species(
    label = 'S(658)(657)',
    structure = SMILES('O=C1COOC1[CH]CO'),
    E0 = (-238.842,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,3025,407.5,1350,352.5,2750,2950,3150,900,1000,1100,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (131.107,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4786.06,'J/mol'), sigma=(7.41867,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=747.57 K, Pc=26.6 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.652356,0.0562598,3.68745e-06,-4.70803e-08,2.19952e-11,-28590.2,34.4487], Tmin=(100,'K'), Tmax=(1003.91,'K')), NASAPolynomial(coeffs=[18.4665,0.0254302,-1.02378e-05,2.00439e-09,-1.48753e-13,-34190.2,-61.6403], Tmin=(1003.91,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-238.842,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(369.994,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs) + ring(Cyclopentane) + radical(CCJCOOH)"""),
)

species(
    label = 'H(3)(3)',
    structure = SMILES('[H]'),
    E0 = (211.792,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (1.00794,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1205.6,'J/mol'), sigma=(2.05,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,25472.7,-0.459566], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,25472.7,-0.459566], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.792,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""H""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'O=C1COOC1=CCO(5394)',
    structure = SMILES('O=C1COOC1=CCO'),
    E0 = (-296.796,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,3010,987.5,1337.5,450,1655,2750,2850,1437.5,1250,1305,750,350,2750,3150,900,1100,300,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (130.099,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.971629,0.054981,-1.68874e-05,-1.37752e-08,7.70062e-12,-35577.6,29.8724], Tmin=(100,'K'), Tmax=(1109.6,'K')), NASAPolynomial(coeffs=[14.5694,0.0289828,-1.28618e-05,2.50342e-09,-1.79611e-13,-40012.4,-43.5293], Tmin=(1109.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-296.796,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(349.208,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-Cds(Cds-O2d)O2s) + group(Cds-CdsCsH) + group(Cds-O2d(Cds-Cds)Cs) + ring(Cyclopentane)"""),
)

species(
    label = 'O=C1COOC1C=CO(5395)',
    structure = SMILES('O=C1COOC1C=CO'),
    E0 = (-361.575,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2950,3150,900,1000,1100,300,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (130.099,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.57905,0.0459775,5.6246e-05,-1.23125e-07,5.47816e-11,-43337.4,29.367], Tmin=(100,'K'), Tmax=(942.202,'K')), NASAPolynomial(coeffs=[27.1287,0.00727764,2.6431e-08,2.6513e-11,-1.64232e-14,-51625.7,-114.573], Tmin=(942.202,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-361.575,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(349.208,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + ring(Cyclopentane)"""),
)

species(
    label = 'OH(5)(5)',
    structure = SMILES('[OH]'),
    E0 = (28.372,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3287.46],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (17.0073,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(665.16,'J/mol'), sigma=(2.75,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.4858,0.00133397,-4.70043e-06,5.64379e-09,-2.06318e-12,3411.96,1.99788], Tmin=(100,'K'), Tmax=(1005.25,'K')), NASAPolynomial(coeffs=[2.88225,0.00103869,-2.35652e-07,1.40229e-11,6.34581e-16,3669.56,5.59053], Tmin=(1005.25,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(28.372,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""OH""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'C=CC1OOCC1=O(5396)',
    structure = SMILES('C=CC1OOCC1=O'),
    E0 = (-152.782,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2950,3150,900,1000,1100,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,300,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (114.099,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.62829,0.0300489,6.14676e-05,-1.03107e-07,4.13928e-11,-18270.2,25.743], Tmin=(100,'K'), Tmax=(976.751,'K')), NASAPolynomial(coeffs=[17.4748,0.0200623,-7.51894e-06,1.53199e-09,-1.20396e-13,-23985.1,-63.7426], Tmin=(976.751,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-152.782,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(328.422,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclopentane)"""),
)

species(
    label = '[CH2][CH]C1OOCC1=O(5401)',
    structure = SMILES('[CH2][CH]C1OOCC1=O'),
    E0 = (126.232,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2950,3150,900,1000,1100,3025,407.5,1350,352.5,3000,3100,440,815,1455,1000,300,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (114.099,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.43673,0.0369995,3.94613e-05,-7.92507e-08,3.27239e-11,15291.7,30.7162], Tmin=(100,'K'), Tmax=(985.965,'K')), NASAPolynomial(coeffs=[17.0239,0.0210595,-8.24257e-06,1.65693e-09,-1.27149e-13,9919.15,-55.9206], Tmin=(985.965,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(126.232,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(324.264,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + ring(Cyclopentane) + radical(RCCJ) + radical(CCJCOOH)"""),
)

species(
    label = '[O]C[CH]C1OOCC1=O(5402)',
    structure = SMILES('[O]C[CH]C1OOCC1=O'),
    E0 = (-13.1371,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2950,3150,900,1000,1100,3025,407.5,1350,352.5,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (130.099,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.969269,0.0539148,-9.29877e-06,-2.23052e-08,1.0633e-11,-1460.15,34.1795], Tmin=(100,'K'), Tmax=(1092.98,'K')), NASAPolynomial(coeffs=[14.7209,0.0303031,-1.35581e-05,2.65599e-09,-1.91592e-13,-6061.92,-40.6865], Tmin=(1092.98,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-13.1371,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(349.208,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs) + ring(Cyclopentane) + radical(CCOJ) + radical(CCJCOOH)"""),
)

species(
    label = 'O=C1COO[C]1[CH]CO(5403)',
    structure = SMILES('[O]C1COOC=1[CH]CO'),
    E0 = (-178.45,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,3025,407.5,1350,352.5,2750,2850,1437.5,1250,1305,750,350,2750,3150,900,1100,300,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (130.099,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0306032,0.0792522,-7.36283e-05,3.42336e-08,-6.26312e-12,-21309.7,32.3544], Tmin=(100,'K'), Tmax=(1327.11,'K')), NASAPolynomial(coeffs=[19.0687,0.0216858,-8.56252e-06,1.54818e-09,-1.05877e-13,-26379,-65.1937], Tmin=(1327.11,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-178.45,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + ring(12dioxolene) + radical(C=CCJCO) + radical(C=C(C)OJ)"""),
)

species(
    label = 'O=C1[CH]OOC1[CH]CO(5404)',
    structure = SMILES('O=C1[CH]OOC1[CH]CO'),
    E0 = (-100.357,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,3025,407.5,1350,352.5,2750,2850,1437.5,1250,1305,750,350,2750,3150,900,1100,300,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (130.099,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.628411,0.0592357,-1.26492e-05,-2.78701e-08,1.48452e-11,-11935.8,34.2924], Tmin=(100,'K'), Tmax=(1021.93,'K')), NASAPolynomial(coeffs=[17.7918,0.0248511,-1.03175e-05,2.01251e-09,-1.47615e-13,-17156.2,-57.2621], Tmin=(1021.93,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-100.357,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs) + ring(Cyclopentane) + radical(CCJCOOH) + radical(OCJC=O)"""),
)

species(
    label = 'O=C1COOC1[CH][CH]O(5405)',
    structure = SMILES('O=C1COOC1[CH][CH]O'),
    E0 = (-58.5443,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,3000,3050,390,425,1340,1360,335,370,2750,2950,3150,900,1000,1100,300,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (130.099,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.407677,0.0646997,-2.64181e-05,-1.6308e-08,1.15015e-11,-6899.4,34.8765], Tmin=(100,'K'), Tmax=(1019.95,'K')), NASAPolynomial(coeffs=[18.9768,0.0224248,-9.17296e-06,1.78552e-09,-1.31183e-13,-12276.3,-62.8651], Tmin=(1019.95,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-58.5443,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs) + ring(Cyclopentane) + radical(CCJCOOH) + radical(CCsJOH)"""),
)

species(
    label = '[O]C12COOC1C2CO(5392)',
    structure = SMILES('[O]C12COOC1C2CO'),
    E0 = (-138.563,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (131.107,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.211725,0.0714248,-4.42815e-05,7.39568e-09,1.56457e-12,-16519,26.9371], Tmin=(100,'K'), Tmax=(1165.96,'K')), NASAPolynomial(coeffs=[17.6707,0.0292599,-1.28471e-05,2.46462e-09,-1.74588e-13,-21795.5,-65.1417], Tmin=(1165.96,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-138.563,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(374.151,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + polycyclic(s2_3_5_ane) + radical(CC(C)2OJ)"""),
)

species(
    label = 'O=[C]COOC=CCO(5393)',
    structure = SMILES('O=[C]COOC=CCO'),
    E0 = (-180.852,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,1855,455,950,350,500,795,815,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,200,800],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (131.107,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.321793,0.0835576,-8.43029e-05,4.51823e-08,-9.94063e-12,-21621.1,35.0073], Tmin=(100,'K'), Tmax=(1081.94,'K')), NASAPolynomial(coeffs=[13.6403,0.0343187,-1.60388e-05,3.11986e-09,-2.21502e-13,-24503.1,-30.2958], Tmin=(1081.94,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-180.852,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(357.522,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(O2s-CsH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-OdCsH) + radical(CsCJ=O)"""),
)

species(
    label = 'S(267)(266)',
    structure = SMILES('[O]OCC(=O)C=CCO'),
    E0 = (-237.399,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([375,552.5,462.5,1710,3615,1277.5,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,492.5,1135,1000,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (131.107,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4811.12,'J/mol'), sigma=(7.4137,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=751.49 K, Pc=26.79 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.28937,0.0736371,-3.27793e-05,-1.08636e-07,1.33909e-10,-28469.7,30.4585], Tmin=(100,'K'), Tmax=(451.161,'K')), NASAPolynomial(coeffs=[7.60931,0.0439364,-2.15793e-05,4.18055e-09,-2.91539e-13,-29307.9,2.02865], Tmin=(451.161,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-237.399,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(361.68,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + radical(ROOJ)"""),
)

species(
    label = 'O=C1COO[C]1CCO(5397)',
    structure = SMILES('[O]C1COOC=1CCO'),
    E0 = (-295.367,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (131.107,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.228135,0.074827,-6.42557e-05,2.8299e-08,-4.98001e-12,-35381.9,34.2261], Tmin=(100,'K'), Tmax=(1363.13,'K')), NASAPolynomial(coeffs=[16.9954,0.0256247,-1.01128e-05,1.81926e-09,-1.23581e-13,-39953.1,-51.8604], Tmin=(1363.13,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-295.367,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(369.994,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + ring(12dioxolene) + radical(C=C(C)OJ)"""),
)

species(
    label = 'O=C1COOC1C[CH]O(5398)',
    structure = SMILES('O=C1COOC1C[CH]O'),
    E0 = (-258.959,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (131.107,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.391244,0.0625831,-1.0265e-05,-3.56723e-08,1.87352e-11,-31000.8,32.6298], Tmin=(100,'K'), Tmax=(1001.05,'K')), NASAPolynomial(coeffs=[19.6167,0.0238985,-9.44331e-06,1.83644e-09,-1.3612e-13,-36760.8,-69.686], Tmin=(1001.05,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-258.959,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(369.994,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs) + ring(Cyclopentane) + radical(CCsJOH)"""),
)

species(
    label = '[O]CCC1OOCC1=O(5399)',
    structure = SMILES('[O]CCC1OOCC1=O'),
    E0 = (-213.552,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (131.107,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.954953,0.051805,6.67265e-06,-4.11921e-08,1.7553e-11,-25561.7,31.9232], Tmin=(100,'K'), Tmax=(1053.17,'K')), NASAPolynomial(coeffs=[15.147,0.0321164,-1.40147e-05,2.74927e-09,-1.99942e-13,-30448.5,-46.2885], Tmin=(1053.17,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-213.552,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(374.151,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs) + ring(Cyclopentane) + radical(CCOJ)"""),
)

species(
    label = 'O=C1[CH]OOC1CCO(5400)',
    structure = SMILES('O=C1[CH]OOC1CCO'),
    E0 = (-300.772,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (131.107,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.610531,0.0571373,3.43459e-06,-4.71363e-08,2.20333e-11,-36037.2,32.0508], Tmin=(100,'K'), Tmax=(1003.88,'K')), NASAPolynomial(coeffs=[18.4323,0.0263233,-1.05868e-05,2.06314e-09,-1.52525e-13,-41640.9,-64.0864], Tmin=(1003.88,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-300.772,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(369.994,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs) + ring(Cyclopentane) + radical(OCJC=O)"""),
)

species(
    label = 'OCC1O[C]2COOC21(5406)',
    structure = SMILES('OCC1O[C]2COOC21'),
    E0 = (-137.871,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (131.107,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.2126,0.065406,-4.1882e-05,1.25579e-08,-1.53128e-12,-16486.7,22.534], Tmin=(100,'K'), Tmax=(1782.87,'K')), NASAPolynomial(coeffs=[14.4538,0.0356981,-1.68875e-05,3.21169e-09,-2.20704e-13,-21208.2,-49.0036], Tmin=(1782.87,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-137.871,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(374.151,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + polycyclic(s2_4_5_ane) + radical(C2CsJOCs)"""),
)

species(
    label = 'O=C1COO[CH]C1CO(5407)',
    structure = SMILES('O=C1COO[CH]C1CO'),
    E0 = (-269.953,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (131.107,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.136103,0.0729504,-4.58442e-05,9.78662e-09,1.31955e-13,-32318.9,27.6639], Tmin=(100,'K'), Tmax=(1339.71,'K')), NASAPolynomial(coeffs=[20.1091,0.0290221,-1.42446e-05,2.8125e-09,-1.99528e-13,-39079.9,-79.7953], Tmin=(1339.71,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-269.953,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(374.151,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs) + ring(Cyclohexanone) + radical(CCsJOOC)"""),
)

species(
    label = 'OCC=C[C]1COOO1(5387)',
    structure = SMILES('OC[CH]C=C1COOO1'),
    E0 = (-56.5059,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3010,987.5,1337.5,450,1655,3615,1277.5,1000,3025,407.5,1350,352.5,2750,2850,1437.5,1250,1305,750,350,2750,3150,900,1100,300,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (131.107,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.792972,0.0509142,2.21493e-05,-6.89752e-08,3.06609e-11,-6663.04,32.6141], Tmin=(100,'K'), Tmax=(976.761,'K')), NASAPolynomial(coeffs=[19.0405,0.0235577,-8.58531e-06,1.65304e-09,-1.24346e-13,-12487.4,-66.5578], Tmin=(976.761,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-56.5059,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(369.994,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(O2s-CsH) + group(O2s-OsOs) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + ring(Cyclopentane) + radical(C=CCJCO)"""),
)

species(
    label = 'OC[CH]C1OOCC=1O(5408)',
    structure = SMILES('OC[CH]C1OOCC=1O'),
    E0 = (-316.255,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3580,3650,1210,1345,900,1100,3025,407.5,1350,352.5,2750,2850,1437.5,1250,1305,750,350,2750,3150,900,1100,300,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (131.107,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.3047,0.0822401,-6.31829e-05,1.41706e-08,2.65008e-12,-37870.8,31.8312], Tmin=(100,'K'), Tmax=(1010.17,'K')), NASAPolynomial(coeffs=[21.42,0.020561,-7.74481e-06,1.44058e-09,-1.03501e-13,-43502,-79.3458], Tmin=(1010.17,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-316.255,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + ring(12dioxolene) + radical(C=CCJCO)"""),
)

species(
    label = 'C=C1OOOC1[CH]CO(5409)',
    structure = SMILES('C=C1OOOC1[CH]CO'),
    E0 = (19.5668,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2950,3100,1380,975,1025,1650,3025,407.5,1350,352.5,2750,2850,1437.5,1250,1305,750,350,2950,1000,300,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (131.107,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.857868,0.0485887,2.71468e-05,-7.52955e-08,3.33131e-11,2484.93,36.0514], Tmin=(100,'K'), Tmax=(970.828,'K')), NASAPolynomial(coeffs=[19.7387,0.0208251,-7.25507e-06,1.40925e-09,-1.08296e-13,-3538.72,-66.6212], Tmin=(970.828,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(19.5668,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(369.994,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(O2s-CsH) + group(O2s-OsOs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(Cyclopentane) + radical(CCJCOOH)"""),
)

species(
    label = 'OC[CH]C1OOC=C1O(5410)',
    structure = SMILES('OC[CH]C1OOC=C1O'),
    E0 = (-234.417,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3580,3650,1210,1345,900,1100,3025,407.5,1350,352.5,2750,2850,1437.5,1250,1305,750,350,2750,3150,900,1100,300,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (131.107,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.251629,0.0766801,-3.93165e-05,-1.89158e-08,1.67216e-11,-28025.4,35.8051], Tmin=(100,'K'), Tmax=(954.611,'K')), NASAPolynomial(coeffs=[24.5085,0.0134593,-3.65982e-06,6.57172e-10,-5.15247e-14,-34599.3,-92.1702], Tmin=(954.611,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-234.417,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(365.837,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + ring(12dioxolene) + radical(CCJCOOH)"""),
)

species(
    label = '[CH]CO(1201)',
    structure = SMILES('[CH]CO'),
    E0 = (199.812,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2850,1437.5,1250,1305,750,350,672.474,672.476,1599.06],'cm^-1')),
        HinderedRotor(inertia=(0.0117457,'amu*angstrom^2'), symmetry=1, barrier=(3.76919,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.163938,'amu*angstrom^2'), symmetry=1, barrier=(3.76926,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (44.0526,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.19328,0.0124332,1.16776e-05,-2.20764e-08,8.69638e-12,24065.5,12.6036], Tmin=(100,'K'), Tmax=(1011.99,'K')), NASAPolynomial(coeffs=[7.07858,0.00998526,-3.82812e-06,7.43225e-10,-5.48234e-14,22618.1,-9.45301], Tmin=(1011.99,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(199.812,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(199.547,'J/(mol*K)'), comment="""Thermo library: FFCM1(-) + radical(CCJ2_triplet)"""),
)

species(
    label = 'O=C1[CH]OOC1(5411)',
    structure = SMILES('[O]C1=COOC1'),
    E0 = (-71.1027,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2950,3150,900,1000,1100,300,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (87.0541,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.32711,0.0234274,2.59301e-05,-5.77687e-08,2.58632e-11,-8479.15,19.0664], Tmin=(100,'K'), Tmax=(935.114,'K')), NASAPolynomial(coeffs=[14.3722,0.00594212,-6.22261e-07,8.70922e-11,-1.10641e-14,-12220.1,-46.1937], Tmin=(935.114,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-71.1027,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(207.862,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + ring(12dioxolene) + radical(C=C(C)OJ)"""),
)

species(
    label = 'CH2OH(22)(23)',
    structure = SMILES('[CH2]O'),
    E0 = (-28.7184,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,3003.59,4000],'cm^-1')),
        HinderedRotor(inertia=(0.057913,'amu*angstrom^2'), symmetry=1, barrier=(25.9304,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (31.0339,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3467.15,'J/mol'), sigma=(3.69,'angstroms'), dipoleMoment=(1.7,'De'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.47834,-0.0013507,2.78485e-05,-3.64869e-08,1.47907e-11,-3500.73,3.30913], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[5.09314,0.00594761,-2.06497e-06,3.23008e-10,-1.88126e-14,-4034.1,-1.84691], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-28.7184,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(103.931,'J/(mol*K)'), label="""CH2OH""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = '[CH]C1OOCC1=O(5412)',
    structure = SMILES('[CH]C1OOCC1=O'),
    E0 = (192.566,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2950,3150,900,1000,1100,300,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (100.073,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.04884,0.0215627,6.34784e-05,-1.03394e-07,4.19972e-11,23249.9,23.1864], Tmin=(100,'K'), Tmax=(962.523,'K')), NASAPolynomial(coeffs=[17.4884,0.0109496,-3.4339e-06,7.52119e-10,-6.58013e-14,17797.2,-63.5964], Tmin=(962.523,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(192.566,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(253.591,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + ring(Cyclopentane) + radical(CCJ2_triplet)"""),
)

species(
    label = 'O=C1COOC1[C]CO(5413)',
    structure = SMILES('O=C1COOC1[C]CO'),
    E0 = (8.95798,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2850,1437.5,1250,1305,750,350,2750,2950,3150,900,1000,1100,300,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (130.099,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.583343,0.0572021,3.03849e-07,-4.67239e-08,2.28248e-11,1216.36,32.2961], Tmin=(100,'K'), Tmax=(991.269,'K')), NASAPolynomial(coeffs=[19.9697,0.0208818,-8.15176e-06,1.61252e-09,-1.22038e-13,-4686.03,-71.4474], Tmin=(991.269,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(8.95798,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(345.051,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs) + ring(Cyclopentane) + radical(CCJ2_triplet)"""),
)

species(
    label = 'Ne',
    structure = SMILES('[Ne]'),
    E0 = (-6.19738,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (20.1797,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1235.53,'J/mol'), sigma=(3.758e-10,'m'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases!"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,3.35532], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,3.35532], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-6.19738,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""Ne""", comment="""Thermo library: primaryThermoLibrary"""),
)

species(
    label = 'N2',
    structure = SMILES('N#N'),
    E0 = (-8.69489,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0135,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(810.913,'J/mol'), sigma=(3.621,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(1.76,'angstroms^3'), rotrelaxcollnum=4.0, comment="""PrimaryTransportLibrary"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.61263,-0.00100893,2.49898e-06,-1.43376e-09,2.58636e-13,-1051.1,2.6527], Tmin=(100,'K'), Tmax=(1817.04,'K')), NASAPolynomial(coeffs=[2.9759,0.00164141,-7.19722e-07,1.25378e-10,-7.91526e-15,-1025.84,5.53757], Tmin=(1817.04,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-8.69489,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""N2""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'Ar(8)',
    structure = SMILES('[Ar]'),
    E0 = (-6.19426,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (39.348,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1134.93,'J/mol'), sigma=(3.33,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,-745,4.3663], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,-745,4.3663], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-6.19426,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""Ar""", comment="""Thermo library: BurkeH2O2"""),
)

transitionState(
    label = 'TS1',
    E0 = (-75.5495,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (-143.013,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (-124.41,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (154.708,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (198.655,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (33.3417,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (114.397,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (153.248,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (-136.674,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (-162.86,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (-219.408,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (-106.531,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (-130.058,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (-133.28,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (-192.347,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (-113.495,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (-116.092,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (164.318,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (-188.408,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (278.556,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (-106.569,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (128.709,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (163.847,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (220.75,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction26',
    reactants = ['H(3)(3)', 'O=C1COOC1=CCO(5394)'],
    products = ['S(658)(657)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(87.5179,'m^3/(mol*s)'), n=1.66467, Ea=(9.4546,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-OneDe_Cds;HJ] for rate rule [Cds-COOs_Cds;HJ]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction27',
    reactants = ['H(3)(3)', 'O=C1COOC1C=CO(5395)'],
    products = ['S(658)(657)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(2.182e+10,'cm^3/(mol*s)'), n=0.859, Ea=(6.76971,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 2821 used for Cds-OsH_Cds-CsH;HJ
Exact match found for rate rule [Cds-OsH_Cds-CsH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction28',
    reactants = ['OH(5)(5)', 'C=CC1OOCC1=O(5396)'],
    products = ['S(658)(657)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(320000,'cm^3/(mol*s)'), n=2.03, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Cds-HH_Cds-CsH;OJ_pri] for rate rule [Cds-HH_Cds-Cs\O2s/H;OJ_pri]
Euclidian distance = 1.0
family: R_Addition_MultipleBond
Ea raised from -14.6 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction33',
    reactants = ['OH(5)(5)', '[CH2][CH]C1OOCC1=O(5401)'],
    products = ['S(658)(657)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(3.05166e+07,'m^3/(mol*s)'), n=0.045, Ea=(0.1046,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O_pri_rad;Y_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction34',
    reactants = ['H(3)(3)', '[O]C[CH]C1OOCC1=O(5402)'],
    products = ['S(658)(657)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(5.21063e+06,'m^3/(mol*s)'), n=0.156446, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;O_rad/NonDe] + [H_rad;O_sec_rad] for rate rule [H_rad;O_rad/NonDe]
Euclidian distance = 1.0
family: R_Recombination
Ea raised from -0.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction35',
    reactants = ['H(3)(3)', 'O=C1COO[C]1[CH]CO(5403)'],
    products = ['S(658)(657)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(4.34601e+06,'m^3/(mol*s)'), n=0.278532, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -1.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction36',
    reactants = ['H(3)(3)', 'O=C1[CH]OOC1[CH]CO(5404)'],
    products = ['S(658)(657)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(1.59671e+07,'m^3/(mol*s)'), n=0.0113737, Ea=(2.96199,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/OneDe;H_rad] for rate rule [C_rad/H/OneDeO;H_rad]
Euclidian distance = 1.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction37',
    reactants = ['H(3)(3)', 'O=C1COOC1[CH][CH]O(5405)'],
    products = ['S(658)(657)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(4.34601e+06,'m^3/(mol*s)'), n=0.278532, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -1.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction24',
    reactants = ['S(658)(657)'],
    products = ['[O]C12COOC1C2CO(5392)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(6.44049e+09,'s^-1'), n=0.679905, Ea=(102.168,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S;multiplebond_intra;radadd_intra_csHNd] for rate rule [R4_S_CO;carbonylbond_intra_Nd;radadd_intra_csHNd]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction25',
    reactants = ['O=[C]COOC=CCO(5393)'],
    products = ['S(658)(657)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(1.72e+06,'s^-1'), n=1.2, Ea=(17.9912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra] for rate rule [R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra_CO]
Euclidian distance = 1.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['S(267)(266)'],
    products = ['S(658)(657)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(1.72e+06,'s^-1'), n=1.2, Ea=(17.9912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra] for rate rule [R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction29',
    reactants = ['S(658)(657)'],
    products = ['O=C1COO[C]1CCO(5397)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(1557.48,'s^-1'), n=2.79033, Ea=(132.312,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;C_rad_out_H/NonDeC;Cs_H_out] for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_OOH]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction30',
    reactants = ['S(658)(657)'],
    products = ['O=C1COOC1C[CH]O(5398)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(5.4e-20,'s^-1'), n=9.13, Ea=(108.784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 341 used for R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeO
Exact match found for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeO]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction31',
    reactants = ['S(658)(657)'],
    products = ['[O]CCC1OOCC1=O(5399)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(5.71,'s^-1'), n=3.021, Ea=(105.562,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 319 used for R3H_SS_Cs;C_rad_out_H/NonDeC;O_H_out
Exact match found for rate rule [R3H_SS_Cs;C_rad_out_H/NonDeC;O_H_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction32',
    reactants = ['S(658)(657)'],
    products = ['O=C1[CH]OOC1CCO(5400)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(0.00266241,'s^-1'), n=4.0075, Ea=(46.4947,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_SSS;C_rad_out_H/NonDeC;Cs_H_out] for rate rule [R4H_SSS;C_rad_out_H/NonDeC;Cs_H_out_OOH/H]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction38',
    reactants = ['S(658)(657)'],
    products = ['OCC1O[C]2COOC21(5406)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(4.7342e+08,'s^-1'), n=0.920995, Ea=(125.348,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S;multiplebond_intra;radadd_intra_csHCs] for rate rule [R4_S_CO;carbonyl_intra_Nd;radadd_intra_csHCs]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction39',
    reactants = ['S(658)(657)'],
    products = ['O=C1COO[CH]C1CO(5407)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(8.889e+11,'s^-1'), n=0.232, Ea=(122.75,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HR!H)CJ;CsJ;CO] for rate rule [cCs(-HR!H)CJ;CsJ-CsH;CO]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction40',
    reactants = ['OCC=C[C]1COOO1(5387)'],
    products = ['S(658)(657)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(3472.84,'s^-1'), n=2.78, Ea=(220.824,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_ROR;R1_doublebond;R2_doublebond;R_O_R] + [R_ROR;R1_doublebond;R2_doublebond_Cs;R_O] for rate rule [R_ROR;R1_doublebond;R2_doublebond_Cs;R_O_R]
Euclidian distance = 1.0
family: ketoenol"""),
)

reaction(
    label = 'reaction41',
    reactants = ['OC[CH]C1OOCC=1O(5408)'],
    products = ['S(658)(657)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(1713.16,'s^-1'), n=2.9, Ea=(127.847,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R_ROR;R1_doublebond;R2_doublebond_Cs;R_O_H]
Euclidian distance = 0
family: ketoenol"""),
)

reaction(
    label = 'reaction42',
    reactants = ['C=C1OOOC1[CH]CO(5409)'],
    products = ['S(658)(657)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(37989.5,'s^-1'), n=2.515, Ea=(258.99,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_ROR;R1_doublebond_CH2;R2_doublebond;R_O_R] + [R_ROR;R1_doublebond_CH2;R2_doublebond_Cs;R_O] for rate rule [R_ROR;R1_doublebond_CH2;R2_doublebond_Cs;R_O_R]
Euclidian distance = 1.0
family: ketoenol"""),
)

reaction(
    label = 'reaction43',
    reactants = ['OC[CH]C1OOC=C1O(5410)'],
    products = ['S(658)(657)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(1713.16,'s^-1'), n=2.9, Ea=(127.847,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_ROR;R1_doublebond;R2_doublebond_Cs;R_O_H] for rate rule [R_ROR;R1_doublebond_CHR;R2_doublebond_Cs;R_O_H]
Euclidian distance = 1.0
family: ketoenol"""),
)

reaction(
    label = 'reaction44',
    reactants = ['[CH]CO(1201)', 'O=C1[CH]OOC1(5411)'],
    products = ['S(658)(657)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(2.23625e+06,'m^3/(mol*s)'), n=0.36814, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H/OneDeO;Birad]
Euclidian distance = 4.0
family: Birad_R_Recombination
Ea raised from -1.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction45',
    reactants = ['CH2OH(22)(23)', '[CH]C1OOCC1=O(5412)'],
    products = ['S(658)(657)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(2.23625e+06,'m^3/(mol*s)'), n=0.36814, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H2/O;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -1.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction46',
    reactants = ['H(3)(3)', 'O=C1COOC1[C]CO(5413)'],
    products = ['S(658)(657)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Birad]
Euclidian distance = 0
family: Birad_R_Recombination"""),
)

network(
    label = '364',
    isomers = [
        'S(658)(657)',
    ],
    reactants = [
    ],
    bathGas = {
        'Ne': 0.333333,
        'N2': 0.333333,
        'Ar(8)': 0.333333,
    },
)

pressureDependence(
    label = '364',
    Tmin = (300,'K'),
    Tmax = (2000,'K'),
    Tcount = 8,
    Tlist = ([302.47,323.145,369.86,455.987,609.649,885.262,1353.64,1896.74],'K'),
    Pmin = (0.01,'bar'),
    Pmax = (100,'bar'),
    Pcount = 5,
    Plist = ([0.0125282,0.0667467,1,14.982,79.8202],'bar'),
    maximumGrainSize = (0.5,'kcal/mol'),
    minimumGrainCount = 250,
    method = 'modified strong collision',
    interpolationModel = ('Chebyshev', 6, 4),
    activeKRotor = True,
    activeJRotor = True,
    rmgmode = True,
)

