.64409714472303	79.64409714472303	62.52006863711726	62.63274946364369	62.63274946364369	62.569896124103494	70.4715181533748	70.4715181533748	70.47151815337482	70.47151815337482	71.25345845559525	-0.7814409830857905	22.969545395734414	46.720531774554594	70.4715181533748	94.22250453219499	117.9734909110152	141.7244772898354	-0.7814409830857869	22.969545395734418	46.7205317745546	70.47151815337482	94.222504532195	117.97349091101522	141.7244772898354	46.2951682481489	52.831257606594605	59.36594964320551	62.63274946364369	65.89917331100817	70.4715181533748	72.43085756302908	78.96093135229479	85.4893236318318	98.54077947382599	111.5846567132239	46.2951682481489	52.83125760659461	59.36594964320551	62.63274946364369	65.89917331100817	70.47151815337482	72.4308575630291	78.96093135229479	85.4893236318318	98.54077947382599	71.21195474855867	70.56174116562553	70.4715181533748	70.40474860974598	70.3518165206863	71.21195474855867	70.56174116562553	70.47151815337482	70.404748609746	70.3518165206863	70.4715181533748	70.4715181533748	70.4715181533748	70.4715181533748	70.4715181533748	70.47151815337482	70.47151815337482	70.47151815337482	70.47151815337482	70.47151815337482	62.56990924941317	88.16507116222151	88.16507116222151	70.35183137810637	70.40476255285456	70.47153094315345	71.21195474855867	62.56990924941317	62.56990924941317	60.050772881655305	60.050772881655305	82.88281089179632	86.59510856212582		0.5311610910527583	-0.1770536970175861	85.88689377405548			92.59488575544276	11.249040695492408	11.337937164717621	86.57559540135529	86.59510856212582								0.001									-79.37
186. ammonia43: ammonia-blend	ammonia43: ammonia-blend	ammonia-reactant		215	186	ammonia-reactant	227				0	?	1	0	0	0	0	?							-	-				-	-	-	-	-	-		-	-	-	-	-		-	-		-	-	-	-		-	-	-	-	-		-	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-	-	T	0				ammonia43: ammonia-reactant	-	A->T																	70.44755777878159						70.44755777878159		70.44755777878159		70.44755777878159	-0.06251289871009647		-77.23121080131337	-71.29595709504464	-47.545118633456845	-23.79575448267689	-0.06249628419809028	23.501889787055077	45.80196214646247	65.16944367297954	-77.23121080131337	88.9994242341988	88.26574409585409	88.26574409585409	88.26574409585409	70.45250431173893	70.45250431173893	70.45250431173893	70.45250431173893	-262.488523387153	-0.06249628419809028	-79.37048000139234	82.86891255522939	70.45202195013994	70.45202195013994	82.86891255522939		80.2		-1.0766271957757425			186. ammonia43: ammonia-reactant	-	T	14.386668952112329	37.21858165637394	60.04936695596419	82.86891255522939	-0.14989161065881465	105.57937143440313	127.44187970758976	146.694719915017	82.8689125552293	105.57937143440304	146.694719915017	127.44187970758966	37.21859564158287	60.04938093410764	82.8689264631086	105.57938467663261	127.44188866343275	82.87235737400569	93.75670032260341	91.57930312356798	79.63407374304387	93.75671521892329	91.57931782451026	79.63407374304387	79.63407374304387	79.63407374304387	62.5100452354381	62.622260920025084	62.622260920025084	62.559669630981986	79.63407374304387	79.63407374304387	62.5100452354381	62.622260920025084	62.622260920025084	62.559669630981986	70.45202195013994	70.45202195013994	70.45202195013995	70.45202195013995	71.22901358408093	-0.7814558052993466	22.969382785334588	46.718748350876055	70.45202195013994	94.01656362126462	116.3175179799316	135.68591938033782	-0.781455805299343	22.969382785334595	46.718748350876055	70.45202195013995	94.01656362126464	116.31751797993161	135.68591938033782	46.29229985980946	52.82643646351	59.35785306805242	62.622260920025084	65.8855901290464	70.45202195013994	72.4081009091015	78.92287781740859	85.42586413184094	98.36680925234855	111.1260697228305	46.29229985980946	52.82643646351001	59.35785306805242	62.622260920025084	65.8855901290464	70.45202195013995	72.40810090910152	78.92287781740859	85.42586413184094	98.36680925234855	71.18570792903824	70.5415252552498	70.45202195013994	70.38576854037885	70.33323592935145	71.18570792903824	70.5415252552498	70.45202195013995	70.38576854037886	70.33323592935145	70.45202195013994	70.45202195013994	70.45202195013994	70.45202195013994	70.45202195013994	70.45202195013995	70.45202195013995	70.45202195013995	70.45202195013995	70.45202195013995	62.559682702256936	88.14649045994143	88.14649045994143	70.33325067582629	70.38578237713973	70.45203463972533	71.18570792903824	62.559682702256936	62.559682702256936	60.04938093410764	60.04938093410764	65.74489795550282												86.57559540135529								0.001									-
187. ammonia44	ammonia44			216	187		228																0																																																					0				ammonia44																													0	0		0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0												187. ammonia44																																											0
188. ammonia51: NH3 ammonia-species (aq)	ammonia51: NH3 ammonia-species (aq)	NH3 ammonia-species (aq)	NH3	217	188	NH3 ammonia-species (aq)	229				0	3	1	0	0	0	0	0		0	0	8	17.009999999999998		-6.35	-26.5	-26.5684			-26.57	-	-	-26.66	-	-6.37	-26.65208	-	-	-	-	-		-26.5	-		-81.04	-	-	-19.19	-80.29096000000001	-	-	-	-	-	-	-80.29	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-26.66	-26.66	M0	0				ammonia51: NH3 ammonia-species (aq)	-80.29	A->T		82.37794952139387	82.37794952139387		95.63981160132046				95.63981160132045	95.73141160132045	0	76.17577104563466	76.37817232807696	-5.999777193316916	0.09762323053219603	10.34108674376024								82.37794952139387	82.37794952139387		82.37794952139387	11.86787884390219		-24.501489183297	-41.57677042688858	-23.763530642773425	-5.950290858658278	11.862948925456848	29.676188709572003	47.48942849368716	65.30266827780231	-24.501489183297	100.19118930550903	100.19118930550903	100.19118930550903	100.19118930550903	82.37794952139387	82.37794952139387	82.37794952139387	82.37794952139387	-250.56307817749808	11.862948925456848	-26.66	95.63722437404958	82.3779881596632	82.3779881596632	95.63722437404958						79.9	188. ammonia51: NH3 ammonia-species (aq)	-26.66	M0	44.26513885123225	61.38916735883802	78.51319586644381	95.63722437404958	-0.13864135998758145	112.76125288165537	129.88528138926114	147.0093098968669	95.63722437404954	112.76125288165531	147.0093098968669	129.88528138926108	61.48076735883798	78.60479586644375	95.72882437404954	112.85285288165531	129.97688138926108	95.63981160132046	104.55642082919061	102.77159805513523	93.20819955324043	104.6525809499352	102.86684615173091	93.29979955324043	93.20819955324043	93.20819955324043	76.08417104563466	76.08417104563466	76.08417104563466	76.08417104563466	93.29979955324043	93.29979955324043	76.17577104563466	76.17577104563466	76.17577104563466	76.17577104563466	82.3779881596632	82.3779881596632	82.47323625625889	82.47323625625889	53.439680714076104	28.93826880731777	46.75150859143293	64.56474837554805	82.3779881596632	100.19122794377836	118.00446772789351	135.81770751200867	29.033516903913448	46.846756688028606	64.65999647214375	82.47323625625889	100.28647604037404	118.0997158244892	135.91295560860434	62.97205205807515	68.21689965309893	73.46174724812278	76.08417104563466	78.70659484314655	82.3779881596632	83.95144243817035	89.19629003319419	94.44113762821796	104.93083281826557	115.4205280083132	63.056051856834166	68.30393953235435	73.55182720787457	76.17577104563466	78.79971488339474	82.47323625625889	84.04760255891495	89.29549023443518	94.54337790995534	105.03915326099573	82.3779881596632	82.3779881596632	82.3779881596632	82.3779881596632	82.3779881596632	82.47323625625889	82.47323625625889	82.47323625625889	82.47323625625889	82.47323625625889	82.3779881596632	82.3779881596632	82.3779881596632	82.3779881596632	82.3779881596632	82.47323625625889	82.47323625625889	82.47323625625889	82.47323625625889	82.47323625625889	76.17577104563466	100.28647604037403	100.28647604037403	82.47323625625889	82.47323625625889	82.47323625625889	82.47323625625889	76.17577104563466	76.17577104563466	78.60479586644375	78.60479586644375	95.72882437404954	98.50104061101024		0.5311610910527583	0	97.96987951995749			92.50126341769331	0.08889646922521267	11.337937164717557	86.48197306360585	98.50104061101024								0.001									-26.66
189. ammonia52: NH4+ ammonium -species (aq)	ammonia52: NH4+ ammonium -species (aq)	NH4+ ammonium -species (aq)	NH4 +	218	189	NH4+ ammonium -species (aq)	230				0	4	1	0	0	0	0	1		0	0	8	18.009999999999998		-18.97	-79.31	-79.37048			-79.37	-	-	-79.46	-	-19	-79.49600000000001	-	-	-	-	-79.39786082499998		-79.31	-		-133.26	-133.26	-132.51	-31.67	-132.50728	-133.26	-	-	-	-	-	-132.51	-	-	-	-	-	-	-	-	113.4	-	-	-	-	0.001	-17.813239784115144	-79.46	-79.46	M0	0				ammonia52: NH4+ ammonium -species (aq)	-132.51	A->T		70.37839513476004	70.37839513476004		82.79672654216309				82.7967265421631	82.8862465421631	-0.8096889262641842	62.52006863711726		5.999777193316916	10.243463513228043									70.37839513476004	70.37839513476004		70.37839513476004	-0.13167554273164228		-77.32483313768236	-71.38956459763759	-47.638578218817386	-23.887591839997206	-0.13660546117698402	23.614380917643203	47.36536729646339	71.1163536752836	-77.32483313768236	88.93207151405903	88.19163491887518	88.19163491887518	88.19163491887518	70.37839513476004	70.37839513476004	70.37839513476004	70.37839513476004	-262.56263256413195	-0.13660546117698402	-79.46	82.79327690580193	70.37828565966359	70.37828565966359	82.79327690580193						79.9	189. ammonia52: NH4+ ammonium -species (aq)	-79.46	M0	14.297162875378818	37.12920088551985	59.961238895660884	82.79327690580193	-0.1499503611285603	105.62531491594298	128.457352926084	151.28939093622506	82.79327690580185	105.6253149159429	151.28939093622506	128.4573529260839	37.21873487151427	60.050772881655305	82.88281089179632	105.71484890193737	128.54688691207838	82.79672654216309	93.69330673637926	91.5123172928994	79.55457714472304	93.7874824358732	91.60556464403068	79.64409714472303	79.55457714472304	79.55457714472304	62.43054863711727	62.5432294636437	62.5432294636437	62.4803761241035	79.64409714472303	79.64409714472303	62.52006863711726	62.63274946364369	62.63274946364369	62.569896124103494	70.37828565966359	70.37828565966359	70.47151815337482	70.47151815337482	71.25306861155704	-0.8746734767970032	22.8763129020232	46.62729928084338	70.37828565966359	94.12927203848378	117.88025841730396	141.6312447961242	-0.7814409830857869	22.969545395734418	46.7205317745546	70.47151815337482	94.222504532195	117.97349091101522	141.7244772898354	46.213382610047276	52.74637822373363	59.277976515585195	62.5432294636437	65.8081064386285	70.37828565966359	72.33669694589005	78.86367699039643	85.38897552517408	98.43424387764958	111.47193362752878	46.2951682481489	52.83125760659461	59.36594964320551	62.63274946364369	65.89917331100817	70.47151815337482	72.4308575630291	78.96093135229479	85.4893236318318	98.54077947382599	71.11872225484746	70.46850867191432	70.37828565966359	70.31151611603477	70.25858402697509	71.21195474855867	70.56174116562553	70.47151815337482	70.404748609746	70.3518165206863	70.37828565966359	70.37828565966359	70.37828565966359	70.37828565966359	70.37828565966359	70.47151815337482	70.47151815337482	70.47151815337482	70.47151815337482	70.47151815337482	62.56990924941317	88.16507116222151	88.16507116222151	70.35183137810637	70.40476255285456	70.47153094315345	71.21195474855867	62.56990924941317	62.56990924941317	60.050772881655305	60.050772881655305	82.88281089179632	86.50148622437638		0.5311610910527583	-0.1770536970175861	85.79327143630604			92.50126341769331	11.249040695492344	11.337937164717557	86.48197306360585	86.50148622437638								0.001									-79.46
190. ammonia53: ammonia-blend	ammonia53: ammonia-blend	ammonia-reactant		219	190	ammonia-reactant	231				0	?	1	0	0	0	0	?							-	-				-	-	-	-	-	-		-	-	-	-	-		-	-		-	-	-	-		-	-	-	-	-		-	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-	-		0				ammonia53: ammonia-reactant	-	A->T																	70.35393544103215						70.35393544103215		70.35393544103215		70.35393544103215	-0.15613523645953364		-77.3248331390628	-71.38957943279408	-47.63874097120628	-23.889376820426328	-0.15611862194751325	23.408267449305654	45.708339808713035	65.07582133523009	-77.3248331390628	88.90580189644936	88.17212175810465	88.17212175810465	88.17212175810465	70.35888197398951	70.35888197398951	70.35888197398951	70.35888197398951	-262.58214572490243	-0.15611862194751325	-79.4600000013935	82.77938093310678	70.35877366015943	70.35877366015943	82.77938093310678		80.2		-1.0405105462923234			190. ammonia53: ammonia-reactant	-		14.297148940424973	37.12906153950624	59.95984578787786	82.77938093310678	-0.15010314588019827	105.4897407778761	127.3516114227972	146.60343416402256	82.7793809331067	105.48974077787602	146.60343416402256	127.35161142279712	37.21859564158287	60.04938093410764	82.8689264631086	105.57938467663261	127.44188866343275	82.78282574786174	93.6625150326045	91.48604939312413	79.54454534625503	93.75671521892329	91.57931782451026	79.63407374304387	79.54454534625503	79.54454534625503	62.42051683864926	62.53273213440265	62.53273213440265	62.47014106441066	79.63407374304387	79.63407374304387	62.5100452354381	62.622260920025084	62.622260920025084	62.559669630981986	70.35877366015943	70.35877366015943	70.45202195013995	70.45202195013995	71.2286237520993	-0.8746883110671426	22.87615015935787	46.625514407022166	70.35877366015943	93.9231703866777	116.22330313240755	135.59084761702564	-0.781455805299343	22.969382785334595	46.718748350876055	70.45202195013995	94.01656362126464	116.31751797993161	135.68591938033782	46.21051166005315	52.74155288111388	59.26987306757664	62.53273213440265	65.79451203269495	70.35877366015943	72.31392201334747	78.82559380229652	85.32546818381634	98.26015265138709	111.01306324312671	46.29229985980946	52.82643646351001	59.35785306805242	62.622260920025084	65.8855901290464	70.45202195013995	72.40810090910152	78.92287781740859	85.42586413184094	98.36680925234855	71.09245419846846	70.44827638452237	70.35877366015943	70.29252066698159	70.23998837844148	71.18570792903824	70.5415252552498	70.45202195013995	70.38576854037886	70.33323592935145	70.35877366015943	70.35877366015943	70.35877366015943	70.35877366015943	70.35877366015943	70.45202195013995	70.45202195013995	70.45202195013995	70.45202195013995	70.45202195013995	62.559682702256936	88.14649045994143	88.14649045994143	70.33325067582629	70.38578237713973	70.45203463972533	71.18570792903824	62.559682702256936	62.559682702256936	60.04938093410764	60.04938093410764	65.74489795550282												86.48197306360585								0.001									-
191. ammonia54	ammonia54			220	191		232																0																																																					0				ammonia54																													0	0		0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0												191. ammonia54																																											0
192. ammonia61: NH4+ ammonium -species (aq)	ammonia61: NH4+ ammonium -species (aq)	NH4+ ammonium -species (aq)	NH4 +	221	192	NH4+ ammonium -species (aq)	233				0	4	1	0	0	0	0	1		0	0	8	18.009999999999998		-18.97	-79.31	-79.37048			-79.37	-	-	-79.46	-	-19	-79.49600000000001	-	-	-	-	-79.39786082499998		-79.31	-		-133.26	-133.26	-132.51	-31.67	-132.50728	-133.26	-	-	-	-	-	-132.51	-	-	-	-	-	-	-	-	113.4	-	-	-	-	0.001	-17.813239784115144	-79.39786082499998	-79.39786082499998	C	0				ammonia61: NH4+ ammonium -species (aq)	-133.26	C		70.4732214474424	70.4732214474424	70.47322144744241	82.8588657171631	82.8588657171631		-100	82.85886571716313	82.85886571716313	-0.8096889262641842	62.49268781211728												70.4732214474424	70.4732214474424		70.4732214474424	-0.03684923004928464		-77.23000682499999	-71.29473828495522	-47.543751906135014	-23.792765527314835	-0.041779148494626384	23.70920723032556	47.46019360914575	71.21117998796599	-77.23000682499999	89.0268978267414	88.28646123155755	88.28646123155755	88.28646123155755	70.4732214474424	70.4732214474424	70.4732214474424	70.4732214474424	-262.4678062514496	-0.041779148494626384	-79.39786082499998	82.85541608080194	70.4732214474424	70.4732214474424	82.85541608080194		80.2		-1.0711827793271014		79.9	192. ammonia61: NH4+ ammonium -species (aq)	-79.39786082499998	C	14.359302050378831	37.19134006051986	60.0233780706609	82.85541608080194	-0.14944339451852162	105.68745409094299	128.519492101084	151.35153011122506	82.85541608080186	105.68745409094291	151.35153011122506	128.51949210108393	37.19135404651429	60.023392056655325	82.85543006679634	105.68746807693739	128.5195060870784	82.8588657171631	93.79644167735276	91.6072530806782	79.61671631972305	93.79645675970768	91.60726793809827	79.61671631972305	79.61671631972305	79.61671631972305	62.49268781211728	62.60536863864371	62.60536863864371	62.54251529910351	79.61671631972305	79.61671631972305	62.49268781211728	62.60536863864371	62.60536863864371	62.54251529910351	70.4732214474424	70.4732214474424	70.47322144744241	70.47322144744241	71.25295913646059	-0.7797376890181944	22.97124868980201	46.72223506862219	70.4732214474424	94.22420782626259	117.97519420508277	141.72618058390302	-0.7797376890181908	22.971248689802014	46.7222350686222	70.47322144744241	94.2242078262626	117.97519420508279	141.72618058390302	46.207195508424775	52.767521632760136	59.326450435260696	62.60536863864371	65.88391086895302	70.4732214474424	72.43983188686356	78.99414244201895	85.54677148744558	98.64670086121912	111.73905163239633	46.207195508424775	52.76752163276014	59.326450435260696	62.60536863864371	65.88391086895302	70.47322144744241	72.43983188686357	78.99414244201895	85.54677148744558	98.64670086121912	71.21365804262626	70.56344445969313	70.4732214474424	70.40645190381358	70.3535198147539	71.21365804262626	70.56344445969313	70.47322144744241	70.40645190381359	70.3535198147539	70.4732214474424	70.4732214474424	70.4732214474424	70.4732214474424	70.4732214474424	70.47322144744241	70.47322144744241	70.47322144744241	70.47322144744241	70.47322144744241	62.54252842441319	88.1667744562891	88.1667744562891	70.35353467217396	70.40646584692216	70.47323423722105	71.21365804262626	62.54252842441319	62.54252842441319	60.023392056655325	60.023392056655325	82.85543006679634	86.59631253705875		0.5311610910527583	-0.1770536970175861	85.88809774898841							86.59631253705875								0.001									-79.39786082499998
193. ammonia62: NH4+ ammonium -species (aq)	ammonia62: NH4+ ammonium -species (aq)	NH4+ ammonium -species (aq)	NH4 +	222	193	NH4+ ammonium -species (aq)	234				0	4	1	0	0	0	0	1		0	0	8	18.009999999999998	-81.9	-18.97	-79.31	-79.37048			-79.37	-	-	-79.46	-	-19	-79.49600000000001	-	-	-	-	-79.39786082499998		-79.31	-		-133.26	-133.26	-132.51	-31.67	-132.50728	-133.26	-	-	-	-	-	-132.51	-	-	-	-	-	-	-	-	113.4	-	-	-	-	0.001	-17.813239784115144	-81.9	-81.9	E	0				ammonia62: NH4+ ammonium -species (aq)	-133.26	E<C		67.87037568146468																						67.87037568146468	67.87037568146468		67.87037568146468	-2.6396949960270035		-79.83285259097771	-73.89758405093293	-50.14659767211273	-26.395611293292546	-2.6446249144723453	21.10636146434784	44.85734784316806	68.60833422198824	-79.83285259097771	86.42405206076369	85.68361546557983	85.68361546557983	85.68361546557983	67.87037568146468	67.87037568146468	67.87037568146468	67.87037568146468	-265.0706520174273	-2.6446249144723453	-81.9	80.35327690580192			80.35327690580192							193. ammonia62: NH4+ ammonium -species (aq)	-81.9	E	11.857162875378807	34.68920088551984	57.52123889566087	80.35327690580192	-0.15535024463247385	103.18531491594297	126.01735292608399	148.84939093622503			148.84939093622503																														67.87037568146468															43.91486173129496	50.39126569648225	56.86627233983474	60.103229463643686	63.33981061437893	67.87037568146468	69.81180947314142	76.28219786914872	82.75090475542729	95.68298981090463	108.60749626378569
194. ammonia63	ammonia63			223	194		235																0																																																					0				ammonia63																													0	0		0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0												194. ammonia63																																											0
195. ammonia71: NH3 eq,buff	ammonia71: NH3 eq,buff	NH3 eq,buff		224	195	NH3 eq,buff	236				0	3	1	0	0	0	0	0		0	0	8	17.009999999999998		-9.58	-	-40.08272			-	-	-	-	-	-		-	-	-	-	-		-	-		-	-	-	-31.67	-132.50728	-	-	-	-	-		-	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-40.08272	-40.08272	W	0				ammonia71: NH3 eq,buff	-132.51	-		70.51675009828469	70.51675009828469	-54.176037865617744	82.21709160132045	-40.08272		-100	82.21709160132045	-40.08272	0	-57.206748507605774												70.51675009828469	70.51675009828469		70.51675009828469	0.006679420793005875		-36.36268860640618	-54.17592839052133	-54.17592839052133	-54.17592839052133	-54.17592839052133	-54.17592839052133	-54.17592839052133	-54.17592839052133	-36.36268860640618	-36.36268860640618	-36.36268860640618	-36.36268860640618	-36.36268860640618	-54.17592839052133	-54.17592839052133	-54.17592839052133	-54.17592839052133	-54.17592839052133	-54.17592839052133	-40.08272	-40.08272	-54.17603786561775	-54.17603786561775	-40.08272							195. ammonia71: NH3 eq,buff	-40.08272	W	-40.08272	-40.08272	-40.08272	-40.08272	-2.759280560258502	-40.08272	-40.08272	-40.08272	-40.08272	-40.08272	-40.08272	-40.08272	-40.08272	-40.08272	-40.08272	-40.08272	-40.08272	-40.08272	-35.432817601878256	-36.3627980815026	-40.08272	-35.432817601878256	-36.3627980815026	-40.08272	-40.08272	-40.08272	-57.20674850760578	-57.20674850760578	-57.20674850760578	-57.20674850760578	-40.08272	-40.08272	-57.206748507605774	-57.206748507605774	-57.206748507605774	-57.206748507605774	-54.17603786561775	-54.17603786561775	-54.176037865617744	-54.176037865617744	124.69278796390245	-54.17603786561775	-54.17603786561775	-54.17603786561775	-54.17603786561775	-54.17603786561775	-54.17603786561775	-54.17603786561775	-54.176037865617744	-54.176037865617744	-54.176037865617744	-54.176037865617744	-54.176037865617744	-54.176037865617744	-54.176037865617744	-63.520729011747505	-60.99513681009083	-58.469544608434134	-57.20674850760578	-55.94395240677743	-54.17603786561775	-53.41836020512075	-50.89276800346405	-48.36717580180737	-43.31599139849396	-38.26480699518059	-63.520729011747505	-60.99513681009082	-58.469544608434134	-57.206748507605774	-55.94395240677743	-54.176037865617744	-53.41836020512074	-50.89276800346404	-48.36717580180736	-43.31599139849396	-54.17603786561775	-54.17603786561775	-54.17603786561775	-54.17603786561775	-54.17603786561775	-54.176037865617744	-54.176037865617744	-54.176037865617744	-54.176037865617744	-54.176037865617744	-54.17603786561775	-54.17603786561775	-54.17603786561775	-54.17603786561775	-54.17603786561775	-54.176037865617744	-54.176037865617744	-54.176037865617744	-54.176037865617744	-54.176037865617744	-57.206748507605774	-36.3627980815026	-36.3627980815026	-54.176037865617744	-54.176037865617744	-54.176037865617744	-54.176037865617744	-57.206748507605774	-57.206748507605774	-40.08272	-40.08272	-40.08272	86.63984118790106		0.5311610910527583	0	86.1086800968483							86.5750044222508																	-40.08272
196. ammonia72	ammonia72			225	196		237																0																																																					0				ammonia72																													0	0		0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0												196. ammonia72																																											0
197. ammonia81: NH3 (g)	ammonia81: NH3 (g)	NH3 (g)	NH3	226	197	NH3 (g)	238				0	3	1	0	0	0	0	0		0	0	8	17.009999999999998		-3.96	-16.45	-16.568640000000002			-	-16.4	-	-16.49	-	-3.98	-16.65232	-	-	-16.40128	-	-16.407		-	-		-45.94	-45.94	-	-11.02	-46.10768	-45.94	-	-	-45.898480000000006	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-16.407	-16.407	C	0				ammonia81: NH3 (g)	-45.94	CM		91.66108871307591	91.66108871307591	91.66108871307593	105.89281160132046	105.89281160132046		-100	105.89281160132046	105.89281160132046	0	86.33717104563466												91.66108871307591	91.66108871307591		91.66108871307591	21.15101803558423		-15.218349991614959	-32.29363123520654	-14.480391451091386	3.3328483330237617	21.146088117138888	38.95932790125404	56.7725676853692	74.58580746948435	-15.218349991614959	109.47432849719107	109.47432849719107	109.47432849719107	109.47432849719107	91.66108871307591	91.66108871307591	91.66108871307591	91.66108871307591	-241.27993898581605	21.146088117138888	-16.407	105.89022437404958	91.66108871307591	91.66108871307591	105.89022437404958							197. ammonia81: NH3 (g)	-16.407	C	54.51813885123225	71.64216735883802	88.76619586644381	105.89022437404958	-0.13437629153292066	123.01425288165537	140.13828138926112	157.2623098968669	105.89022437404954	123.01425288165531	157.2623098968669	140.13828138926107	71.64216735883798	88.76619586644375	105.89022437404954	123.01425288165531	140.13828138926107	105.89281160132046	113.5970465209565	112.05469860854795	103.46119955324043	113.5970465209565	112.05469860854795	103.46119955324043	103.46119955324043	103.46119955324043	86.33717104563466	86.33717104563466	86.33717104563466	86.33717104563466	103.46119955324043	103.46119955324043	86.33717104563466	86.33717104563466	86.33717104563466	86.33717104563466	91.66108871307591	91.66108871307591	91.66108871307593	91.66108871307593	53.43971935234543	38.221369360730485	56.03460914484564	73.84784892896079	91.66108871307591	109.47432849719107	127.28756828130622	145.10080806542138	38.22136936073049	56.034609144845646	73.84784892896079	91.66108871307593	109.47432849719108	127.28756828130624	145.10080806542138	75.245675905132	79.68227396133305	84.11887201753414	86.33717104563466	88.55547007373518	91.66108871307591	92.99206812993623	97.42866618613733	101.86526424233837	110.73846035474048	119.61165646714264	75.245675905132	79.68227396133307	84.11887201753414	86.33717104563466	88.55547007373518	91.66108871307593	92.99206812993623	97.42866618613733	101.86526424233837	110.73846035474048	91.66108871307591	91.66108871307591	91.66108871307591	91.66108871307591	91.66108871307591	91.66108871307593	91.66108871307593	91.66108871307593	91.66108871307593	91.66108871307593	91.66108871307591	91.66108871307591	91.66108871307591	91.66108871307591	91.66108871307591	91.66108871307593	91.66108871307593	91.66108871307593	91.66108871307593	91.66108871307593	86.33717104563466	109.47432849719107	109.47432849719107	91.66108871307593	91.66108871307593	91.66108871307593	91.66108871307593	86.33717104563466	86.33717104563466	88.76619586644375	88.76619586644375	105.89022437404954	107.78417980269228		0.5311610910527583	0	107.25301871163953																								-16.407
198. ammonia82: NH3 (g)	ammonia82: NH3 (g)	NH3 (g)	NH3	227	198	NH3 (g)	239				0	3	1	0	0	0	0	0		0	0	8	17.009999999999998		-3.96	-16.45	-16.568640000000002			-	-16.4	-	-16.49	-	-3.98	-16.65232	-	-	-16.40128	-	-16.407		-	-		-45.94	-45.94	-	-11.02	-46.10768	-45.94	-	-	-45.898480000000006	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	-	0.001	-17.813239784115144	-16.45	-16.45	Z	0				ammonia82: NH3 (g)	-45.94	CM		91.61635804059563	91.61635804059563	91.61635804059563	105.84981160132045	105.84981160132045		-100	105.84981160132045	105.84981160132045	0	86.29417104563466												91.61635804059563	91.61635804059563		91.61635804059563	21.106287363103945		-15.263080664095254	-32.33836190768684	-14.525122123571684	3.288117660543449	21.101357444658603	38.91459722877376	56.72783701288891	74.54107679700407	-15.263080664095254	109.42959782471077	109.42959782471077	109.42959782471077	109.42959782471077	91.61635804059563	91.61635804059563	91.61635804059563	91.61635804059563	-241.32466965829633	21.101357444658603	-16.45	105.84722437404957	91.61635804059563	91.61635804059563	105.84722437404957							198. ammonia82: NH3 (g)	-16.45	Z	54.475138851232245	71.59916735883802	88.7231958664438	105.84722437404957	-0.13444723201398287	122.97125288165536	140.09528138926115	157.21930989686692	105.84722437404953	122.9712528816553	157.21930989686692	140.0952813892611	71.59916735883797	88.72319586644375	105.84722437404953	122.9712528816553	140.0952813892611	105.84981160132045	113.55188318035613	112.00996793606765	103.41819955324043	113.55188318035613	112.00996793606765	103.41819955324043	103.41819955324043	103.41819955324043	86.29417104563466	86.29417104563466	86.29417104563466	86.29417104563466	103.41819955324043	103.41819955324043	86.29417104563466	86.29417104563466	86.29417104563466	86.29417104563466	91.61635804059563	91.61635804059563	91.61635804059563	91.61635804059563	53.43971935234544	38.176638688250186	55.98987847236534	73.80311825648047	91.61635804059563	109.42959782471078	127.24283760882594	145.0560773929411	38.17663868825019	55.98987847236535	73.80311825648049	91.61635804059563	109.42959782471078	127.24283760882595	145.0560773929411	75.20628147279928	79.64143730193342	84.0765931310676	86.29417104563466	88.51174896020171	91.61635804059563	92.94690478933586	97.38206061847005	101.81721644760418	110.68752810587247	119.5578397641408	75.20628147279928	79.64143730193342	84.0765931310676	86.29417104563466	88.51174896020171	91.61635804059563	92.94690478933586	97.38206061847005	101.81721644760418	110.68752810587247	91.61635804059563	91.61635804059563	91.61635804059563	91.61635804059563	91.61635804059563	91.61635804059563	91.61635804059563	91.61635804059563	91.61635804059563	91.61635804059563	91.61635804059563	91.61635804059563	91.61635804059563	91.61635804059563	91.61635804059563	91.61635804059563	91.61635804059563	91.61635804059563	91.61635804059563	91.61635804059563	86.29417104563466	109.42959782471077	109.42959782471077	91.61635804059563	91.61635804059563	91.61635804059563	91.61635804059563	86.29417104563466	86.29417104563466	88.72319586644375	88.72319586644375	105.84722437404953	107.73944913021198		0.5311610910527583	0	107.20828803915923																								-16.45

&S2. The data sources for the standard chemical potentials and enthalpies of the Thermotable
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Cox, J.D. and G. Pilcher. 1970. 'Thermochemistry of Organic and Organometallic Compounds'. Academic Press, London and New York 1970.	Pc
Pourbaix, M. 1974. Atlas of electrochemical equilibria in aqueous solutions. Atlas d'équilibres électrochemiques. 2nd English ed. Imprint Houston, Tex.: National Association of Corrosion Engineers, 1974. sections 12.1 and 18.3.	Pou
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Thauer, R. K., K. Jungermann, and K. Decker. 1977. 'Energy conservation in chemotrophic anaerobic bacteria', Bacteriol Rev, 41: 100-80.	T
Robie, R.A., B.S. Hemingway, and J.R. Fisher. 1978. ' Thermodynamic properties of minerals and related substances at 298.15 K and 1 bar (105 pascals) pressure and at higher temperatures' Bulletin 1452, https://doi.org/10.3133/b1452	U
Wilhoit, R.C. 1969. 'Thermodynamic Properties of Biochemical Substances.' in H.D. Brown (ed.), Biochemical Microcalorimetry (Academic Press: New York).	Wc
Wagman, D. D., W. H. Evans, V. B. Parker, R. H. Schumm, I. Halow, S. M. Bailey, K. L. Churney, and R. L. Nutall. 1982. 'The NBS Tables of Chemical Thermodynamic Properties', J. Phys. Chem. Ref. Data, 11.	Z