species(
    label = 'S(580)(579)',
    structure = SMILES('[O]OC1[CH]C=C(O)CC=C1'),
    E0 = (-3.36385,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,3615,1277.5,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (140.137,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(5026.59,'J/mol'), sigma=(7.96287,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=785.14 K, Pc=22.59 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.317466,0.0100524,0.000260478,-4.03212e-07,1.72635e-10,-205.412,35.2017], Tmin=(100,'K'), Tmax=(905.894,'K')), NASAPolynomial(coeffs=[52.7539,-0.0355289,2.80471e-05,-5.56725e-09,3.63201e-13,-17335.9,-254.705], Tmin=(905.894,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-3.36385,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(C=CCJC(O)C=C) + radical(ROOJ)"""),
)

species(
    label = 'S(641)(640)',
    structure = SMILES('[O]OC1[CH]C=CC(O)C=C1'),
    E0 = (33.3615,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,3615,1277.5,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (140.137,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4957.58,'J/mol'), sigma=(7.88099,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=774.36 K, Pc=22.98 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.630195,0.00822124,0.000248731,-3.77019e-07,1.59294e-10,4195.43,35.711], Tmin=(100,'K'), Tmax=(911.123,'K')), NASAPolynomial(coeffs=[47.5258,-0.0259167,2.21891e-05,-4.37619e-09,2.79603e-13,-11478.7,-225.288], Tmin=(911.123,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(33.3615,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(ROOJ) + radical(C=CCJC(O)C=C)"""),
)

species(
    label = 'O2(2)(2)',
    structure = SMILES('[O][O]'),
    E0 = (-8.62178,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1483.7],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (31.9988,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(887.157,'J/mol'), sigma=(3.467,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""PrimaryTransportLibrary"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.53764,-0.00122828,5.36759e-06,-4.93128e-09,1.45955e-12,-1037.99,4.6718], Tmin=(100,'K'), Tmax=(1087.71,'K')), NASAPolynomial(coeffs=[3.16427,0.00169454,-8.00335e-07,1.5903e-10,-1.14891e-14,-1048.45,6.08303], Tmin=(1087.71,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-8.62178,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""O2""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'C7H8O(577)(576)',
    structure = SMILES('OC1=CC=CC=CC1'),
    E0 = (-49.0552,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4422.05,'J/mol'), sigma=(6.98257,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=690.71 K, Pc=29.47 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0197325,0.0657262,2.11819e-06,-6.91657e-08,3.67752e-11,-5734.28,21.4668], Tmin=(100,'K'), Tmax=(928.727,'K')), NASAPolynomial(coeffs=[26.7308,0.00877491,5.71258e-10,-9.75801e-11,1.35889e-16,-13215.7,-119.138], Tmin=(928.727,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-49.0552,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3,5-Cycloheptatriene)"""),
)

species(
    label = 'O2(S)(162)(161)',
    structure = SMILES('O=O'),
    E0 = (85.6848,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1487.4],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (31.9988,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(1857.18,'J/mol'), sigma=(4.34667,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=290.09 K, Pc=51.31 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.53732,-0.00121571,5.31618e-06,-4.89443e-09,1.45845e-12,10304.5,4.68368], Tmin=(100,'K'), Tmax=(1074.56,'K')), NASAPolynomial(coeffs=[3.15382,0.00167804,-7.69971e-07,1.51275e-10,-1.08782e-14,10302.3,6.16754], Tmin=(1074.56,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(85.6848,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""O2(S)""", comment="""Thermo library: primaryThermoLibrary"""),
)

species(
    label = 'O(4)(4)',
    structure = SMILES('[O]'),
    E0 = (243.005,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (15.9994,'amu'),
    collisionModel = TransportData(shapeIndex=0, 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=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,29226.7,5.11107], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,29226.7,5.11107], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(243.005,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""O""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'S(597)(596)',
    structure = SMILES('OC1=CC2OC2C=CC1'),
    E0 = (-137.409,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4540.03,'J/mol'), sigma=(7.2114,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=709.14 K, Pc=27.47 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.59951,0.0142422,0.000153297,-2.14871e-07,8.36936e-11,-16405.1,24.5994], Tmin=(100,'K'), Tmax=(960.71,'K')), NASAPolynomial(coeffs=[24.1519,0.0181278,-5.44469e-06,1.23063e-09,-1.10967e-13,-25251,-106.784], Tmin=(960.71,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-137.409,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(403.252,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(s2_3_7_ane) - ring(Cycloheptane) - ring(Ethylene_oxide) + ring(1,4-Cycloheptadiene) + ring(Ethylene_oxide)"""),
)

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 = 'S(497)(496)',
    structure = SMILES('[O]OC1C=CC=C(O)C=C1'),
    E0 = (-2.71304,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,3615,1277.5,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = 2,
    opticalIsomers = 1,
    molecularWeight = (139.129,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(5031.37,'J/mol'), sigma=(7.73147,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=785.89 K, Pc=24.7 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.95147,0.109057,-0.000114378,5.70611e-08,-1.07422e-11,-93.3941,31.5023], Tmin=(100,'K'), Tmax=(1431.85,'K')), NASAPolynomial(coeffs=[29.4361,0.0118093,-2.48325e-06,2.98238e-10,-1.69667e-14,-8101.48,-127.768], Tmin=(1431.85,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-2.71304,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(399.095,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3,5-Cycloheptatriene) + radical(ROOJ)"""),
)

species(
    label = 'C7H8O(576)(575)',
    structure = SMILES('OC1C=CC=CC=C1'),
    E0 = (-12.3298,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4350.42,'J/mol'), sigma=(6.89935,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=679.53 K, Pc=30.06 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.271664,0.0641238,-1.02881e-05,-4.2398e-08,2.33509e-11,-1332.53,22.7469], Tmin=(100,'K'), Tmax=(961.372,'K')), NASAPolynomial(coeffs=[21.7143,0.0180298,-5.65243e-06,1.04524e-09,-7.94716e-14,-7448.2,-90.2212], Tmin=(961.372,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-12.3298,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3,5-Cycloheptatriene)"""),
)

species(
    label = 'O[C]1CC=CC2[CH]C1OO2(6916)',
    structure = SMILES('O[C]1CC=CC2[CH]C1OO2'),
    E0 = (87.1615,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.829052,0.107856,-0.000110239,5.74407e-08,-1.20797e-11,10655.7,3.60002], Tmin=(100,'K'), Tmax=(1138.17,'K')), NASAPolynomial(coeffs=[19.005,0.0381506,-1.8373e-05,3.63068e-09,-2.60169e-13,6140.81,-94.6545], Tmin=(1138.17,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(87.1615,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(428.195,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(12dioxolane) + ring(Cycloheptene) + ring(12dioxolane) + radical(C2CsJOH) + radical(CCJCOOH)"""),
)

species(
    label = '[O]OC1C=CCC(O)=CC=1(6917)',
    structure = SMILES('[O]OC1C=CCC(O)=CC=1'),
    E0 = (13.5514,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,492.5,1135,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = 2,
    opticalIsomers = 1,
    molecularWeight = (139.129,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.73624,0.10774,-0.000115978,6.00326e-08,-1.1766e-11,1852.12,31.6766], Tmin=(100,'K'), Tmax=(1361.52,'K')), NASAPolynomial(coeffs=[27.8347,0.0129316,-2.78913e-06,3.30874e-10,-1.80157e-14,-5465.02,-117.412], Tmin=(1361.52,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(13.5514,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(399.095,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3,5-Cycloheptatriene) + radical(ROOJ)"""),
)

species(
    label = '[O]OC1C=C=C(O)CC=C1(6918)',
    structure = SMILES('[O]OC1C=C=C(O)CC=C1'),
    E0 = (146.746,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,3615,1277.5,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = 2,
    opticalIsomers = 1,
    molecularWeight = (139.129,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0130039,0.0726595,-3.12439e-05,-1.55498e-08,1.18832e-11,17806.2,28.7604], Tmin=(100,'K'), Tmax=(1013.52,'K')), NASAPolynomial(coeffs=[19.8342,0.0265105,-1.04187e-05,1.97948e-09,-1.43418e-13,12140.8,-75.2594], Tmin=(1013.52,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(146.746,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(399.095,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + ring(1_2_cycloheptadiene) + radical(ROOJ)"""),
)

species(
    label = '[O]O[C]1C=CCC(O)=CC1(6919)',
    structure = SMILES('[O]OC1=C[CH]CC(O)=CC1'),
    E0 = (78.8433,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,3615,1277.5,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.342849,0.0215351,0.000201806,-3.27346e-07,1.42439e-10,9669.71,33.9701], Tmin=(100,'K'), Tmax=(902.72,'K')), NASAPolynomial(coeffs=[46.0884,-0.0259324,2.27368e-05,-4.60896e-09,3.04064e-13,-4914.38,-217.077], Tmin=(902.72,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(78.8433,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(Allyl_S) + radical(ROOJ)"""),
)

species(
    label = '[O]OC1C=CCC(O)=[C]C1(6920)',
    structure = SMILES('[O]OC1C=CCC(O)=[C]C1'),
    E0 = (164.334,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,3615,1277.5,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0444987,0.0286458,0.000186348,-3.14414e-07,1.3851e-10,19962.2,35.8569], Tmin=(100,'K'), Tmax=(902.551,'K')), NASAPolynomial(coeffs=[47.4461,-0.0273056,2.31847e-05,-4.68706e-09,3.09557e-13,5128.12,-222.745], Tmin=(902.551,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(164.334,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(ROOJ) + radical(Cds_S)"""),
)

species(
    label = 'OO[C]1[CH]C=C(O)CC=C1(6921)',
    structure = SMILES('OO[C]1[CH]C=C(O)CC=C1'),
    E0 = (31.5306,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,3615,1277.5,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.17558,0.0163461,0.000239463,-3.76816e-07,1.61604e-10,3993.43,35.9385], Tmin=(100,'K'), Tmax=(908.983,'K')), NASAPolynomial(coeffs=[51.1837,-0.0308669,2.48772e-05,-4.91149e-09,3.17064e-13,-12602.3,-245.558], Tmin=(908.983,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(31.5306,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(C=CCJC(O)C=C) + radical(C2CsJOOH)"""),
)

species(
    label = '[O]OC1[C]=CCC(O)=CC1(6922)',
    structure = SMILES('[O]OC1[C]=CCC(O)=CC1'),
    E0 = (164.334,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,3615,1277.5,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0444987,0.0286458,0.000186348,-3.14414e-07,1.3851e-10,19962.2,35.8569], Tmin=(100,'K'), Tmax=(902.551,'K')), NASAPolynomial(coeffs=[47.4461,-0.0273056,2.31847e-05,-4.68706e-09,3.09557e-13,5128.12,-222.745], Tmin=(902.551,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(164.334,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(ROOJ) + radical(Cds_S)"""),
)

species(
    label = 'OOC1[C]=CCC(O)=C[CH]1(6923)',
    structure = SMILES('OOC1[C]=CCC(O)=C[CH]1'),
    E0 = (82.4732,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.00836039,0.0183953,0.000239816,-3.82393e-07,1.64994e-10,10128,36.0255], Tmin=(100,'K'), Tmax=(907.692,'K')), NASAPolynomial(coeffs=[53.3126,-0.0346465,2.69415e-05,-5.31655e-09,3.45014e-13,-7040.44,-257.242], Tmin=(907.692,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(82.4732,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(C=CCJC(O)C=C) + radical(Cds_S)"""),
)

species(
    label = '[O]OC1C=CCC([O])=CC1(6924)',
    structure = SMILES('[O]OC1C=CCC([O])=CC1'),
    E0 = (64.2975,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.434845,0.0201874,0.000203152,-3.25861e-07,1.41064e-10,7916.26,35.4827], Tmin=(100,'K'), Tmax=(903.889,'K')), NASAPolynomial(coeffs=[44.9136,-0.0234744,2.14216e-05,-4.34785e-09,2.85742e-13,-6381.67,-209.22], Tmin=(903.889,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(64.2975,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(428.195,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(ROOJ) + radical(C=C(C)OJ)"""),
)

species(
    label = '[O]OC1C=C[CH]C(O)=CC1(6925)',
    structure = SMILES('[O]OC1[CH]C=CC(O)=CC1'),
    E0 = (26.9135,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,3615,1277.5,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.94269,0.115953,-0.000123308,6.39466e-08,-1.27616e-11,3463.45,17.8424], Tmin=(100,'K'), Tmax=(1238.12,'K')), NASAPolynomial(coeffs=[27.8722,0.0196303,-6.61085e-06,1.11109e-09,-7.39426e-14,-3919.45,-132.366], Tmin=(1238.12,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(26.9135,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cycloheptadiene) + radical(C=CCJCO) + radical(ROOJ)"""),
)

species(
    label = '[O]OC1C=[C]CC(O)=CC1(6926)',
    structure = SMILES('[O]OC1C=[C]CC(O)=CC1'),
    E0 = (164.334,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,3615,1277.5,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0444987,0.0286458,0.000186348,-3.14414e-07,1.3851e-10,19962.2,35.8569], Tmin=(100,'K'), Tmax=(902.551,'K')), NASAPolynomial(coeffs=[47.4461,-0.0273056,2.31847e-05,-4.68706e-09,3.09557e-13,5128.12,-222.745], Tmin=(902.551,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(164.334,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(ROOJ) + radical(Cds_S)"""),
)

species(
    label = 'OOC1[CH]C=C(O)C[C]=C1(6927)',
    structure = SMILES('OOC1[CH]C=C(O)C[C]=C1'),
    E0 = (82.4732,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,3615,1277.5,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.00836039,0.0183953,0.000239816,-3.82393e-07,1.64994e-10,10128,36.0255], Tmin=(100,'K'), Tmax=(907.692,'K')), NASAPolynomial(coeffs=[53.3126,-0.0346465,2.69415e-05,-5.31655e-09,3.45014e-13,-7040.44,-257.242], Tmin=(907.692,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(82.4732,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(Cds_S) + radical(C=CCJC(O)C=C)"""),
)

species(
    label = 'OOC1[CH][C]=C(O)CC=C1(6928)',
    structure = SMILES('OOC1[CH][C]=C(O)CC=C1'),
    E0 = (82.4732,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,3615,1277.5,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.00836039,0.0183953,0.000239816,-3.82393e-07,1.64994e-10,10128,36.0255], Tmin=(100,'K'), Tmax=(907.692,'K')), NASAPolynomial(coeffs=[53.3126,-0.0346465,2.69415e-05,-5.31655e-09,3.45014e-13,-7040.44,-257.242], Tmin=(907.692,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(82.4732,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(Cds_S) + radical(C=CCJC(O)C=C)"""),
)

species(
    label = 'OOC1[CH]C=C(O)[CH]C=C1(6929)',
    structure = SMILES('OOC1[CH]C=C(O)[CH]C=C1'),
    E0 = (-38.4519,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.181448,0.0177996,0.000256712,-4.07696e-07,1.75551e-10,-4404.65,33.4323], Tmin=(100,'K'), Tmax=(908.968,'K')), NASAPolynomial(coeffs=[56.6458,-0.0381896,2.88236e-05,-5.64848e-09,3.6497e-13,-22753.3,-279.407], Tmin=(908.968,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-38.4519,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(C=CCJC(O)C=C) + radical(C=CCJCO)"""),
)

species(
    label = '[O]C1=C[CH]C(C=CC1)OO(6930)',
    structure = SMILES('[O]C1=C[CH]C(C=CC1)OO'),
    E0 = (-17.5637,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.399081,0.00993129,0.000256646,-3.93886e-07,1.67574e-10,-1917.89,35.65], Tmin=(100,'K'), Tmax=(908.849,'K')), NASAPolynomial(coeffs=[50.7825,-0.0308193,2.51806e-05,-4.97787e-09,3.21241e-13,-18551.3,-243.73], Tmin=(908.849,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-17.5637,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(C=CCJC(O)C=C) + radical(C=C(C)OJ)"""),
)

species(
    label = 'O[C]1C=C[CH]C=CC1(2055)',
    structure = SMILES('OC1=C[CH]C=C[CH]C1'),
    E0 = (118.627,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.7033,-0.0214937,0.00031663,-4.4987e-07,1.87843e-10,14418,23.8994], Tmin=(100,'K'), Tmax=(901.312,'K')), NASAPolynomial(coeffs=[47.8528,-0.0378575,3.02429e-05,-6.06714e-09,4.00466e-13,-1555.38,-236.413], Tmin=(901.312,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(118.627,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(C=CCJC=C) + radical(Allyl_S)"""),
)

species(
    label = '[O]OC1C=CCC2(O)[CH]C12(6931)',
    structure = SMILES('[O]OC1C=CCC2(O)[CH]C12'),
    E0 = (175.841,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0846352,0.0701668,-2.01153e-05,-2.63901e-08,1.53814e-11,21303.8,31.0423], Tmin=(100,'K'), Tmax=(1010.78,'K')), NASAPolynomial(coeffs=[19.2416,0.0293557,-1.14911e-05,2.17893e-09,-1.57655e-13,15643.2,-70.4286], Tmin=(1010.78,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(175.841,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_3_6_ene_2) + radical(CCJCO) + radical(ROOJ)"""),
)

species(
    label = '[O]OC1[CH]C2CC(O)=CC21(6932)',
    structure = SMILES('[O]OC1[CH]C2CC(O)=CC21'),
    E0 = (161.708,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0520383,0.0684323,-8.18496e-06,-4.32538e-08,2.24496e-11,19607.6,30.4828], Tmin=(100,'K'), Tmax=(985.951,'K')), NASAPolynomial(coeffs=[20.827,0.0268685,-9.94435e-06,1.88223e-09,-1.38386e-13,13434.5,-79.9804], Tmin=(985.951,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(161.708,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + polycyclic(s2_4_5_ene_1) + radical(CCJCOOH) + radical(ROOJ)"""),
)

species(
    label = 'OC1=C[CH]C2[CH]C(C1)OO2(6933)',
    structure = SMILES('OC1=C[CH]C2[CH]C(C1)OO2'),
    E0 = (-14.3015,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.12642,0.118069,-0.000117893,5.64084e-08,-1.04231e-11,-1485.46,2.82747], Tmin=(100,'K'), Tmax=(1328.47,'K')), NASAPolynomial(coeffs=[29.983,0.0213884,-8.72885e-06,1.62644e-09,-1.13887e-13,-10016.7,-161.202], Tmin=(1328.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-14.3015,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(428.195,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(12dioxolane) + ring(Cycloheptene) + ring(12dioxolane) + radical(CCJCOOH) + radical(C=CCJCO)"""),
)

species(
    label = 'OC12[CH][CH]C(C=CC1)OO2(6934)',
    structure = SMILES('OC12[CH][CH]C(C=CC1)OO2'),
    E0 = (75.436,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.74247,0.10493,-6.87067e-05,-5.97645e-09,1.45429e-11,9298.77,7.37187], Tmin=(100,'K'), Tmax=(978.898,'K')), NASAPolynomial(coeffs=[31.9529,0.015385,-5.26477e-06,1.05769e-09,-8.43996e-14,395.291,-166.252], Tmin=(978.898,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(75.436,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(428.195,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(12dioxane) + ring(Cycloheptane) + ring(12dioxane) + radical(CCJCOOH) + radical(CCJCOOH)"""),
)

species(
    label = '[O]OC1C2[CH]CC(O)=CC21(6935)',
    structure = SMILES('[O]OC1C2[CH]CC(O)=CC21'),
    E0 = (136.981,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.110923,0.0683452,-1.24052e-05,-3.60419e-08,1.91969e-11,16630.2,30.0858], Tmin=(100,'K'), Tmax=(998.12,'K')), NASAPolynomial(coeffs=[19.8296,0.0283159,-1.08493e-05,2.06e-09,-1.50262e-13,10751.5,-74.7387], Tmin=(998.12,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(136.981,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + polycyclic(s2_3_6_ene_1) + radical(Cs_S) + radical(ROOJ)"""),
)

species(
    label = 'OC1=C[CH]C2OOC2[CH]C1(6936)',
    structure = SMILES('OC1=C[CH]C2OOC2[CH]C1'),
    E0 = (-14.3015,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.12642,0.118069,-0.000117893,5.64084e-08,-1.04231e-11,-1485.46,2.82747], Tmin=(100,'K'), Tmax=(1328.48,'K')), NASAPolynomial(coeffs=[29.983,0.0213884,-8.72884e-06,1.62643e-09,-1.13887e-13,-10016.7,-161.202], Tmin=(1328.48,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-14.3015,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(428.195,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(12dioxetane) + ring(Cycloheptene) + ring(12dioxetane) + radical(C=CCJCO) + radical(CCJCOOH)"""),
)

species(
    label = '[CH]=CCC(O)=CC=CO[O](6937)',
    structure = SMILES('[CH]=CCC(O)=CC=CO[O]'),
    E0 = (240.766,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2995,3005,3015,3025,975,983.333,991.667,1000,1300,1325,1350,1375,400,433.333,466.667,500,1630,1646.67,1663.33,1680,492.5,1135,1000,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,3120,650,792.5,1650,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.735176,'amu*angstrom^2'), symmetry=1, barrier=(16.9032,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.732577,'amu*angstrom^2'), symmetry=1, barrier=(16.8434,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.734461,'amu*angstrom^2'), symmetry=1, barrier=(16.8867,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.732269,'amu*angstrom^2'), symmetry=1, barrier=(16.8363,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.731805,'amu*angstrom^2'), symmetry=1, barrier=(16.8256,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.86721,0.110128,-0.000118764,6.18552e-08,-1.21844e-11,29184.9,41.6422], Tmin=(100,'K'), Tmax=(1365.53,'K')), NASAPolynomial(coeffs=[27.9739,0.0135771,-2.66609e-06,2.74262e-10,-1.29579e-14,21887.1,-108.501], Tmin=(1365.53,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(240.766,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(ROOJ) + radical(Cds_P)"""),
)

species(
    label = 'OOC1C=CCC(O)=CC=1(6938)',
    structure = SMILES('OOC1C=CCC(O)=CC=1'),
    E0 = (-138.453,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.45011,0.104936,-8.93376e-05,2.28937e-08,3.59937e-12,-16442.4,29.8856], Tmin=(100,'K'), Tmax=(964.365,'K')), NASAPolynomial(coeffs=[27.7569,0.0173669,-5.35438e-06,9.38739e-10,-6.82911e-14,-23636.9,-118.056], Tmin=(964.365,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-138.453,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3,5-Cycloheptatriene)"""),
)

species(
    label = 'OOC1C=C=C(O)CC=C1(6939)',
    structure = SMILES('OOC1C=C=C(O)CC=C1'),
    E0 = (-5.25845,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.270141,0.0764615,-2.7183e-05,-2.41772e-08,1.54282e-11,-463.386,29.0186], Tmin=(100,'K'), Tmax=(1014,'K')), NASAPolynomial(coeffs=[21.7105,0.0276799,-1.11258e-05,2.15299e-09,-1.57961e-13,-6870.85,-86.9451], Tmin=(1014,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-5.25845,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + ring(1_2_cycloheptadiene)"""),
)

species(
    label = '[O]O[CH]C1C=CCC(O)=C1(6940)',
    structure = SMILES('[O]O[CH]C1C=CCC(O)=C1'),
    E0 = (97.954,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,3025,407.5,1350,352.5,492.5,1135,1000,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.723835,0.0938554,-8.62378e-05,4.05593e-08,-7.56087e-12,11959.6,32.9369], Tmin=(100,'K'), Tmax=(1299.24,'K')), NASAPolynomial(coeffs=[20.4448,0.0286832,-1.09953e-05,1.95095e-09,-1.31876e-13,6458.96,-74.7312], Tmin=(1299.24,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(97.954,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-CsOsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cyclohexadiene) + radical(ROOJ) + radical(CCsJOOH)"""),
)

species(
    label = 'HO2(8)(9)',
    structure = SMILES('[O]O'),
    E0 = (2.67648,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1112.81,1388.53,3298.45],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (33.0067,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(892.977,'J/mol'), sigma=(3.458,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.02956,-0.00263985,1.5223e-05,-1.71671e-08,6.26738e-12,322.677,4.84428], Tmin=(100,'K'), Tmax=(923.913,'K')), NASAPolynomial(coeffs=[4.15133,0.00191146,-4.11274e-07,6.34957e-11,-4.86385e-15,83.4208,3.09341], Tmin=(923.913,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(2.67648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""HO2""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'OC1=CC=C[C]=CC1(2126)',
    structure = SMILES('OC1=CC=C[C]=CC1'),
    E0 = (149.94,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (107.13,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0922731,0.072192,-2.66325e-05,-3.68551e-08,2.53129e-11,18197.6,21.3247], Tmin=(100,'K'), Tmax=(916.539,'K')), NASAPolynomial(coeffs=[25.2251,0.00880568,1.36001e-08,-1.62582e-10,9.34765e-15,11578.2,-109.404], Tmin=(916.539,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(149.94,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(353.365,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3,5-Cycloheptatriene) + radical(C=CJC=C)"""),
)

species(
    label = 'OC1=CC2OOC2C=CC1(6941)',
    structure = SMILES('OC1=CC2OOC2C=CC1'),
    E0 = (-218.966,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.16063,0.0914713,-4.10462e-05,-2.64358e-08,1.96613e-11,-26130.1,2.54432], Tmin=(100,'K'), Tmax=(991.385,'K')), NASAPolynomial(coeffs=[28.9037,0.0197689,-7.60425e-06,1.54146e-09,-1.19807e-13,-34528.6,-154.531], Tmin=(991.385,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-218.966,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(428.195,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(12dioxetane) + ring(1,4-Cycloheptadiene) + ring(12dioxetane)"""),
)

species(
    label = '[O]OC1[CH]CC(=O)CC=C1(6942)',
    structure = SMILES('[O]OC1[CH]CC(=O)CC=C1'),
    E0 = (122.967,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.440586,0.0279667,0.000162777,-2.64263e-07,1.12373e-10,14964.3,35.4932], Tmin=(100,'K'), Tmax=(923.434,'K')), NASAPolynomial(coeffs=[38.8471,-0.00841456,1.07333e-05,-2.06518e-09,1.21008e-13,2329.14,-176.744], Tmin=(923.434,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(122.967,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(428.195,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptane) + radical(CCJCOOH) + radical(ROOJ)"""),
)

species(
    label = '[O]C1[CH]C=C(O)CC=C1(6943)',
    structure = SMILES('[O]C1[CH]C=C(O)CC=C1'),
    E0 = (3.48724,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.907295,-0.00745901,0.000302887,-4.46797e-07,1.88382e-10,601.604,31.3721], Tmin=(100,'K'), Tmax=(905.934,'K')), NASAPolynomial(coeffs=[53.0916,-0.0404969,3.0789e-05,-6.07493e-09,3.95789e-13,-16952.9,-259.934], Tmin=(905.934,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(3.48724,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(403.252,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(CC(C)OJ) + radical(C=CCJC(O)C=C)"""),
)

species(
    label = '[O]OC1C=CCC(=O)C=C1(6944)',
    structure = SMILES('[O]OC1C=CCC(=O)C=C1'),
    E0 = (39.385,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (139.129,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.953997,0.014521,0.000190373,-2.87168e-07,1.18754e-10,4895.12,31.8389], Tmin=(100,'K'), Tmax=(929.84,'K')), NASAPolynomial(coeffs=[37.6352,-0.00843281,9.8772e-06,-1.80025e-09,9.76364e-14,-7755.64,-173.804], Tmin=(929.84,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(39.385,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(403.252,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + ring(Cycloheptane) + radical(ROOJ)"""),
)

species(
    label = '[O]OC1C=CCC([O])C=C1(6945)',
    structure = SMILES('[O]OC1C=CCC([O])C=C1'),
    E0 = (193.579,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.54056,0.0183749,0.000204726,-3.21742e-07,1.37385e-10,23460.7,35.7352], Tmin=(100,'K'), Tmax=(910.834,'K')), NASAPolynomial(coeffs=[43.3575,-0.0190124,1.82053e-05,-3.63606e-09,2.3257e-13,9411.9,-201.137], Tmin=(910.834,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(193.579,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(428.195,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(CC(C)OJ) + radical(ROOJ)"""),
)

species(
    label = '[O]OC1C=[C]C(O)CC=C1(6946)',
    structure = SMILES('[O]OC1C=[C]C(O)CC=C1'),
    E0 = (201.06,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,3615,1277.5,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.355686,0.0268362,0.000174507,-2.88065e-07,1.25085e-10,24363.1,37.0646], Tmin=(100,'K'), Tmax=(908.658,'K')), NASAPolynomial(coeffs=[42.2135,-0.0176861,1.73227e-05,-3.49507e-09,2.25885e-13,10987.3,-192.61], Tmin=(908.658,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(201.06,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(Cds_S) + radical(ROOJ)"""),
)

species(
    label = '[O]OC1C=[C]CC(O)C=C1(6947)',
    structure = SMILES('[O]OC1C=[C]CC(O)C=C1'),
    E0 = (201.06,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,492.5,1135,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.355686,0.0268362,0.000174507,-2.88065e-07,1.25085e-10,24363.1,37.0646], Tmin=(100,'K'), Tmax=(908.658,'K')), NASAPolynomial(coeffs=[42.2135,-0.0176861,1.73227e-05,-3.49507e-09,2.25885e-13,10987.3,-192.61], Tmin=(908.658,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(201.06,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(Cds_S) + radical(ROOJ)"""),
)

species(
    label = '[O]OC1[C]=CC(O)CC=C1(6948)',
    structure = SMILES('[O]OC1[C]=CC(O)CC=C1'),
    E0 = (201.06,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,492.5,1135,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.355686,0.0268362,0.000174507,-2.88065e-07,1.25085e-10,24363.1,37.0646], Tmin=(100,'K'), Tmax=(908.658,'K')), NASAPolynomial(coeffs=[42.2135,-0.0176861,1.73227e-05,-3.49507e-09,2.25885e-13,10987.3,-192.61], Tmin=(908.658,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(201.06,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(ROOJ) + radical(Cds_S)"""),
)

species(
    label = 'OOC1[C]=C[C](O)CC=C1(6949)',
    structure = SMILES('OOC1[C]C=C(O)CC=C1'),
    E0 = (222.703,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.261499,0.0309609,0.000195393,-3.32114e-07,1.46349e-10,26997.4,35.6279], Tmin=(100,'K'), Tmax=(905.361,'K')), NASAPolynomial(coeffs=[51.3038,-0.0315416,2.50462e-05,-4.99022e-09,3.2676e-13,10884.9,-245.437], Tmin=(905.361,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(222.703,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(CCJ2_triplet)"""),
)

species(
    label = '[O]O[C]1C=CCC(O)C=C1(6950)',
    structure = SMILES('[O]OC1C=CCC(O)[CH]C=1'),
    E0 = (79.9033,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,492.5,1135,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.901784,0.10662,-0.00011439,6.32959e-08,-1.39581e-11,9787.77,17.3886], Tmin=(100,'K'), Tmax=(1099.81,'K')), NASAPolynomial(coeffs=[19.2396,0.0333651,-1.4479e-05,2.73304e-09,-1.91358e-13,5357.46,-81.6981], Tmin=(1099.81,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(79.9033,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cycloheptadiene) + radical(ROOJ) + radical(C=CCJCO)"""),
)

species(
    label = '[O]OC1[C]=CCC(O)C=C1(6951)',
    structure = SMILES('[O]OC1[C]=CCC(O)C=C1'),
    E0 = (201.06,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,492.5,1135,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.355686,0.0268362,0.000174507,-2.88065e-07,1.25085e-10,24363.1,37.0646], Tmin=(100,'K'), Tmax=(908.658,'K')), NASAPolynomial(coeffs=[42.2135,-0.0176861,1.73227e-05,-3.49507e-09,2.25885e-13,10987.3,-192.61], Tmin=(908.658,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(201.06,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(ROOJ) + radical(Cds_S)"""),
)

species(
    label = '[O]OC1C=CC2(O)C[CH]C12(6952)',
    structure = SMILES('[O]OC1C=CC2(O)C[CH]C12'),
    E0 = (173.479,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.328814,0.0658538,-1.50017e-05,-2.62379e-08,1.39979e-11,21009.8,32.1817], Tmin=(100,'K'), Tmax=(1033.83,'K')), NASAPolynomial(coeffs=[17.1412,0.0327346,-1.32755e-05,2.52264e-09,-1.80981e-13,15827.3,-57.7401], Tmin=(1033.83,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(173.479,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_5_ene_1) + radical(cyclobutane) + radical(ROOJ)"""),
)

species(
    label = '[O]OC1[CH]C2CC2(O)C=C1(6953)',
    structure = SMILES('[O]OC1[CH]C2CC2(O)C=C1'),
    E0 = (167.201,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.091741,0.0703809,-2.13298e-05,-2.50189e-08,1.49638e-11,20264,32.5508], Tmin=(100,'K'), Tmax=(1007.13,'K')), NASAPolynomial(coeffs=[19.0079,0.0294777,-1.13849e-05,2.14126e-09,-1.54257e-13,14718.1,-67.4607], Tmin=(1007.13,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(167.201,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_3_6_ene_1) + radical(CCJCOOH) + radical(ROOJ)"""),
)

species(
    label = 'O[C]1[CH]C2OOC2C=CC1(6954)',
    structure = SMILES('O[C]1[CH]C2OOC2C=CC1'),
    E0 = (87.1615,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.829052,0.107856,-0.000110239,5.74407e-08,-1.20797e-11,10655.7,3.60002], Tmin=(100,'K'), Tmax=(1138.17,'K')), NASAPolynomial(coeffs=[19.005,0.0381506,-1.8373e-05,3.63068e-09,-2.60169e-13,6140.81,-94.6545], Tmin=(1138.17,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(87.1615,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(428.195,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(12dioxetane) + ring(Cycloheptene) + ring(12dioxetane) + radical(C2CsJOH) + radical(CCJCOOH)"""),
)

species(
    label = '[CH]=CC(C=CC(=C)O)O[O](6955)',
    structure = SMILES('[CH]=CC(C=CC(=C)O)O[O]'),
    E0 = (219.401,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,492.5,1135,1000,350,440,435,1725,3120,650,792.5,1650,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.793515,'amu*angstrom^2'), symmetry=1, barrier=(18.2445,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.793058,'amu*angstrom^2'), symmetry=1, barrier=(18.234,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.792848,'amu*angstrom^2'), symmetry=1, barrier=(18.2291,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.792713,'amu*angstrom^2'), symmetry=1, barrier=(18.226,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.793407,'amu*angstrom^2'), symmetry=1, barrier=(18.242,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.34185,0.109764,-0.000121178,6.64358e-08,-1.4148e-11,26586.9,38.8773], Tmin=(100,'K'), Tmax=(1155.03,'K')), NASAPolynomial(coeffs=[23.6491,0.023218,-8.78302e-06,1.56313e-09,-1.0669e-13,20813.8,-85.2913], Tmin=(1155.03,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(219.401,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(ROOJ) + radical(Cds_P)"""),
)

species(
    label = 'OOC1C=CC=C(O)C=C1(6956)',
    structure = SMILES('OOC1C=CC=C(O)C=C1'),
    E0 = (-154.718,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.52916,0.104753,-8.29616e-05,1.43623e-08,6.73487e-12,-18394,29.2154], Tmin=(100,'K'), Tmax=(971.488,'K')), NASAPolynomial(coeffs=[28.9189,0.0169718,-5.45832e-06,1.00108e-09,-7.49987e-14,-26083.6,-125.927], Tmin=(971.488,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-154.718,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3,5-Cycloheptatriene)"""),
)

species(
    label = 'O=C1C=CC(C=CC1)OO(6957)',
    structure = SMILES('O=C1C=CC(C=CC1)OO'),
    E0 = (-112.62,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.671348,0.0183312,0.000194328,-2.95523e-07,1.22112e-10,-13374.5,32.0944], Tmin=(100,'K'), Tmax=(933.165,'K')), NASAPolynomial(coeffs=[39.4415,-0.00714832,9.10522e-06,-1.61167e-09,8.18605e-14,-26736.7,-185.094], Tmin=(933.165,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-112.62,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-O2d(Cds-Cds)Cs) + group(Cd-Cd(CO)H) + ring(Cycloheptane)"""),
)

species(
    label = 'OC12C=CC(C=CC1)O2(6958)',
    structure = SMILES('OC12C=CC(C=CC1)O2'),
    E0 = (-172.068,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.865683,0.035563,9.48052e-05,-1.58514e-07,6.49912e-11,-20551.9,22.4683], Tmin=(100,'K'), Tmax=(960.991,'K')), NASAPolynomial(coeffs=[25.8183,0.0154251,-4.44603e-06,9.98616e-10,-9.06263e-14,-29213.8,-117.035], Tmin=(960.991,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-172.068,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(403.252,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s3_5_6_diene_1_5)"""),
)

species(
    label = '[CH2]C1(O)C=CC(C=C1)O[O](6959)',
    structure = SMILES('[CH2]C1(O)C=CC(C=C1)O[O]'),
    E0 = (123.835,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2850,2950,3050,3150,900,950,1000,1050,1100,3000,3100,440,815,1455,1000,492.5,1135,1000,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.292693,0.0815163,-5.4652e-05,1.25161e-08,6.88422e-13,15059.2,35.1607], Tmin=(100,'K'), Tmax=(1148.98,'K')), NASAPolynomial(coeffs=[19.3758,0.0314776,-1.33922e-05,2.53983e-09,-1.79181e-13,9322.69,-67.7552], Tmin=(1148.98,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(123.835,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsOs) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cyclohexadiene) + radical(ROOJ) + radical(C=CC(C)(O)CJ)"""),
)

species(
    label = 'OC1=C[C]=CC=CC1(2128)',
    structure = SMILES('OC1=C[C]=CC=CC1'),
    E0 = (149.94,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (107.13,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0922731,0.072192,-2.66325e-05,-3.68551e-08,2.53129e-11,18197.6,21.3247], Tmin=(100,'K'), Tmax=(916.539,'K')), NASAPolynomial(coeffs=[25.2251,0.00880568,1.36001e-08,-1.62582e-10,9.34765e-15,11578.2,-109.404], Tmin=(916.539,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(149.94,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(353.365,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3,5-Cycloheptatriene) + radical(C=CJC=C)"""),
)

species(
    label = 'OC12C=CC(C=CC1)OO2(6960)',
    structure = SMILES('OC12C=CC(C=CC1)OO2'),
    E0 = (-216.485,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.61725,0.100777,-6.28811e-05,-3.64771e-09,1.02527e-11,-25815.3,1.22306], Tmin=(100,'K'), Tmax=(1069.73,'K')), NASAPolynomial(coeffs=[32.0683,0.0190817,-1.03935e-05,2.32219e-09,-1.82255e-13,-35554.8,-175.398], Tmin=(1069.73,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-216.485,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(428.195,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsCsOsOs) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(12dioxane) + ring(Cycloheptane) + ring(36dihydro12dioxin)"""),
)

species(
    label = 'OC1[CH]C2[CH]C(C=C1)OO2(6961)',
    structure = SMILES('OC1[CH]C2[CH]C(C=C1)OO2'),
    E0 = (110.612,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.05658,0.103289,-9.52115e-05,4.28133e-08,-7.61266e-12,13492.1,7.51195], Tmin=(100,'K'), Tmax=(1350.95,'K')), NASAPolynomial(coeffs=[23.6576,0.0301135,-1.39627e-05,2.7187e-09,-1.92974e-13,6814.52,-119.154], Tmin=(1350.95,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(110.612,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(428.195,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(12dioxolane) + ring(Cycloheptene) + ring(12dioxolane) + radical(CCJCOOH) + radical(CCJCOOH)"""),
)

species(
    label = '[O]OC1C=CC(O)C=CC=1(6962)',
    structure = SMILES('[O]OC1C=CC(O)C=CC=1'),
    E0 = (50.2768,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,492.5,1135,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = 2,
    opticalIsomers = 1,
    molecularWeight = (139.129,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.814879,0.0987464,-0.000102647,5.34342e-08,-1.08948e-11,6226.34,30.6936], Tmin=(100,'K'), Tmax=(1198.67,'K')), NASAPolynomial(coeffs=[21.4211,0.0245441,-9.79167e-06,1.79044e-09,-1.23755e-13,895.608,-80.6118], Tmin=(1198.67,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(50.2768,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(399.095,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3,5-Cycloheptatriene) + radical(ROOJ)"""),
)

species(
    label = '[O]OC1C=C=CC(O)C=C1(6963)',
    structure = SMILES('[O]OC1C=C=CC(O)C=C1'),
    E0 = (183.472,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,492.5,1135,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = 2,
    opticalIsomers = 1,
    molecularWeight = (139.129,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.220759,0.0717287,-4.44352e-05,9.83017e-09,1.57972e-13,22212,29.6675], Tmin=(100,'K'), Tmax=(1261.88,'K')), NASAPolynomial(coeffs=[17.2733,0.031875,-1.39416e-05,2.63821e-09,-1.84041e-13,16777.7,-61.0474], Tmin=(1261.88,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(183.472,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(399.095,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + ring(1_2_cycloheptadiene) + radical(ROOJ)"""),
)

species(
    label = '[O]O[C]1C=CC(O)C=CC1(6964)',
    structure = SMILES('[O]OC1=C[CH]C(O)C=CC1'),
    E0 = (49.626,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,492.5,1135,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.704797,0.00844307,0.000242299,-3.68563e-07,1.56272e-10,6147.26,37.0911], Tmin=(100,'K'), Tmax=(908.458,'K')), NASAPolynomial(coeffs=[46.4455,-0.0256584,2.23709e-05,-4.45677e-09,2.87813e-13,-9066.97,-217.186], Tmin=(908.458,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(49.626,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(C=CCJC(O)C=C) + radical(ROOJ)"""),
)

species(
    label = '[O]OC1C=CC(O)C=[C]C1(6965)',
    structure = SMILES('[O]OC1C=CC(O)C=[C]C1'),
    E0 = (201.06,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,3615,1277.5,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.355686,0.0268362,0.000174507,-2.88065e-07,1.25085e-10,24363.1,37.0646], Tmin=(100,'K'), Tmax=(908.658,'K')), NASAPolynomial(coeffs=[42.2135,-0.0176861,1.73227e-05,-3.49507e-09,2.25885e-13,10987.3,-192.61], Tmin=(908.658,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(201.06,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(ROOJ) + radical(Cds_S)"""),
)

species(
    label = 'OO[C]1[CH]C=CC(O)C=C1(6966)',
    structure = SMILES('OOC1[CH]C=CC(O)[CH]C=1'),
    E0 = (14.538,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.205379,0.0161953,0.000238521,-3.73042e-07,1.59193e-10,1948.04,35.3235], Tmin=(100,'K'), Tmax=(911.771,'K')), NASAPolynomial(coeffs=[50.3439,-0.02833,2.31538e-05,-4.53948e-09,2.89705e-13,-14487.2,-241.924], Tmin=(911.771,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(14.538,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(C=CCJC(O)C=C) + radical(C=CCJCO)"""),
)

species(
    label = '[O]OC1[C]=CC(O)C=CC1(6967)',
    structure = SMILES('[O]OC1[C]=CC(O)C=CC1'),
    E0 = (201.06,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,3615,1277.5,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.355686,0.0268362,0.000174507,-2.88065e-07,1.25085e-10,24363.1,37.0646], Tmin=(100,'K'), Tmax=(908.658,'K')), NASAPolynomial(coeffs=[42.2135,-0.0176861,1.73227e-05,-3.49507e-09,2.25885e-13,10987.3,-192.61], Tmin=(908.658,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(201.06,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(Cds_S) + radical(ROOJ)"""),
)

species(
    label = '[O]OC1C=CC(O)[C]=CC1(6968)',
    structure = SMILES('[O]OC1C=CC(O)[C]=CC1'),
    E0 = (201.06,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,3615,1277.5,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.355686,0.0268362,0.000174507,-2.88065e-07,1.25085e-10,24363.1,37.0646], Tmin=(100,'K'), Tmax=(908.658,'K')), NASAPolynomial(coeffs=[42.2135,-0.0176861,1.73227e-05,-3.49507e-09,2.25885e-13,10987.3,-192.61], Tmin=(908.658,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(201.06,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(Cds_S) + radical(ROOJ)"""),
)

species(
    label = 'OOC1[C]=CC(O)C=C[CH]1(6969)',
    structure = SMILES('OOC1[C]=CC(O)C=C[CH]1'),
    E0 = (119.199,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.320137,0.0165745,0.000228038,-3.56172e-07,1.51649e-10,14528.9,37.2313], Tmin=(100,'K'), Tmax=(913.253,'K')), NASAPolynomial(coeffs=[48.0932,-0.0250492,2.10921e-05,-4.12752e-09,2.61585e-13,-1186.91,-227.181], Tmin=(913.253,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(119.199,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(Cds_S) + radical(C=CCJC(O)C=C)"""),
)

species(
    label = '[O]OC1C=[C]C(O)C=CC1(6970)',
    structure = SMILES('[O]OC1C=[C]C(O)C=CC1'),
    E0 = (201.06,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,3615,1277.5,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.355686,0.0268362,0.000174507,-2.88065e-07,1.25085e-10,24363.1,37.0646], Tmin=(100,'K'), Tmax=(908.658,'K')), NASAPolynomial(coeffs=[42.2135,-0.0176861,1.73227e-05,-3.49507e-09,2.25885e-13,10987.3,-192.61], Tmin=(908.658,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(201.06,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(Cds_S) + radical(ROOJ)"""),
)

species(
    label = '[O]OC1[CH]C=C(O)C=CC1(6661)',
    structure = SMILES('[O]OC1[CH]C=C(O)C=CC1'),
    E0 = (26.9135,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,3615,1277.5,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.94269,0.115953,-0.000123308,6.39466e-08,-1.27616e-11,3463.45,17.8424], Tmin=(100,'K'), Tmax=(1238.12,'K')), NASAPolynomial(coeffs=[27.8722,0.0196303,-6.61085e-06,1.11109e-09,-7.39426e-14,-3919.45,-132.366], Tmin=(1238.12,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(26.9135,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cycloheptadiene) + radical(C=CCJCO) + radical(ROOJ)"""),
)

species(
    label = 'OOC1[CH]C=CC(O)[C]=C1(6971)',
    structure = SMILES('OOC1[CH]C=CC(O)[C]=C1'),
    E0 = (119.199,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,3615,1277.5,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.320137,0.0165745,0.000228038,-3.56172e-07,1.51649e-10,14528.9,37.2313], Tmin=(100,'K'), Tmax=(913.253,'K')), NASAPolynomial(coeffs=[48.0932,-0.0250492,2.10921e-05,-4.12752e-09,2.61585e-13,-1186.91,-227.181], Tmin=(913.253,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(119.199,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(C=CCJC(O)C=C) + radical(Cds_S)"""),
)

species(
    label = 'OOC1[CH][C]=CC(O)C=C1(6972)',
    structure = SMILES('OOC1[CH][C]=CC(O)C=C1'),
    E0 = (119.199,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,3615,1277.5,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.320137,0.0165745,0.000228038,-3.56172e-07,1.51649e-10,14528.9,37.2313], Tmin=(100,'K'), Tmax=(913.253,'K')), NASAPolynomial(coeffs=[48.0932,-0.0250492,2.10921e-05,-4.12752e-09,2.61585e-13,-1186.91,-227.181], Tmin=(913.253,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(119.199,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(C=CCJC(O)C=C) + radical(Cds_S)"""),
)

species(
    label = '[O]OC1C=CC([O])C=CC1(3361)',
    structure = SMILES('[O]OC1C=CC([O])C=CC1'),
    E0 = (193.579,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.540858,0.0183712,0.00020474,-3.21761e-07,1.37394e-10,23460.7,35.7342], Tmin=(100,'K'), Tmax=(910.823,'K')), NASAPolynomial(coeffs=[43.3567,-0.0190109,1.82044e-05,-3.63586e-09,2.32553e-13,9412.23,-201.132], Tmin=(910.823,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(193.579,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(428.195,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(ROOJ) + radical(CC(C)OJ)"""),
)

species(
    label = 'OOC1[CH]C=[C]C(O)C=C1(6973)',
    structure = SMILES('OOC1[CH]C=[C]C(O)C=C1'),
    E0 = (119.199,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,3615,1277.5,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.320137,0.0165745,0.000228038,-3.56172e-07,1.51649e-10,14528.9,37.2313], Tmin=(100,'K'), Tmax=(913.253,'K')), NASAPolynomial(coeffs=[48.0932,-0.0250492,2.10921e-05,-4.12752e-09,2.61585e-13,-1186.91,-227.181], Tmin=(913.253,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(119.199,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(C=CCJC(O)C=C) + radical(Cds_S)"""),
)

species(
    label = '[O]C1C=C[CH]C(C=C1)OO(6974)',
    structure = SMILES('[O]C1C=C[CH]C(C=C1)OO'),
    E0 = (111.718,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.506482,0.00809373,0.000258337,-3.8997e-07,1.6401e-10,13626.5,35.8968], Tmin=(100,'K'), Tmax=(914.774,'K')), NASAPolynomial(coeffs=[49.2372,-0.0263749,2.19743e-05,-4.2684e-09,2.68259e-13,-2762.37,-235.708], Tmin=(914.774,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(111.718,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(C=CCJC(O)C=C) + radical(CC(C)OJ)"""),
)

species(
    label = 'OC1[CH]C=C[CH]C=C1(1540)',
    structure = SMILES('OC1[CH]C=C[CH]C=C1'),
    E0 = (89.41,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.06625,-0.0345968,0.000357157,-4.91119e-07,2.01683e-10,10895.5,27.0167], Tmin=(100,'K'), Tmax=(906.139,'K')), NASAPolynomial(coeffs=[48.2016,-0.0375691,2.98688e-05,-5.91298e-09,3.84051e-13,-5704.46,-236.474], Tmin=(906.139,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(89.41,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(C=CCJC(O)C=C) + radical(C=CCJC=C)"""),
)

species(
    label = '[O]OC1C=CC(O)C2[CH]C12(6975)',
    structure = SMILES('[O]OC1C=CC(O)C2[CH]C12'),
    E0 = (210.458,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.377589,0.0652958,-1.65151e-05,-2.17969e-08,1.15542e-11,25454.9,31.3224], Tmin=(100,'K'), Tmax=(1071.83,'K')), NASAPolynomial(coeffs=[16.6152,0.0343242,-1.46316e-05,2.81948e-09,-2.02312e-13,20272.3,-56.0793], Tmin=(1071.83,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(210.458,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_3_6_ene_2) + radical(ROOJ) + radical(cyclopropane)"""),
)

species(
    label = '[O]OC1[CH]C2C(O)C=CC12(6976)',
    structure = SMILES('[O]OC1[CH]C2C(O)C=CC12'),
    E0 = (203.46,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.343701,0.0643676,-8.54649e-06,-3.36066e-08,1.65896e-11,24616.2,31.9556], Tmin=(100,'K'), Tmax=(1031.85,'K')), NASAPolynomial(coeffs=[17.6475,0.0324889,-1.33746e-05,2.57337e-09,-1.86261e-13,19171.3,-61.1478], Tmin=(1031.85,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(203.46,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_5_ene_1) + radical(ROOJ) + radical(CCJCOOH)"""),
)

species(
    label = 'OC1C=C[CH]C2[CH]C1OO2(6977)',
    structure = SMILES('OC1C=C[CH]C2[CH]C1OO2'),
    E0 = (27.4504,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.44665,0.109545,-0.000103165,4.71282e-08,-8.46017e-12,3506.04,2.89948], Tmin=(100,'K'), Tmax=(1346.12,'K')), NASAPolynomial(coeffs=[25.7393,0.0287621,-1.31463e-05,2.54655e-09,-1.80488e-13,-3813.06,-136.337], Tmin=(1346.12,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(27.4504,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(428.195,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(12dioxolane) + ring(Cycloheptene) + ring(12dioxolane) + radical(C=CCJCO) + radical(CCJCOOH)"""),
)

species(
    label = 'OC1C=CC2[CH][CH]C1OO2(6978)',
    structure = SMILES('OC1C=CC2[CH][CH]C1OO2'),
    E0 = (114.796,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.05658,0.103289,-9.52115e-05,4.28133e-08,-7.61266e-12,13995.3,7.66292], Tmin=(100,'K'), Tmax=(1350.95,'K')), NASAPolynomial(coeffs=[23.6576,0.0301135,-1.39627e-05,2.7187e-09,-1.92974e-13,7317.74,-119.003], Tmin=(1350.95,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(114.796,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(428.195,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(12dioxane) + ring(Cycloheptane) + ring(12dioxane) + radical(CCJCOOH) + radical(CCJCOOH)"""),
)

species(
    label = '[O]OC1C2[CH]C(O)C=CC21(6979)',
    structure = SMILES('[O]OC1C2[CH]C(O)C=CC21'),
    E0 = (184.092,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.422613,0.060142,7.49619e-06,-5.39683e-08,2.48297e-11,22286.4,31.424], Tmin=(100,'K'), Tmax=(997.056,'K')), NASAPolynomial(coeffs=[18.8483,0.0294725,-1.14319e-05,2.19449e-09,-1.61253e-13,16462.3,-68.196], Tmin=(997.056,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(184.092,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_3_6_ene_1) + radical(CCJCO) + radical(ROOJ)"""),
)

species(
    label = 'OC1[CH]C2OOC2[CH]C=C1(6980)',
    structure = SMILES('OC1[CH]C2OOC2[CH]C=C1'),
    E0 = (27.4504,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.44666,0.109546,-0.000103165,4.71283e-08,-8.46019e-12,3506.04,2.89949], Tmin=(100,'K'), Tmax=(1346.11,'K')), NASAPolynomial(coeffs=[25.7393,0.0287621,-1.31464e-05,2.54656e-09,-1.80489e-13,-3813.05,-136.337], Tmin=(1346.11,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(27.4504,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(428.195,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(12dioxetane) + ring(Cycloheptene) + ring(12dioxetane) + radical(CCJCOOH) + radical(C=CCJCO)"""),
)

species(
    label = '[CH]=CC(O)C=CC=CO[O](6981)',
    structure = SMILES('[CH]=CC(O)C=CC=CO[O]'),
    E0 = (277.492,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,3120,650,792.5,1650,1380,1390,370,380,2900,435,2995,3002.5,3010,3017.5,3025,975,981.25,987.5,993.75,1000,1300,1318.75,1337.5,1356.25,1375,400,425,450,475,500,1630,1642.5,1655,1667.5,1680,492.5,1135,1000,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.640897,'amu*angstrom^2'), symmetry=1, barrier=(14.7355,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.640692,'amu*angstrom^2'), symmetry=1, barrier=(14.7308,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.640243,'amu*angstrom^2'), symmetry=1, barrier=(14.7204,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.640536,'amu*angstrom^2'), symmetry=1, barrier=(14.7272,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.640833,'amu*angstrom^2'), symmetry=1, barrier=(14.734,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.958632,0.101272,-0.000105846,5.57057e-08,-1.14702e-11,33559.7,41.3991], Tmin=(100,'K'), Tmax=(1189.11,'K')), NASAPolynomial(coeffs=[21.7424,0.0249086,-9.51775e-06,1.70004e-09,-1.16006e-13,28160.9,-72.052], Tmin=(1189.11,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(277.492,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(ROOJ) + radical(Cds_P)"""),
)

species(
    label = 'OOC1C=CC(O)C=CC=1(6982)',
    structure = SMILES('OOC1C=CC(O)C=CC=1'),
    E0 = (-101.728,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.23152,0.104069,-0.000103631,5.09225e-08,-9.76411e-12,-12037.4,31.434], Tmin=(100,'K'), Tmax=(1274.39,'K')), NASAPolynomial(coeffs=[24.1981,0.0242519,-9.68408e-06,1.77629e-09,-1.23026e-13,-18518.9,-97.4154], Tmin=(1274.39,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-101.728,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3,5-Cycloheptatriene)"""),
)

species(
    label = 'OOC1C=C=CC(O)C=C1(6983)',
    structure = SMILES('OOC1C=C=CC(O)C=C1'),
    E0 = (31.4669,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0251273,0.0751717,-3.94843e-05,5.45551e-10,3.78505e-12,3940.59,30.4797], Tmin=(100,'K'), Tmax=(1166.32,'K')), NASAPolynomial(coeffs=[18.3157,0.0343358,-1.53437e-05,2.96759e-09,-2.11008e-13,-1838.47,-67.2597], Tmin=(1166.32,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(31.4669,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + ring(1_2_cycloheptadiene)"""),
)

species(
    label = 'OC1C=CC2OC2C=C1(6984)',
    structure = SMILES('OC1C=CC2OC2C=C1'),
    E0 = (-100.684,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.91142,0.0123537,0.000142126,-1.901e-07,7.13221e-11,-12004.2,25.1155], Tmin=(100,'K'), Tmax=(982.267,'K')), NASAPolynomial(coeffs=[19.2309,0.0272311,-1.10147e-05,2.3546e-09,-1.89058e-13,-19526.9,-79.104], Tmin=(982.267,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-100.684,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(403.252,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(s2_3_7_ane) - ring(Cycloheptane) - ring(Ethylene_oxide) + ring(1,4-Cycloheptadiene) + ring(Ethylene_oxide)"""),
)

species(
    label = '[O]O[CH]C1C=CC(O)C=C1(6985)',
    structure = SMILES('[O]O[CH]C1C=CC(O)C=C1'),
    E0 = (134.679,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,3025,407.5,1350,352.5,492.5,1135,1000,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.223014,0.0845706,-7.19553e-05,3.28646e-08,-6.29062e-12,16332.8,31.8622], Tmin=(100,'K'), Tmax=(1212.91,'K')), NASAPolynomial(coeffs=[13.2984,0.0414497,-1.86277e-05,3.55344e-09,-2.49115e-13,13160.9,-33.7429], Tmin=(1212.91,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(134.679,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cyclohexadiene) + radical(CCsJOOH) + radical(ROOJ)"""),
)

species(
    label = 'OC1C=[C]C=CC=C1(2104)',
    structure = SMILES('OC1C=[C]C=CC=C1'),
    E0 = (186.666,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (107.13,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.190747,0.0707046,-3.95272e-05,-9.3074e-09,1.14796e-11,22599.7,22.6339], Tmin=(100,'K'), Tmax=(956.488,'K')), NASAPolynomial(coeffs=[20.1867,0.0180949,-5.65793e-06,9.84399e-10,-7.05914e-14,17355.9,-80.3612], Tmin=(956.488,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(186.666,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(353.365,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3,5-Cycloheptatriene) + radical(C=CJC=C)"""),
)

species(
    label = 'OC1C=CC2OOC2C=C1(6986)',
    structure = SMILES('OC1C=CC2OOC2C=C1'),
    E0 = (-182.241,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.898982,0.0900909,-5.3544e-05,-6.96193e-10,7.24867e-12,-21727,3.93891], Tmin=(100,'K'), Tmax=(1073.07,'K')), NASAPolynomial(coeffs=[24.7079,0.0276874,-1.25105e-05,2.51199e-09,-1.85377e-13,-29125.4,-130.271], Tmin=(1073.07,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-182.241,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(428.195,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(12dioxetane) + ring(1,4-Cycloheptadiene) + ring(12dioxetane)"""),
)

species(
    label = '[O]C1[CH]C=CC(O)C=C1(6987)',
    structure = SMILES('[O]C1[CH]C=CC(O)C=C1'),
    E0 = (40.2126,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.22014,-0.00929148,0.000291144,-4.2061e-07,1.75043e-10,5002.44,32.5741], Tmin=(100,'K'), Tmax=(910.834,'K')), NASAPolynomial(coeffs=[47.8629,-0.0308836,2.49303e-05,-4.88371e-09,3.12178e-13,-11095.4,-229.82], Tmin=(910.834,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(40.2126,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(403.252,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(CC(C)OJ) + radical(C=CCJC(O)C=C)"""),
)

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 = '[O]OC1C=CC=CC=C1(2671)',
    structure = SMILES('[O]OC1C=CC=CC=C1'),
    E0 = (211.18,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (123.129,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.187597,0.0780105,-4.80084e-05,-2.42041e-09,8.6881e-12,25562.4,25.9165], Tmin=(100,'K'), Tmax=(991.15,'K')), NASAPolynomial(coeffs=[21.5287,0.0208399,-7.59969e-06,1.41639e-09,-1.03026e-13,19760.9,-86.2089], Tmin=(991.15,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.18,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3,5-Cycloheptatriene) + radical(ROOJ)"""),
)

species(
    label = 'OOC1[C]=C[CH]C(O)C=C1(6988)',
    structure = SMILES('OOC1[C]=C[CH]C(O)C=C1'),
    E0 = (119.199,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.320137,0.0165745,0.000228038,-3.56172e-07,1.51649e-10,14528.9,37.2313], Tmin=(100,'K'), Tmax=(913.253,'K')), NASAPolynomial(coeffs=[48.0932,-0.0250492,2.10921e-05,-4.12752e-09,2.61585e-13,-1186.91,-227.181], Tmin=(913.253,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(119.199,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(Cds_S) + radical(C=CCJC(O)C=C)"""),
)

species(
    label = '[O]OC1C=CC2C(O)[CH]C12(6989)',
    structure = SMILES('[O]OC1C=CC2C(O)[CH]C12'),
    E0 = (202.947,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.527469,0.0569938,1.6258e-05,-6.22803e-08,2.74849e-11,24551.1,31.4855], Tmin=(100,'K'), Tmax=(998.024,'K')), NASAPolynomial(coeffs=[18.6568,0.0299876,-1.17702e-05,2.2778e-09,-1.68167e-13,18658.7,-67.3333], Tmin=(998.024,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(202.947,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_5_ene_1) + radical(CCJCO) + radical(ROOJ)"""),
)

species(
    label = '[O]OC1[CH]C2C(O)C2C=C1(6990)',
    structure = SMILES('[O]OC1[CH]C2C(O)C2C=C1'),
    E0 = (184.605,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.235583,0.0675543,-1.74426e-05,-2.51224e-08,1.38623e-11,22351.6,31.9059], Tmin=(100,'K'), Tmax=(1033.89,'K')), NASAPolynomial(coeffs=[17.8547,0.0319475,-1.30213e-05,2.48654e-09,-1.79056e-13,16968.2,-62.0991], Tmin=(1033.89,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(184.605,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_3_6_ene_1) + radical(CCJCOOH) + radical(ROOJ)"""),
)

species(
    label = 'OC1[CH][CH]C2OOC2C=C1(6991)',
    structure = SMILES('OC1[CH][CH]C2OOC2C=C1'),
    E0 = (110.099,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.25371,0.100261,-8.49885e-05,3.22687e-08,-4.14443e-12,13443.9,8.41882], Tmin=(100,'K'), Tmax=(1191.43,'K')), NASAPolynomial(coeffs=[25.4272,0.0263423,-1.16373e-05,2.255e-09,-1.6108e-13,5974.91,-129.638], Tmin=(1191.43,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(110.099,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(428.195,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(12dioxetane) + ring(Cycloheptene) + ring(12dioxetane) + radical(CCJCO) + radical(CCJCOOH)"""),
)

species(
    label = '[CH]=CC(C=CC=CO)O[O](6992)',
    structure = SMILES('[CH]=CC(C=CC=CO)O[O]'),
    E0 = (224.502,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,3120,650,792.5,1650,1380,1390,370,380,2900,435,2995,3002.5,3010,3017.5,3025,975,981.25,987.5,993.75,1000,1300,1318.75,1337.5,1356.25,1375,400,425,450,475,500,1630,1642.5,1655,1667.5,1680,3615,1277.5,1000,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.915882,'amu*angstrom^2'), symmetry=1, barrier=(21.0579,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.915756,'amu*angstrom^2'), symmetry=1, barrier=(21.055,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.915926,'amu*angstrom^2'), symmetry=1, barrier=(21.0589,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.915662,'amu*angstrom^2'), symmetry=1, barrier=(21.0529,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.91577,'amu*angstrom^2'), symmetry=1, barrier=(21.0554,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.08056,0.111426,-0.00011711,5.88298e-08,-1.11434e-11,27239.3,42.154], Tmin=(100,'K'), Tmax=(1431.74,'K')), NASAPolynomial(coeffs=[29.5315,0.0125199,-2.39426e-06,2.49092e-10,-1.24938e-14,19272.5,-117.911], Tmin=(1431.74,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(224.502,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(Cds_P) + radical(ROOJ)"""),
)

species(
    label = 'OC1C=CC2C=CC1O2(6993)',
    structure = SMILES('OC1C=CC2C=CC1O2'),
    E0 = (-131.909,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.4491,0.0296172,8.52942e-05,-1.28664e-07,4.91632e-11,-15749.8,24.7006], Tmin=(100,'K'), Tmax=(999.877,'K')), NASAPolynomial(coeffs=[18.2904,0.0284302,-1.22172e-05,2.5544e-09,-1.98193e-13,-22426.1,-73.0915], Tmin=(999.877,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-131.909,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(403.252,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s3_5_6_diene_1_5)"""),
)

species(
    label = '[O]OC1C=CC([CH]O)C=C1(6994)',
    structure = SMILES('[O]OC1C=CC([CH]O)C=C1'),
    E0 = (126.395,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,3025,407.5,1350,352.5,3615,1277.5,1000,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.020433,0.0901661,-8.47208e-05,4.2942e-08,-9.01066e-12,15345.1,32.1404], Tmin=(100,'K'), Tmax=(1126.34,'K')), NASAPolynomial(coeffs=[14.0927,0.040045,-1.79714e-05,3.43335e-09,-2.41308e-13,12165.9,-37.6264], Tmin=(1126.34,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(126.395,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cyclohexadiene) + radical(ROOJ) + radical(CCsJOH)"""),
)

species(
    label = 'OC1C=C[C]=CC=C1(2105)',
    structure = SMILES('OC1C=C[C]=CC=C1'),
    E0 = (186.666,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (107.13,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.190747,0.0707046,-3.95272e-05,-9.3074e-09,1.14796e-11,22599.7,22.6339], Tmin=(100,'K'), Tmax=(956.488,'K')), NASAPolynomial(coeffs=[20.1867,0.0180949,-5.65793e-06,9.84399e-10,-7.05914e-14,17355.9,-80.3612], Tmin=(956.488,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(186.666,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(353.365,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3,5-Cycloheptatriene) + radical(C=CJC=C)"""),
)

species(
    label = 'OC1C=CC2C=CC1OO2(6995)',
    structure = SMILES('OC1C=CC2C=CC1OO2'),
    E0 = (-176.326,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (140.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.06753,0.0947236,-6.9633e-05,1.91966e-08,-1.121e-12,-21011,3.60985], Tmin=(100,'K'), Tmax=(1336.97,'K')), NASAPolynomial(coeffs=[28.893,0.0253549,-1.45455e-05,3.06694e-09,-2.25216e-13,-30833.7,-156.408], Tmin=(1336.97,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-176.326,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(428.195,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(12dioxane) + ring(Cycloheptane) + ring(36dihydro12dioxin)"""),
)

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 = (-3.36385,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (99.8462,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (234.798,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (374.354,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (202.042,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (322.014,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (166.703,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (305.753,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (142.239,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (178.018,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (445.313,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (208.643,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (115.513,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (234.133,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (78.0097,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (73.0249,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (110.006,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (182.073,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (167.874,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (275.291,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (87.3314,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (143.029,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (46.1279,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (274.887,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (74.8832,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (21.6094,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (36.6296,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (126.34,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (257.889,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (175.293,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (4.92047,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (139.75,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (246.492,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (276.7,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (209.625,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS36',
    E0 = (356.151,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS37',
    E0 = (180.27,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS38',
    E0 = (383.641,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS39',
    E0 = (333.693,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS40',
    E0 = (340.806,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS41',
    E0 = (225.387,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS42',
    E0 = (189.482,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS43',
    E0 = (245.368,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS44',
    E0 = (179.013,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS45',
    E0 = (173.456,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS46',
    E0 = (99.8462,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS47',
    E0 = (246.179,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS48',
    E0 = (31.1542,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS49',
    E0 = (31.1542,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS50',
    E0 = (78.8804,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS51',
    E0 = (281.153,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS52',
    E0 = (175.293,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS53',
    E0 = (4.16735,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS54',
    E0 = (122.58,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS55',
    E0 = (271.524,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS56',
    E0 = (411.079,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS57',
    E0 = (33.3615,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS58',
    E0 = (172.825,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS59',
    E0 = (358.739,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS60',
    E0 = (198.155,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS61',
    E0 = (342.479,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS62',
    E0 = (350.429,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS63',
    E0 = (178.965,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS64',
    E0 = (245.368,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS65',
    E0 = (445.313,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS66',
    E0 = (152.239,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS67',
    E0 = (270.858,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS68',
    E0 = (244.456,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS69',
    E0 = (93.4195,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS70',
    E0 = (296.44,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS71',
    E0 = (183.931,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS72',
    E0 = (80.7882,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS73',
    E0 = (278.682,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS74',
    E0 = (209.37,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS75',
    E0 = (312.016,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS76',
    E0 = (126.764,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS77',
    E0 = (189.509,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS78',
    E0 = (82.8533,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS79',
    E0 = (311.612,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS80',
    E0 = (111.609,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS81',
    E0 = (58.3348,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS82',
    E0 = (73.355,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS83',
    E0 = (163.066,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS84',
    E0 = (294.614,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS85',
    E0 = (212.019,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS86',
    E0 = (41.6458,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS87',
    E0 = (283.217,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS88',
    E0 = (218.534,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS89',
    E0 = (247.323,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS90',
    E0 = (358.739,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS91',
    E0 = (335.556,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS92',
    E0 = (342.479,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS93',
    E0 = (291.096,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS94',
    E0 = (178.965,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS95',
    E0 = (245.368,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS96',
    E0 = (498.303,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS97',
    E0 = (207.953,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS98',
    E0 = (190.926,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS99',
    E0 = (121.163,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS100',
    E0 = (258.622,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS101',
    E0 = (51.1435,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS102',
    E0 = (118.309,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS103',
    E0 = (286.33,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS104',
    E0 = (212.019,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS105',
    E0 = (40.8927,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['O2(2)(2)', 'C7H8O(577)(576)'],
    products = ['S(580)(579)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(0.676919,'m^3/(mol*s)'), n=2.24862, Ea=(54.3131,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-CdH_Cds-CdH;YJ] for rate rule [Cds-CdH_Cds-CdH;O2b]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond
Ea raised from 40.3 to 54.3 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction2',
    reactants = ['S(580)(579)'],
    products = ['O[C]1CC=CC2[CH]C1OO2(6916)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(2.01e+07,'s^-1'), n=0.9, Ea=(103.21,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6;doublebond_intra_NdNd_pri;radadd_intra] for rate rule [R6;doublebond_intra_NdNd_pri;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)(3)', '[O]OC1C=CCC(O)=CC=1(6917)'],
    products = ['S(580)(579)'],
    transitionState = 'TS3',
    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-CdOs_Cds;HJ]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)(3)', '[O]OC1C=C=C(O)CC=C1(6918)'],
    products = ['S(580)(579)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(5.46e+08,'cm^3/(mol*s)'), n=1.64, Ea=(15.8155,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2714 used for Ca_Cds-CsH;HJ
Exact match found for rate rule [Ca_Cds-CsH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['[O]O[C]1C=CCC(O)=CC1(6919)'],
    products = ['S(580)(579)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(11288.6,'s^-1'), n=2.7035, Ea=(123.199,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;C_rad_out_noH;Cs_H_out_H/Cd] for rate rule [R2H_S;C_rad_out_OneDe/O;Cs_H_out_H/Cd]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction6',
    reactants = ['[O]OC1C=CCC(O)=[C]C1(6920)'],
    products = ['S(580)(579)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(2.66329e+10,'s^-1'), n=0.993, Ea=(157.679,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_S;Cd_rad_out_Cd;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction7',
    reactants = ['OO[C]1[CH]C=C(O)CC=C1(6921)'],
    products = ['S(580)(579)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(40813.3,'s^-1'), n=2.17068, Ea=(135.172,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3H_SS;Y_rad_out;O_H_out] + [R3H_SS_O;Y_rad_out;XH_out] for rate rule [R3H_SS_O;Y_rad_out;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[O]OC1[C]=CCC(O)=CC1(6922)'],
    products = ['S(580)(579)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(3.32e+09,'s^-1'), n=0.99, Ea=(141.419,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3H_SS_Cs;Cd_rad_out_Cd;Cs_H_out_1H] for rate rule [R3H_SS_Cs;Cd_rad_out_Cd;Cs_H_out_H/Cd]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['S(580)(579)'],
    products = ['OOC1[C]=CCC(O)=C[CH]1(6923)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(274,'s^-1'), n=3.09, Ea=(145.603,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 337 used for R4H_SSS_OCs;O_rad_out;Cd_H_out_doubleC
Exact match found for rate rule [R4H_SSS_OCs;O_rad_out;Cd_H_out_doubleC]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[O]OC1C=CCC([O])=CC1(6924)'],
    products = ['S(580)(579)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(2.22e+06,'s^-1','*|/',3), n=1.78, Ea=(113.721,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""From training reaction 289 used for R4H_SDS;O_rad_out;Cs_H_out_H/NonDeC
Exact match found for rate rule [R4H_SDS;O_rad_out;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['[O]OC1C=C[CH]C(O)=CC1(6925)'],
    products = ['S(580)(579)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(2e+10,'s^-1'), n=0, Ea=(418.4,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_SDS;C_rad_out_1H;Cs_H_out_H/NonDeC] for rate rule [R4H_SDS;C_rad_out_H/Cd;Cs_H_out_H/NonDeC]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[O]OC1C=[C]CC(O)=CC1(6926)'],
    products = ['S(580)(579)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(74200,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_DSS;Cd_rad_out_single;Cs_H_out_H/Cd] for rate rule [R4H_DSS;Cd_rad_out_Cs;Cs_H_out_H/Cd]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['OOC1[CH]C=C(O)C[C]=C1(6927)'],
    products = ['S(580)(579)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(136000,'s^-1'), n=1.9199, Ea=(33.0402,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H;Cd_rad_out_single;XH_out] for rate rule [R5H_DSSS;Cd_rad_out_Cs;O_H_out]
Euclidian distance = 3.74165738677
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['OOC1[CH][C]=C(O)CC=C1(6928)'],
    products = ['S(580)(579)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(4.81182e+08,'s^-1'), n=1.25566, Ea=(151.659,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_Cd;XH_out] for rate rule [R5HJ_1;Cd_rad_out_Cd;O_H_out]
Euclidian distance = 2.2360679775
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['S(580)(579)'],
    products = ['OOC1[CH]C=C(O)[CH]C=C1(6929)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(34428.8,'s^-1'), n=1.95377, Ea=(81.3736,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6H;Y_rad_out;Cs_H_out_H/Cd] for rate rule [R6H_RSSMS;O_rad_out;Cs_H_out_H/Cd]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['S(580)(579)'],
    products = ['[O]C1=C[CH]C(C=CC1)OO(6930)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(970995,'s^-1'), n=0.905106, Ea=(76.3888,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7Hall;O_rad_out;XH_out] for rate rule [R7HJ_3;O_rad_out;O_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['O2(2)(2)', 'O[C]1C=C[CH]C=CC1(2055)'],
    products = ['S(580)(579)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(2.30125e+06,'m^3/(mol*s)'), n=0.185611, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;O2_birad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -25.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction18',
    reactants = ['S(580)(579)'],
    products = ['[O]OC1C=CCC2(O)[CH]C12(6931)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(2.22857e+12,'s^-1'), n=0, Ea=(185.436,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn0c7_beta_short;doublebond_intra_pri;radadd_intra_cs] for rate rule [Rn0c7_beta_short;doublebond_intra_pri_NdNd;radadd_intra_csHCs]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction19',
    reactants = ['S(580)(579)'],
    products = ['[O]OC1[CH]C2CC(O)=CC21(6932)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(5.4227e+18,'s^-1'), n=-0.859165, Ea=(171.238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn0c7_gamma_short;doublebond_intra_pri;radadd_intra_cs] for rate rule [Rn0c7_gamma_short;doublebond_intra_pri_HNd_Cs;radadd_intra_csHCd]
Euclidian distance = 2.82842712475
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction20',
    reactants = ['S(580)(579)'],
    products = ['OC1=C[CH]C2[CH]C(C1)OO2(6933)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(8.11e+10,'s^-1'), n=0.18, Ea=(278.654,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn2cx_beta;doublebond_intra_pri_HNd_Cs;radadd_intra] for rate rule [Rn2c7_beta_short;doublebond_intra_pri_HNd_Cs;radadd_intra_O]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction21',
    reactants = ['S(580)(579)'],
    products = ['OC12[CH][CH]C(C=CC1)OO2(6934)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(5.83633e+10,'s^-1'), n=0.345735, Ea=(90.6953,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_cyclic;doublebond_intra_pri;radadd_intra] for rate rule [Rn2c7_gamma_short;doublebond_intra_pri_NdNd;radadd_intra_O]
Euclidian distance = 2.44948974278
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction22',
    reactants = ['S(580)(579)'],
    products = ['[O]OC1C2[CH]CC(O)=CC21(6935)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(2.1e+12,'s^-1'), n=0.14, Ea=(146.393,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn0c7_beta_long_SS_D;doublebond_intra_pri_HNd_Cs;radadd_intra] for rate rule [Rn0c7_beta_long_SS_D;doublebond_intra_pri_HNd_Cs;radadd_intra_csHCs]
Euclidian distance = 3.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction23',
    reactants = ['S(580)(579)'],
    products = ['OC1=C[CH]C2OOC2[CH]C1(6936)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(1.99832e+10,'s^-1'), n=0.37247, Ea=(49.4918,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6plus;doublebond_intra_pri;radadd_intra] for rate rule [Rn2c7_alpha_long;doublebond_intra_pri;radadd_intra_O]
Euclidian distance = 3.16227766017
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction24',
    reactants = ['[CH]=CCC(O)=CC=CO[O](6937)'],
    products = ['S(580)(579)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(2.25555e+08,'s^-1'), n=0.67, Ea=(34.1205,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R7;doublebond_intra_pri;radadd_intra_cdsingleH] + [R7_linear;doublebond_intra_pri_HNd;radadd_intra] for rate rule [R7_linear;doublebond_intra_pri_HNd_O;radadd_intra_cdsingleH]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction25',
    reactants = ['S(580)(579)'],
    products = ['OOC1C=CCC(O)=CC=1(6938)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(2.00399e+09,'s^-1'), n=0.37, Ea=(78.2471,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3;Y_rad;XH_Rrad_De] + [R3radExo;Y_rad;XH_Rrad] for rate rule [R3radExo;Y_rad;XH_Rrad_De]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction26',
    reactants = ['S(580)(579)'],
    products = ['OOC1C=C=C(O)CC=C1(6939)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(2.1261e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad] for rate rule [R5radEndo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction27',
    reactants = ['S(580)(579)'],
    products = ['O2(S)(162)(161)', 'C7H8O(577)(576)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(39.9935,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ]
Euclidian distance = 0
family: 1,4_Linear_birad_scission
Ea raised from 0.0 to 40.0 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction28',
    reactants = ['S(580)(579)'],
    products = ['O(4)(4)', 'S(597)(596)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(3.27e+09,'s^-1'), n=1.06, Ea=(129.704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R2OO_S;C_sec_rad_intra;OOJ] for rate rule [R2OO_S;C_rad/H/OneDe_intra;OOJ]
Euclidian distance = 1.0
family: Cyclic_Ether_Formation"""),
)

reaction(
    label = 'reaction29',
    reactants = ['[O]O[CH]C1C=CCC(O)=C1(6940)'],
    products = ['S(580)(579)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(6.55606e+10,'s^-1'), n=0.64, Ea=(159.935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-HC)CJ;CsJ;C]
Euclidian distance = 0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction30',
    reactants = ['S(580)(579)'],
    products = ['HO2(8)(9)', 'OC1=CC=C[C]=CC1(2126)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(3.63e+09,'s^-1'), n=1.11, Ea=(178.657,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [R2OO_0H]
Euclidian distance = 0
family: HO2_Elimination_from_PeroxyRadical"""),
)

reaction(
    label = 'reaction31',
    reactants = ['S(580)(579)'],
    products = ['OC1=CC2OOC2C=CC1(6941)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_SSS;Y_rad_out;Cpri_rad_out_single] for rate rule [R4_SSS;O_rad;Cpri_rad_out_H/OneDe]
Euclidian distance = 2.2360679775
family: Birad_recombination"""),
)

reaction(
    label = 'reaction32',
    reactants = ['S(580)(579)'],
    products = ['[O]OC1[CH]CC(=O)CC=C1(6942)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(4235.27,'s^-1'), n=2.8, Ea=(143.114,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R_ROR;R1_doublebond;R2_doublebond_CsC;R_O_H]
Euclidian distance = 0
family: ketoenol"""),
)

reaction(
    label = 'reaction33',
    reactants = ['O(4)(4)', '[O]C1[CH]C=C(O)CC=C1(6943)'],
    products = ['S(580)(579)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(1355.7,'m^3/(mol*s)'), n=1.40819, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 3 used for O_rad/NonDe;O_birad
Exact match found for rate rule [O_rad/NonDe;O_birad]
Euclidian distance = 0
family: Birad_R_Recombination
Ea raised from -12.0 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction34',
    reactants = ['H(3)(3)', '[O]OC1C=CCC(=O)C=C1(6944)'],
    products = ['S(580)(579)'],
    transitionState = 'TS34',
    kinetics = Arrhenius(A=(6.39e+06,'cm^3/(mol*s)'), n=2.09, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2835 used for Od_CO-CdCs;HJ
Exact match found for rate rule [Od_CO-CdCs;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction35',
    reactants = ['H(3)(3)', 'S(497)(496)'],
    products = ['S(580)(579)'],
    transitionState = 'TS35',
    kinetics = Arrhenius(A=(57.8853,'m^3/(mol*s)'), n=1.77227, Ea=(0.545964,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-CdH_Cds-OneDe;HJ] for rate rule [Cds-CdH_Cds-CdOs;HJ]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction36',
    reactants = ['[O]OC1C=CCC([O])C=C1(6945)'],
    products = ['S(580)(579)'],
    transitionState = 'TS36',
    kinetics = Arrhenius(A=(1.52488e+09,'s^-1'), n=1.21745, Ea=(162.572,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Y_rad_out;Cs_H_out_Cd] for rate rule [R2H_S;O_rad_out;Cs_H_out_Cd]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction37',
    reactants = ['S(641)(640)'],
    products = ['S(580)(579)'],
    transitionState = 'TS37',
    kinetics = Arrhenius(A=(2.84983e+09,'s^-1'), n=1.0375, Ea=(146.909,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_S;C_rad_out_H/Cd;Cs_H_out_Cd]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction38',
    reactants = ['[O]OC1C=[C]C(O)CC=C1(6946)'],
    products = ['S(580)(579)'],
    transitionState = 'TS38',
    kinetics = Arrhenius(A=(3.677e+10,'s^-1'), n=0.839, Ea=(182.581,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Cd_rad_out_Cd;Cs_H_out_noH] for rate rule [R2H_S;Cd_rad_out_Cd;Cs_H_out_NDMustO]
Euclidian distance = 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction39',
    reactants = ['[O]OC1C=[C]CC(O)C=C1(6947)'],
    products = ['S(580)(579)'],
    transitionState = 'TS39',
    kinetics = Arrhenius(A=(1.1e+10,'s^-1'), n=0.78, Ea=(132.633,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3H_SS_Cs;Cd_rad_out_Cd;Cs_H_out_noH] for rate rule [R3H_SS_Cs;Cd_rad_out_Cd;Cs_H_out_Cd]
Euclidian distance = 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction40',
    reactants = ['[O]OC1[C]=CC(O)CC=C1(6948)'],
    products = ['S(580)(579)'],
    transitionState = 'TS40',
    kinetics = Arrhenius(A=(8.05e+09,'s^-1'), n=0.86, Ea=(139.746,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3H_DS;Cd_rad_out_Cs;Cs_H_out_NonDe] for rate rule [R3H_DS;Cd_rad_out_Cs;Cs_H_out_NDMustO]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction41',
    reactants = ['S(580)(579)'],
    products = ['OOC1[C]=C[C](O)CC=C1(6949)'],
    transitionState = 'TS41',
    kinetics = Arrhenius(A=(274,'s^-1'), n=3.09, Ea=(228.75,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 337 used for R4H_SSS_OCs;O_rad_out;Cd_H_out_doubleC
Exact match found for rate rule [R4H_SSS_OCs;O_rad_out;Cd_H_out_doubleC]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction42',
    reactants = ['[O]O[C]1C=CCC(O)C=C1(6950)'],
    products = ['S(580)(579)'],
    transitionState = 'TS42',
    kinetics = Arrhenius(A=(1.86e+10,'s^-1'), n=0.58, Ea=(109.579,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H;C_rad_out_single;Cs_H_out_NonDe] for rate rule [R4H_SDS;C_rad_out_OneDe/O;Cs_H_out_NDMustO]
Euclidian distance = 3.74165738677
family: intra_H_migration"""),
)

reaction(
    label = 'reaction43',
    reactants = ['[O]OC1[C]=CCC(O)C=C1(6951)'],
    products = ['S(580)(579)'],
    transitionState = 'TS43',
    kinetics = Arrhenius(A=(37100,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_DSS;Cd_rad_out_single;Cs_H_out] for rate rule [R4H_DSS;Cd_rad_out_Cs;Cs_H_out_Cd]
Euclidian distance = 3.60555127546
family: intra_H_migration"""),
)

reaction(
    label = 'reaction44',
    reactants = ['S(580)(579)'],
    products = ['[O]OC1C=CC2(O)C[CH]C12(6952)'],
    transitionState = 'TS44',
    kinetics = Arrhenius(A=(5.4227e+18,'s^-1'), n=-0.859165, Ea=(182.377,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn0c7_gamma_short;doublebond_intra_pri;radadd_intra_cs] for rate rule [Rn0c7_gamma_short;doublebond_intra_pri_HNd_Cs;radadd_intra_csNdCd]
Euclidian distance = 2.82842712475
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction45',
    reactants = ['S(580)(579)'],
    products = ['[O]OC1[CH]C2CC2(O)C=C1(6953)'],
    transitionState = 'TS45',
    kinetics = Arrhenius(A=(2.1e+12,'s^-1'), n=0.14, Ea=(176.82,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn0c7_beta_long_SS_D;doublebond_intra_pri_HNd_Cs;radadd_intra] for rate rule [Rn0c7_beta_long_SS_D;doublebond_intra_pri_HNd_Cs;radadd_intra_csNdNd]
Euclidian distance = 2.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction46',
    reactants = ['S(580)(579)'],
    products = ['O[C]1[CH]C2OOC2C=CC1(6954)'],
    transitionState = 'TS46',
    kinetics = Arrhenius(A=(1.99832e+10,'s^-1'), n=0.37247, Ea=(103.21,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6plus;doublebond_intra_pri;radadd_intra] for rate rule [Rn2c7_alpha_long;doublebond_intra_pri;radadd_intra_O]
Euclidian distance = 3.16227766017
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction47',
    reactants = ['[CH]=CC(C=CC(=C)O)O[O](6955)'],
    products = ['S(580)(579)'],
    transitionState = 'TS47',
    kinetics = Arrhenius(A=(185000,'s^-1'), n=1.07, Ea=(26.7776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [R7_linear;doublebond_intra_secNd_2H;radadd_intra] for rate rule [R7_linear;doublebond_intra_secNd_2H;radadd_intra_cdsingleH]
Euclidian distance = 2.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction48',
    reactants = ['S(580)(579)'],
    products = ['OOC1C=CC=C(O)C=C1(6956)'],
    transitionState = 'TS48',
    kinetics = Arrhenius(A=(6.42e+09,'s^-1'), n=0.137, Ea=(34.518,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6;Y_rad;XH_Rrad_NDe] for rate rule [R6radExo;Y_rad;XH_Rrad_NDe]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction49',
    reactants = ['S(580)(579)'],
    products = ['O=C1C=CC(C=CC1)OO(6957)'],
    transitionState = 'TS49',
    kinetics = Arrhenius(A=(3.21e+09,'s^-1'), n=0.137, Ea=(34.518,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7;Y_rad;XH_Rrad_NDe] for rate rule [R7radEndo;Y_rad;XH_Rrad_NDe]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction50',
    reactants = ['S(580)(579)'],
    products = ['O(4)(4)', 'OC12C=CC(C=CC1)O2(6958)'],
    transitionState = 'TS50',
    kinetics = Arrhenius(A=(2.57e+10,'s^-1'), n=0, Ea=(82.2443,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4OO;C_rad/NonDeC_intra;OO] for rate rule [R4OO_SDS;C_rad/NDMustO_intra;OOJ]
Euclidian distance = 1.73205080757
family: Cyclic_Ether_Formation"""),
)

reaction(
    label = 'reaction51',
    reactants = ['[CH2]C1(O)C=CC(C=C1)O[O](6959)'],
    products = ['S(580)(579)'],
    transitionState = 'TS51',
    kinetics = Arrhenius(A=(2.66e+08,'s^-1'), n=1.36, Ea=(157.318,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ-HH;C]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction52',
    reactants = ['S(580)(579)'],
    products = ['HO2(8)(9)', 'OC1=C[C]=CC=CC1(2128)'],
    transitionState = 'TS52',
    kinetics = Arrhenius(A=(3.63e+09,'s^-1'), n=1.11, Ea=(178.657,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [R2OO_0H]
Euclidian distance = 0
family: HO2_Elimination_from_PeroxyRadical"""),
)

reaction(
    label = 'reaction53',
    reactants = ['S(580)(579)'],
    products = ['OC12C=CC(C=CC1)OO2(6960)'],
    transitionState = 'TS53',
    kinetics = Arrhenius(A=(2e+12,'s^-1'), n=0, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_SSSDS;Y_rad_out;Cpri_rad_out_single] for rate rule [R6_SSSDS;O_rad;Cpri_rad_out_NDMustO]
Euclidian distance = 3.16227766017
family: Birad_recombination"""),
)

reaction(
    label = 'reaction54',
    reactants = ['S(641)(640)'],
    products = ['OC1[CH]C2[CH]C(C=C1)OO2(6961)'],
    transitionState = 'TS54',
    kinetics = Arrhenius(A=(1.72e+06,'s^-1'), n=1.2, Ea=(89.218,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6;doublebond_intra_HNd_pri;radadd_intra] for rate rule [R6;doublebond_intra_HNd_pri;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction55',
    reactants = ['H(3)(3)', '[O]OC1C=CC(O)C=CC=1(6962)'],
    products = ['S(641)(640)'],
    transitionState = 'TS55',
    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-CdOs_Cds;HJ]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction56',
    reactants = ['H(3)(3)', '[O]OC1C=C=CC(O)C=C1(6963)'],
    products = ['S(641)(640)'],
    transitionState = 'TS56',
    kinetics = Arrhenius(A=(5.46e+08,'cm^3/(mol*s)'), n=1.64, Ea=(15.8155,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2714 used for Ca_Cds-CsH;HJ
Exact match found for rate rule [Ca_Cds-CsH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction57',
    reactants = ['O2(2)(2)', 'C7H8O(576)(575)'],
    products = ['S(641)(640)'],
    transitionState = 'TS57',
    kinetics = Arrhenius(A=(1.35384,'m^3/(mol*s)'), n=2.24862, Ea=(54.3131,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-CdH_Cds-CdH;YJ] for rate rule [Cds-CdH_Cds-CdH;O2b]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 4.0
family: R_Addition_MultipleBond
Ea raised from 40.3 to 54.3 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction58',
    reactants = ['[O]O[C]1C=CC(O)C=CC1(6964)'],
    products = ['S(641)(640)'],
    transitionState = 'TS58',
    kinetics = Arrhenius(A=(11288.6,'s^-1'), n=2.7035, Ea=(123.199,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;C_rad_out_noH;Cs_H_out_H/Cd] for rate rule [R2H_S;C_rad_out_OneDe/O;Cs_H_out_H/Cd]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction59',
    reactants = ['[O]OC1C=CC(O)C=[C]C1(6965)'],
    products = ['S(641)(640)'],
    transitionState = 'TS59',
    kinetics = Arrhenius(A=(2.66329e+10,'s^-1'), n=0.993, Ea=(157.679,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_S;Cd_rad_out_Cd;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction60',
    reactants = ['S(641)(640)'],
    products = ['OO[C]1[CH]C=CC(O)C=C1(6966)'],
    transitionState = 'TS60',
    kinetics = Arrhenius(A=(2.83109e+08,'s^-1'), n=1.32333, Ea=(164.794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_O;O_rad_out;XH_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction61',
    reactants = ['[O]OC1[C]=CC(O)C=CC1(6967)'],
    products = ['S(641)(640)'],
    transitionState = 'TS61',
    kinetics = Arrhenius(A=(3.32e+09,'s^-1'), n=0.99, Ea=(141.419,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3H_SS_Cs;Cd_rad_out_Cd;Cs_H_out_1H] for rate rule [R3H_SS_Cs;Cd_rad_out_Cd;Cs_H_out_H/Cd]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction62',
    reactants = ['[O]OC1C=CC(O)[C]=CC1(6968)'],
    products = ['S(641)(640)'],
    transitionState = 'TS62',
    kinetics = Arrhenius(A=(1.182e+10,'s^-1'), n=0.86, Ea=(149.369,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 200 used for R3H_DS;Cd_rad_out_Cs;Cs_H_out_H/NonDeC
Exact match found for rate rule [R3H_DS;Cd_rad_out_Cs;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction63',
    reactants = ['S(641)(640)'],
    products = ['OOC1[C]=CC(O)C=C[CH]1(6969)'],
    transitionState = 'TS63',
    kinetics = Arrhenius(A=(274,'s^-1'), n=3.09, Ea=(145.603,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 337 used for R4H_SSS_OCs;O_rad_out;Cd_H_out_doubleC
Exact match found for rate rule [R4H_SSS_OCs;O_rad_out;Cd_H_out_doubleC]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction64',
    reactants = ['[O]OC1C=[C]C(O)C=CC1(6970)'],
    products = ['S(641)(640)'],
    transitionState = 'TS64',
    kinetics = Arrhenius(A=(74200,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_DSS;Cd_rad_out_single;Cs_H_out_H/Cd] for rate rule [R4H_DSS;Cd_rad_out_Cs;Cs_H_out_H/Cd]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction65',
    reactants = ['[O]OC1[CH]C=C(O)C=CC1(6661)'],
    products = ['S(641)(640)'],
    transitionState = 'TS65',
    kinetics = Arrhenius(A=(2e+10,'s^-1'), n=0, Ea=(418.4,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_SDS;C_rad_out_single;Cs_H_out_H/NonDeC] for rate rule [R4H_SDS;C_rad_out_OneDe/O;Cs_H_out_H/NonDeC]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction66',
    reactants = ['OOC1[CH]C=CC(O)[C]=C1(6971)'],
    products = ['S(641)(640)'],
    transitionState = 'TS66',
    kinetics = Arrhenius(A=(136000,'s^-1'), n=1.9199, Ea=(33.0402,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H;Cd_rad_out_single;XH_out] for rate rule [R5H_DSSS;Cd_rad_out_Cs;O_H_out]
Euclidian distance = 3.74165738677
family: intra_H_migration"""),
)

reaction(
    label = 'reaction67',
    reactants = ['OOC1[CH][C]=CC(O)C=C1(6972)'],
    products = ['S(641)(640)'],
    transitionState = 'TS67',
    kinetics = Arrhenius(A=(4.81182e+08,'s^-1'), n=1.25566, Ea=(151.659,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_Cd;XH_out] for rate rule [R5HJ_1;Cd_rad_out_Cd;O_H_out]
Euclidian distance = 2.2360679775
family: intra_H_migration"""),
)

reaction(
    label = 'reaction68',
    reactants = ['[O]OC1C=CC([O])C=CC1(3361)'],
    products = ['S(641)(640)'],
    transitionState = 'TS68',
    kinetics = Arrhenius(A=(1.19599e+09,'s^-1'), n=0.63, Ea=(50.8774,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H;O_rad_out;Cs_H_out_H/NonDeC] for rate rule [R5H_SSMS;O_rad_out;Cs_H_out_H/NonDeC]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction69',
    reactants = ['S(641)(640)'],
    products = ['OOC1[CH]C=C(O)[CH]C=C1(6929)'],
    transitionState = 'TS69',
    kinetics = Arrhenius(A=(7.17567e+06,'s^-1'), n=0.893719, Ea=(60.0579,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6H;O_rad_out;Cs_H_out_noH] for rate rule [R6H_RSSMS;O_rad_out;Cs_H_out_noH]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction70',
    reactants = ['OOC1[CH]C=[C]C(O)C=C1(6973)'],
    products = ['S(641)(640)'],
    transitionState = 'TS70',
    kinetics = Arrhenius(A=(8.44313e+09,'s^-1'), n=0.985167, Ea=(177.241,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_Cs;XH_out] for rate rule [R6HJ_2;Cd_rad_out_Cs;O_H_out]
Euclidian distance = 2.2360679775
family: intra_H_migration"""),
)

reaction(
    label = 'reaction71',
    reactants = ['[O]C1C=C[CH]C(C=C1)OO(6974)'],
    products = ['S(641)(640)'],
    transitionState = 'TS71',
    kinetics = Arrhenius(A=(627096,'s^-1'), n=1.03067, Ea=(72.2138,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7H;O_rad_out;XH_out] for rate rule [R7H;O_rad_out;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction72',
    reactants = ['O2(2)(2)', 'OC1[CH]C=C[CH]C=C1(1540)'],
    products = ['S(641)(640)'],
    transitionState = 'TS72',
    kinetics = Arrhenius(A=(4.6025e+06,'m^3/(mol*s)'), n=0.185611, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;O2_birad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: R_Recombination
Ea raised from -25.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction73',
    reactants = ['S(641)(640)'],
    products = ['[O]OC1C=CC(O)C2[CH]C12(6975)'],
    transitionState = 'TS73',
    kinetics = Arrhenius(A=(4.00063e+13,'s^-1'), n=-0.283562, Ea=(245.321,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn0cx_beta;doublebond_intra_pri_HNd_Cs;radadd_intra_cs] for rate rule [Rn0c7_beta_short;doublebond_intra_pri_HNd_Cs;radadd_intra_csHCs]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction74',
    reactants = ['S(641)(640)'],
    products = ['[O]OC1[CH]C2C(O)C=CC12(6976)'],
    transitionState = 'TS74',
    kinetics = Arrhenius(A=(5.4227e+18,'s^-1'), n=-0.859165, Ea=(176.008,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn0c7_gamma_short;doublebond_intra_pri;radadd_intra_cs] for rate rule [Rn0c7_gamma_short;doublebond_intra_pri_HNd_Cs;radadd_intra_csHCd]
Euclidian distance = 2.82842712475
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction75',
    reactants = ['S(641)(640)'],
    products = ['OC1C=C[CH]C2[CH]C1OO2(6977)'],
    transitionState = 'TS75',
    kinetics = Arrhenius(A=(8.11e+10,'s^-1'), n=0.18, Ea=(278.654,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn2cx_beta;doublebond_intra_pri_HNd_Cs;radadd_intra] for rate rule [Rn2c7_beta_short;doublebond_intra_pri_HNd_Cs;radadd_intra_O]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction76',
    reactants = ['S(641)(640)'],
    products = ['OC1C=CC2[CH][CH]C1OO2(6978)'],
    transitionState = 'TS76',
    kinetics = Arrhenius(A=(1.42658e+11,'s^-1'), n=0.0609759, Ea=(93.402,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_cyclic;doublebond_intra_pri_HNd_Cs;radadd_intra] for rate rule [Rn2c7_gamma_short;doublebond_intra_pri_HNd_Cs;radadd_intra_O]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction77',
    reactants = ['S(641)(640)'],
    products = ['[O]OC1C2[CH]C(O)C=CC21(6979)'],
    transitionState = 'TS77',
    kinetics = Arrhenius(A=(2.1e+12,'s^-1'), n=0.14, Ea=(156.148,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn0c7_beta_long_SS_D;doublebond_intra_pri_HNd_Cs;radadd_intra] for rate rule [Rn0c7_beta_long_SS_D;doublebond_intra_pri_HNd_Cs;radadd_intra_csHCs]
Euclidian distance = 3.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction78',
    reactants = ['S(641)(640)'],
    products = ['OC1[CH]C2OOC2[CH]C=C1(6980)'],
    transitionState = 'TS78',
    kinetics = Arrhenius(A=(1.99832e+10,'s^-1'), n=0.37247, Ea=(49.4918,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6plus;doublebond_intra_pri;radadd_intra] for rate rule [Rn2c7_alpha_long;doublebond_intra_pri;radadd_intra_O]
Euclidian distance = 3.16227766017
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction79',
    reactants = ['[CH]=CC(O)C=CC=CO[O](6981)'],
    products = ['S(641)(640)'],
    transitionState = 'TS79',
    kinetics = Arrhenius(A=(2.25555e+08,'s^-1'), n=0.67, Ea=(34.1205,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R7;doublebond_intra_pri;radadd_intra_cdsingleH] + [R7_linear;doublebond_intra_pri_HNd;radadd_intra] for rate rule [R7_linear;doublebond_intra_pri_HNd_O;radadd_intra_cdsingleH]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction80',
    reactants = ['S(641)(640)'],
    products = ['OOC1C=CC(O)C=CC=1(6982)'],
    transitionState = 'TS80',
    kinetics = Arrhenius(A=(2.00399e+09,'s^-1'), n=0.37, Ea=(78.2471,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3;Y_rad;XH_Rrad_De] + [R3radExo;Y_rad;XH_Rrad] for rate rule [R3radExo;Y_rad;XH_Rrad_De]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction81',
    reactants = ['S(641)(640)'],
    products = ['OOC1C=C=CC(O)C=C1(6983)'],
    transitionState = 'TS81',
    kinetics = Arrhenius(A=(2.1261e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad] for rate rule [R5radEndo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction82',
    reactants = ['S(641)(640)'],
    products = ['O2(S)(162)(161)', 'C7H8O(576)(575)'],
    transitionState = 'TS82',
    kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(39.9935,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ]
Euclidian distance = 0
family: 1,4_Linear_birad_scission
Ea raised from 0.0 to 40.0 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction83',
    reactants = ['S(641)(640)'],
    products = ['O(4)(4)', 'OC1C=CC2OC2C=C1(6984)'],
    transitionState = 'TS83',
    kinetics = Arrhenius(A=(3.27e+09,'s^-1'), n=1.06, Ea=(129.704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R2OO_S;C_sec_rad_intra;OOJ] for rate rule [R2OO_S;C_rad/H/OneDe_intra;OOJ]
Euclidian distance = 1.0
family: Cyclic_Ether_Formation"""),
)

reaction(
    label = 'reaction84',
    reactants = ['[O]O[CH]C1C=CC(O)C=C1(6985)'],
    products = ['S(641)(640)'],
    transitionState = 'TS84',
    kinetics = Arrhenius(A=(1.31121e+11,'s^-1'), n=0.64, Ea=(159.935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-HC)CJ;CsJ;C]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction85',
    reactants = ['S(641)(640)'],
    products = ['HO2(8)(9)', 'OC1C=[C]C=CC=C1(2104)'],
    transitionState = 'TS85',
    kinetics = Arrhenius(A=(3.63e+09,'s^-1'), n=1.11, Ea=(178.657,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [R2OO_0H]
Euclidian distance = 0
family: HO2_Elimination_from_PeroxyRadical"""),
)

reaction(
    label = 'reaction86',
    reactants = ['S(641)(640)'],
    products = ['OC1C=CC2OOC2C=C1(6986)'],
    transitionState = 'TS86',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_SSS;Y_rad_out;Cpri_rad_out_single] for rate rule [R4_SSS;O_rad;Cpri_rad_out_H/OneDe]
Euclidian distance = 2.2360679775
family: Birad_recombination"""),
)

reaction(
    label = 'reaction87',
    reactants = ['O(4)(4)', '[O]C1[CH]C=CC(O)C=C1(6987)'],
    products = ['S(641)(640)'],
    transitionState = 'TS87',
    kinetics = Arrhenius(A=(1355.7,'m^3/(mol*s)'), n=1.40819, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 3 used for O_rad/NonDe;O_birad
Exact match found for rate rule [O_rad/NonDe;O_birad]
Euclidian distance = 0
family: Birad_R_Recombination
Ea raised from -12.0 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction88',
    reactants = ['H(3)(3)', 'S(497)(496)'],
    products = ['S(641)(640)'],
    transitionState = 'TS88',
    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-CdOs_Cds;HJ]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction89',
    reactants = ['OH(5)(5)', '[O]OC1C=CC=CC=C1(2671)'],
    products = ['S(641)(640)'],
    transitionState = 'TS89',
    kinetics = Arrhenius(A=(0.676919,'m^3/(mol*s)'), n=2.24862, Ea=(7.77083,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-CdH_Cds-CdH;YJ] for rate rule [Cds-CdH_Cds-CdH;OJ_pri]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction90',
    reactants = ['[O]OC1C=[C]CC(O)C=C1(6947)'],
    products = ['S(641)(640)'],
    transitionState = 'TS90',
    kinetics = Arrhenius(A=(2.66329e+10,'s^-1'), n=0.993, Ea=(157.679,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Cd_rad_out_Cd;Cs_H_out_H/NonDeC] for rate rule [R2H_S;Cd_rad_out_Cd;Cs_H_out_H/(NonDeC/O)]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction91',
    reactants = ['[O]OC1C=CCC([O])C=C1(6945)'],
    products = ['S(641)(640)'],
    transitionState = 'TS91',
    kinetics = Arrhenius(A=(2.07519e+07,'s^-1'), n=1.60667, Ea=(141.977,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3H_SS;O_rad_out;Cs_H_out_H/Cd] + [R3H_SS_Cs;Y_rad_out;Cs_H_out_H/Cd] for rate rule [R3H_SS_Cs;O_rad_out;Cs_H_out_H/Cd]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction92',
    reactants = ['[O]OC1C=[C]C(O)CC=C1(6946)'],
    products = ['S(641)(640)'],
    transitionState = 'TS92',
    kinetics = Arrhenius(A=(3.32e+09,'s^-1'), n=0.99, Ea=(141.419,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3H_SS_Cs;Cd_rad_out_Cd;Cs_H_out_1H] for rate rule [R3H_SS_Cs;Cd_rad_out_Cd;Cs_H_out_H/Cd]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction93',
    reactants = ['S(641)(640)'],
    products = ['[O]OC1[C]=CCC(O)C=C1(6951)'],
    transitionState = 'TS93',
    kinetics = Arrhenius(A=(3.96e+10,'s^-1'), n=0.83, Ea=(257.734,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 201 used for R3H_SD;C_rad_out_H/NonDeC;Cd_H_out_singleNd
Exact match found for rate rule [R3H_SD;C_rad_out_H/NonDeC;Cd_H_out_singleNd]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction94',
    reactants = ['S(641)(640)'],
    products = ['OOC1[C]=C[CH]C(O)C=C1(6988)'],
    transitionState = 'TS94',
    kinetics = Arrhenius(A=(274,'s^-1'), n=3.09, Ea=(145.603,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 337 used for R4H_SSS_OCs;O_rad_out;Cd_H_out_doubleC
Exact match found for rate rule [R4H_SSS_OCs;O_rad_out;Cd_H_out_doubleC]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction95',
    reactants = ['[O]OC1[C]=CC(O)CC=C1(6948)'],
    products = ['S(641)(640)'],
    transitionState = 'TS95',
    kinetics = Arrhenius(A=(74200,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_DSS;Cd_rad_out_single;Cs_H_out_H/Cd] for rate rule [R4H_DSS;Cd_rad_out_Cs;Cs_H_out_H/Cd]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction96',
    reactants = ['[O]O[C]1C=CCC(O)C=C1(6950)'],
    products = ['S(641)(640)'],
    transitionState = 'TS96',
    kinetics = Arrhenius(A=(2e+10,'s^-1'), n=0, Ea=(418.4,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_SDS;C_rad_out_single;Cs_H_out_H/NonDeC] for rate rule [R4H_SDS;C_rad_out_OneDe/O;Cs_H_out_H/(NonDeC/O)]
Euclidian distance = 3.16227766017
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction97',
    reactants = ['S(641)(640)'],
    products = ['[O]OC1C=CC2C(O)[CH]C12(6989)'],
    transitionState = 'TS97',
    kinetics = Arrhenius(A=(5.4227e+18,'s^-1'), n=-0.859165, Ea=(174.592,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn0c7_gamma_short;doublebond_intra_pri;radadd_intra_cs] for rate rule [Rn0c7_gamma_short;doublebond_intra_pri_HNd_Cs;radadd_intra_csHCd]
Euclidian distance = 2.82842712475
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction98',
    reactants = ['S(641)(640)'],
    products = ['[O]OC1[CH]C2C(O)C2C=C1(6990)'],
    transitionState = 'TS98',
    kinetics = Arrhenius(A=(2.1e+12,'s^-1'), n=0.14, Ea=(157.564,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn0c7_beta_long_SS_D;doublebond_intra_pri_HNd_Cs;radadd_intra] for rate rule [Rn0c7_beta_long_SS_D;doublebond_intra_pri_HNd_Cs;radadd_intra_csHCs]
Euclidian distance = 3.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction99',
    reactants = ['S(641)(640)'],
    products = ['OC1[CH][CH]C2OOC2C=C1(6991)'],
    transitionState = 'TS99',
    kinetics = Arrhenius(A=(1.99832e+10,'s^-1'), n=0.37247, Ea=(87.8017,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6plus;doublebond_intra_pri;radadd_intra] for rate rule [Rn2c7_alpha_long;doublebond_intra_pri;radadd_intra_O]
Euclidian distance = 3.16227766017
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction100',
    reactants = ['[CH]=CC(C=CC=CO)O[O](6992)'],
    products = ['S(641)(640)'],
    transitionState = 'TS100',
    kinetics = Arrhenius(A=(2.25555e+08,'s^-1'), n=0.67, Ea=(34.1205,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R7;doublebond_intra_pri;radadd_intra_cdsingleH] + [R7_linear;doublebond_intra_pri_HNd;radadd_intra] for rate rule [R7_linear;doublebond_intra_pri_HNd_O;radadd_intra_cdsingleH]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction101',
    reactants = ['S(641)(640)'],
    products = ['OOC1C=CC=C(O)C=C1(6956)'],
    transitionState = 'TS101',
    kinetics = Arrhenius(A=(1.07e+09,'s^-1'), n=0.137, Ea=(17.782,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R6;Y_rad;XH_Rrad_De] for rate rule [R6radExo;Y_rad;XH_Rrad_De]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction102',
    reactants = ['S(641)(640)'],
    products = ['O(4)(4)', 'OC1C=CC2C=CC1O2(6993)'],
    transitionState = 'TS102',
    kinetics = Arrhenius(A=(3.63e+10,'s^-1'), n=0, Ea=(84.947,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4OO;C_rad/H/NonDeC_intra;OO] for rate rule [R4OO_SDS;C_rad/H/NonDeC_intra;OOJ]
Euclidian distance = 1.41421356237
family: Cyclic_Ether_Formation"""),
)

reaction(
    label = 'reaction103',
    reactants = ['[O]OC1C=CC([CH]O)C=C1(6994)'],
    products = ['S(641)(640)'],
    transitionState = 'TS103',
    kinetics = Arrhenius(A=(1.31121e+11,'s^-1'), n=0.64, Ea=(159.935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-HC)CJ;CsJ;C]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction104',
    reactants = ['S(641)(640)'],
    products = ['HO2(8)(9)', 'OC1C=C[C]=CC=C1(2105)'],
    transitionState = 'TS104',
    kinetics = Arrhenius(A=(3.63e+09,'s^-1'), n=1.11, Ea=(178.657,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [R2OO_0H]
Euclidian distance = 0
family: HO2_Elimination_from_PeroxyRadical"""),
)

reaction(
    label = 'reaction105',
    reactants = ['S(641)(640)'],
    products = ['OC1C=CC2C=CC1OO2(6995)'],
    transitionState = 'TS105',
    kinetics = Arrhenius(A=(2e+12,'s^-1'), n=0, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_SSSDS;Y_rad_out;Cpri_rad_out_single] for rate rule [R6_SSSDS;O_rad;Cpri_rad_out_H/NonDeC]
Euclidian distance = 2.2360679775
family: Birad_recombination"""),
)

network(
    label = '530',
    isomers = [
        'S(580)(579)',
        'S(641)(640)',
    ],
    reactants = [
        ('O2(2)(2)', 'C7H8O(577)(576)'),
        ('O2(S)(162)(161)', 'C7H8O(577)(576)'),
        ('O(4)(4)', 'S(597)(596)'),
        ('H(3)(3)', 'S(497)(496)'),
        ('O2(2)(2)', 'C7H8O(576)(575)'),
        ('O2(S)(162)(161)', 'C7H8O(576)(575)'),
    ],
    bathGas = {
        'Ne': 0.333333,
        'N2': 0.333333,
        'Ar(8)': 0.333333,
    },
)

pressureDependence(
    label = '530',
    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,
)

