species(
    label = 'C=[C]OC1[CH]CC=CC=C1(2241)',
    structure = SMILES('C=[C]OC1[CH]CC=CC=C1'),
    E0 = (410.754,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,2950,3100,1380,975,1025,1650,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.973365,0.0863708,-2.0836e-05,-4.89884e-08,2.85847e-11,49602.2,23.7955], Tmin=(100,'K'), Tmax=(960.882,'K')), NASAPolynomial(coeffs=[27.7995,0.0219831,-6.78878e-06,1.2565e-09,-9.61892e-14,41515.7,-127.174], Tmin=(960.882,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(410.754,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(1,3-Cycloheptadiene) + radical(CCJCO) + radical(C=CJO)"""),
)

species(
    label = 'C7H8(11)',
    structure = SMILES('C1=CC=CCC=C1'),
    E0 = (165.503,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (92.1384,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3872.77,'J/mol'), sigma=(6.33517,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=604.92 K, Pc=34.56 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.976321,0.0470646,2.43918e-05,-7.34711e-08,3.37246e-11,20032,17.1406], Tmin=(100,'K'), Tmax=(948.557,'K')), NASAPolynomial(coeffs=[19.6256,0.016921,-4.63468e-06,8.3158e-10,-6.48659e-14,14312.2,-83.3476], Tmin=(948.557,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(165.503,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(357.522,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + 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 = 'CH2CO(43)',
    structure = SMILES('C=C=O'),
    E0 = (-60.8183,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2120,512.5,787.5],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (42.0367,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3625.12,'J/mol'), sigma=(3.97,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.13241,0.0181319,-1.74093e-05,9.35336e-09,-2.01725e-12,-7148.09,13.3808], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[5.75871,0.00635124,-2.25955e-06,3.62322e-10,-2.15856e-14,-8085.33,-4.9649], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-60.8183,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(108.088,'J/(mol*K)'), label="""CH2CO""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = 'H(19)',
    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 = 'C=[C]OC1C=CC=CCC=1(3391)',
    structure = SMILES('C=[C]OC1C=CC=CCC=1'),
    E0 = (327.812,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,2950,3100,1380,975,1025,1650,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = 2,
    opticalIsomers = 1,
    molecularWeight = (133.167,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.867364,0.0939662,-7.09363e-05,1.87239e-08,1.11787e-12,39613.3,32.6448], Tmin=(100,'K'), Tmax=(1032.43,'K')), NASAPolynomial(coeffs=[21.7848,0.0295326,-1.12158e-05,2.04714e-09,-1.43555e-13,33692.6,-83.3832], Tmin=(1032.43,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(327.812,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + 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) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(1,3,5-Cycloheptatriene) + radical(C=CJO)"""),
)

species(
    label = 'C=[C]OC1C=CC=CC=C1(3348)',
    structure = SMILES('C=[C]OC1C=CC=CC=C1'),
    E0 = (298.478,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,2950,3100,1380,975,1025,1650,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = 2,
    opticalIsomers = 1,
    molecularWeight = (133.167,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.02095,0.0869746,-2.40066e-05,-4.86705e-08,2.94653e-11,36100.8,31.3808], Tmin=(100,'K'), Tmax=(953.011,'K')), NASAPolynomial(coeffs=[29.2037,0.0173924,-4.63916e-06,8.46005e-10,-6.78027e-14,27738.9,-126.627], Tmin=(953.011,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(298.478,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + 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) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(1,3,5-Cycloheptatriene) + radical(C=CJO)"""),
)

species(
    label = 'C#COC1[CH]CC=CC=C1(3392)',
    structure = SMILES('C#COC1[CH]CC=CC=C1'),
    E0 = (380.336,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([750,770,3400,2100,2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,2175,525,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = 2,
    opticalIsomers = 1,
    molecularWeight = (133.167,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.18083,0.090227,-2.99871e-05,-4.41329e-08,2.80691e-11,45952,18.868], Tmin=(100,'K'), Tmax=(956.854,'K')), NASAPolynomial(coeffs=[30.1704,0.0165836,-4.54861e-06,8.54095e-10,-6.93549e-14,37323.8,-144.735], Tmin=(956.854,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(380.336,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Ct-CtOs) + group(Ct-CtH) + ring(1,3-Cycloheptadiene) + radical(CCJCO)"""),
)

species(
    label = '[CH]1C=C[CH]CC=C1(125)',
    structure = SMILES('[CH]1C=C[CH]CC=C1'),
    E0 = (333.186,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (92.1384,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.70798,-0.040239,0.000339088,-4.54205e-07,1.84685e-10,40184,19.5412], Tmin=(100,'K'), Tmax=(904.636,'K')), NASAPolynomial(coeffs=[40.627,-0.029508,2.54911e-05,-5.11056e-09,3.33198e-13,26023.7,-199.942], Tmin=(904.636,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(333.186,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(357.522,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + 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(Allyl_S) + radical(C=CCJC=C)"""),
)

species(
    label = 'C=[C]O[C]1C=CC=CCC1(3350)',
    structure = SMILES('C=[C]OC1=C[CH]C=CCC1'),
    E0 = (353.716,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,2950,3100,1380,975,1025,1650,1685,370,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.819488,0.00660812,0.000254611,-3.77783e-07,1.5855e-10,42716.1,37.1254], Tmin=(100,'K'), Tmax=(907.534,'K')), NASAPolynomial(coeffs=[43.4809,-0.0160928,1.88677e-05,-3.87019e-09,2.50202e-13,28164.3,-202.063], Tmin=(907.534,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(353.716,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + 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) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(1,4-Cycloheptadiene) + radical(C=CCJC=C) + radical(C=CJO)"""),
)

species(
    label = 'C=[C]OC1[CH]C=CC=CC1(2242)',
    structure = SMILES('C=[C]OC1C=C[CH]C=CC1'),
    E0 = (330.075,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,2950,3100,1380,975,1025,1650,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4236.84,'J/mol'), sigma=(7.05947,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=661.78 K, Pc=27.33 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.529778,0.00229113,0.000293961,-4.3772e-07,1.84596e-10,39893.2,35.7277], Tmin=(100,'K'), Tmax=(906.375,'K')), NASAPolynomial(coeffs=[51.5859,-0.0295047,2.63092e-05,-5.28375e-09,3.43625e-13,22688.9,-249.421], Tmin=(906.375,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(330.075,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + 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) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(1,4-Cycloheptadiene) + radical(C=CJO) + radical(C=CCJC=C)"""),
)

species(
    label = '[CH]=COC1[CH]CC=CC=C1(3393)',
    structure = SMILES('[CH]=COC1[CH]CC=CC=C1'),
    E0 = (418.106,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3010,987.5,1337.5,450,1655,2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,3120,650,792.5,1650,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.25001,0.0880561,-1.03484e-05,-7.07039e-08,3.90104e-11,50500.6,22.0629], Tmin=(100,'K'), Tmax=(945.089,'K')), NASAPolynomial(coeffs=[32.1032,0.0151532,-2.98134e-06,5.23248e-10,-4.70185e-14,41147.7,-153.092], Tmin=(945.089,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(418.106,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(1,3-Cycloheptadiene) + radical(CCJCO) + radical(Cds_P)"""),
)

species(
    label = 'C=CO[C]1[CH]CC=CC=C1(3394)',
    structure = SMILES('C=COC1[CH]C=C[CH]CC=1'),
    E0 = (270.276,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.269818,0.0159835,0.000245012,-3.76412e-07,1.59489e-10,32702.8,32.3914], Tmin=(100,'K'), Tmax=(910.736,'K')), NASAPolynomial(coeffs=[47.6,-0.0196399,1.998e-05,-4.01234e-09,2.56328e-13,16938.1,-230.743], Tmin=(910.736,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(270.276,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + 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) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(1,4-Cycloheptadiene) + radical(C=CCJCO) + radical(Allyl_S)"""),
)

species(
    label = 'C=[C]OC1[C]=CC=CCC1(3352)',
    structure = SMILES('C=[C]OC1[C]=CC=CCC1'),
    E0 = (448.694,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,2950,3100,1380,975,1025,1650,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.21077,0.0962965,-5.46182e-05,-9.79312e-09,1.36087e-11,54169.4,22.625], Tmin=(100,'K'), Tmax=(981.5,'K')), NASAPolynomial(coeffs=[26.1831,0.0255481,-8.98994e-06,1.66297e-09,-1.21423e-13,46822.3,-119.057], Tmin=(981.5,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(448.694,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(1,3-Cycloheptadiene) + radical(Cds_S) + radical(C=CJO)"""),
)

species(
    label = 'C=[C]OC1C=CC=[C]CC1(3349)',
    structure = SMILES('C=[C]OC1C=CC=[C]CC1'),
    E0 = (448.694,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,2950,3100,1380,975,1025,1650,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.21077,0.0962965,-5.46182e-05,-9.79312e-09,1.36087e-11,54169.4,22.625], Tmin=(100,'K'), Tmax=(981.5,'K')), NASAPolynomial(coeffs=[26.1831,0.0255481,-8.98994e-06,1.66297e-09,-1.21423e-13,46822.3,-119.057], Tmin=(981.5,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(448.694,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(1,3-Cycloheptadiene) + radical(C=CJO) + radical(Cds_S)"""),
)

species(
    label = 'C=COC1[C]=CC=CC[CH]1(3395)',
    structure = SMILES('C=COC1[C]=CC=CC[CH]1'),
    E0 = (408.852,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3010,987.5,1337.5,450,1655,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,2950,3100,1380,975,1025,1650,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.2086,0.0891296,-1.84914e-05,-5.87505e-08,3.39039e-11,49384.2,21.9846], Tmin=(100,'K'), Tmax=(949.524,'K')), NASAPolynomial(coeffs=[30.6681,0.0174948,-4.2978e-06,7.72113e-10,-6.33018e-14,40506.4,-145.023], Tmin=(949.524,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(408.852,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(1,3-Cycloheptadiene) + radical(CCJCO) + radical(Cds_S)"""),
)

species(
    label = 'C=[C]OC1C=[C]C=CCC1(3353)',
    structure = SMILES('C=[C]OC1C=[C]C=CCC1'),
    E0 = (409.847,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,2950,3100,1380,975,1025,1650,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.25545,0.0982416,-5.89536e-05,-6.1093e-09,1.27566e-11,49498.1,21.9081], Tmin=(100,'K'), Tmax=(968.976,'K')), NASAPolynomial(coeffs=[25.7972,0.0261928,-8.76322e-06,1.56376e-09,-1.12092e-13,42395.1,-117.352], Tmin=(968.976,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(409.847,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(1,3-Cycloheptadiene) + radical(C=CJC=C) + radical(C=CJO)"""),
)

species(
    label = 'C=[C]OC1C=C[C]=CCC1(3351)',
    structure = SMILES('C=[C]OC1C=C[C]=CCC1'),
    E0 = (409.847,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,2950,3100,1380,975,1025,1650,1685,370,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.25545,0.0982416,-5.89536e-05,-6.1093e-09,1.27566e-11,49498.1,21.9081], Tmin=(100,'K'), Tmax=(968.976,'K')), NASAPolynomial(coeffs=[25.7972,0.0261928,-8.76322e-06,1.56376e-09,-1.12092e-13,42395.1,-117.352], Tmin=(968.976,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(409.847,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(1,3-Cycloheptadiene) + radical(C=CJO) + radical(C=CJC=C)"""),
)

species(
    label = '[CH]=[C]OC1C=CC=CCC1(3354)',
    structure = SMILES('[CH]=[C]OC1C=CC=CCC1'),
    E0 = (457.948,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,3120,650,792.5,1650,1685,370,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.24478,0.095141,-4.62194e-05,-2.20195e-08,1.87995e-11,55285.5,22.6764], Tmin=(100,'K'), Tmax=(969.92,'K')), NASAPolynomial(coeffs=[27.5554,0.0233115,-7.73331e-06,1.42811e-09,-1.06294e-13,47490.6,-126.771], Tmin=(969.92,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(457.948,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(1,3-Cycloheptadiene) + radical(C=CJO) + radical(Cds_P)"""),
)

species(
    label = 'C=COC1[CH]C=C[CH]C=C1(3321)',
    structure = SMILES('C=COC1[CH]C=C[CH]C=C1'),
    E0 = (160.474,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.559445,-0.0134622,0.000370233,-5.36175e-07,2.24083e-10,19508,33.2914], Tmin=(100,'K'), Tmax=(907.462,'K')), NASAPolynomial(coeffs=[59.8635,-0.0423864,3.37598e-05,-6.67116e-09,4.3204e-13,-827.515,-299.8], Tmin=(907.462,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(160.474,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + 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) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(1,4-Cycloheptadiene) + radical(C=CCJC=C) + radical(C=CCJC(O)C=C)"""),
)

species(
    label = 'C=COC1[CH]CC=C[C]=C1(3396)',
    structure = SMILES('C=COC1[CH]CC=C[C]=C1'),
    E0 = (370.005,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.25591,0.0910954,-2.28427e-05,-5.51456e-08,3.31378e-11,44713,21.2777], Tmin=(100,'K'), Tmax=(941.136,'K')), NASAPolynomial(coeffs=[30.3417,0.0180411,-4.01557e-06,6.59998e-10,-5.29129e-14,36053.3,-143.655], Tmin=(941.136,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(370.005,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(1,3-Cycloheptadiene) + radical(CCJCO) + radical(C=CJC=C)"""),
)

species(
    label = 'C=COC1[CH]C[C]=CC=C1(3397)',
    structure = SMILES('C=COC1[CH]C[C]=CC=C1'),
    E0 = (408.852,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3010,987.5,1337.5,450,1655,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,2950,3100,1380,975,1025,1650,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.2086,0.0891296,-1.84914e-05,-5.87505e-08,3.39039e-11,49384.2,21.9846], Tmin=(100,'K'), Tmax=(949.524,'K')), NASAPolynomial(coeffs=[30.6681,0.0174948,-4.2978e-06,7.72113e-10,-6.33018e-14,40506.4,-145.023], Tmin=(949.524,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(408.852,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(1,3-Cycloheptadiene) + radical(CCJCO) + radical(Cds_S)"""),
)

species(
    label = 'C=COC1[CH]CC=[C]C=C1(3398)',
    structure = SMILES('C=COC1[CH]CC=[C]C=C1'),
    E0 = (370.005,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.25591,0.0910954,-2.28427e-05,-5.51456e-08,3.31378e-11,44713,21.2777], Tmin=(100,'K'), Tmax=(941.136,'K')), NASAPolynomial(coeffs=[30.3417,0.0180411,-4.01557e-06,6.59998e-10,-5.29129e-14,36053.3,-143.655], Tmin=(941.136,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(370.005,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(1,3-Cycloheptadiene) + radical(CCJCO) + radical(C=CJC=C)"""),
)

species(
    label = '[CH2][C]=O(360)',
    structure = SMILES('[CH2][C]=O'),
    E0 = (160.185,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,539.612,539.669],'cm^-1')),
        HinderedRotor(inertia=(0.000578908,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (42.0367,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.39563,0.0101365,2.30741e-06,-8.97567e-09,3.68242e-12,19290.3,10.0703], Tmin=(100,'K'), Tmax=(1068.9,'K')), NASAPolynomial(coeffs=[6.35055,0.00638951,-2.69368e-06,5.4221e-10,-4.02477e-14,18240.9,-6.33602], Tmin=(1068.9,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(160.185,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(153.818,'J/(mol*K)'), comment="""Thermo library: FFCM1(-) + radical(CJC=O) + radical(CsCJ=O)"""),
)

species(
    label = 'C=[C]OC1[CH]C2C=CCC21(3399)',
    structure = SMILES('C=[C]OC1[CH]C2C=CCC21'),
    E0 = (463.053,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.377303,0.0515628,6.24554e-05,-1.22376e-07,5.12648e-11,55848.2,31.9229], Tmin=(100,'K'), Tmax=(966.374,'K')), NASAPolynomial(coeffs=[22.7531,0.0284945,-9.69267e-06,1.87068e-09,-1.4395e-13,48275.9,-92.065], Tmin=(966.374,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(463.053,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + polycyclic(s2_4_5_ene_1) + radical(C=CJO) + radical(CCJCO)"""),
)

species(
    label = 'C=[C]OC1C=CC2[CH]CC21(3400)',
    structure = SMILES('C=[C]OC1C=CC2[CH]CC21'),
    E0 = (450.653,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.392911,0.0541775,4.79145e-05,-1.01584e-07,4.22836e-11,54353.3,32.6277], Tmin=(100,'K'), Tmax=(984.186,'K')), NASAPolynomial(coeffs=[20.7856,0.0324976,-1.23206e-05,2.40218e-09,-1.80477e-13,47375.2,-80.4886], Tmin=(984.186,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(450.653,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + polycyclic(s2_4_5_ene_1) + radical(cyclobutane) + radical(C=CJO)"""),
)

species(
    label = 'C=C1OC2[CH]CC=CC1[CH]2(3401)',
    structure = SMILES('C=C1OC2[CH]CC=CC1[CH]2'),
    E0 = (259.598,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.16084,0.0945834,-4.83993e-05,-1.4339e-08,1.44257e-11,31425,2.73497], Tmin=(100,'K'), Tmax=(995.59,'K')), NASAPolynomial(coeffs=[25.6793,0.0280848,-1.04908e-05,1.98146e-09,-1.44907e-13,24032,-136.924], Tmin=(995.59,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(259.598,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Tetrahydrofuran) + ring(Cycloheptene) + ring(Tetrahydrofuran) + radical(CCJCO) + radical(CCJCO)"""),
)

species(
    label = 'C=[C]OC1C=C[CH]C2CC21(3402)',
    structure = SMILES('C=[C]OC1[CH]C=CC2CC21'),
    E0 = (361.212,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.134949,0.0638053,3.76345e-05,-1.01236e-07,4.46358e-11,43617.1,28.0268], Tmin=(100,'K'), Tmax=(969.42,'K')), NASAPolynomial(coeffs=[24.5644,0.028166,-9.76821e-06,1.88428e-09,-1.44168e-13,35714.1,-106.428], Tmin=(969.42,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(361.212,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + polycyclic(s2_3_6_ene_1) + radical(C=CCJCO) + radical(C=CJO)"""),
)

species(
    label = 'C=[C]OC1C2[CH]C=CCC21(3403)',
    structure = SMILES('C=[C]OC1C2C=C[CH]CC21'),
    E0 = (382.898,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.284659,0.0545908,5.44451e-05,-1.13678e-07,4.80328e-11,46210.2,28.215], Tmin=(100,'K'), Tmax=(969.017,'K')), NASAPolynomial(coeffs=[22.496,0.0296691,-1.03253e-05,1.98499e-09,-1.51128e-13,38771,-94.4165], Tmin=(969.017,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(382.898,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + polycyclic(s2_3_6_ene_1) + radical(C=CJO) + radical(cyclohexene-allyl)"""),
)

species(
    label = 'C=C1OC2[CH]C[CH]C1C=C2(3404)',
    structure = SMILES('C=C1OC2[CH]C[CH]C1C=C2'),
    E0 = (259.773,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.76939,0.109231,-9.63843e-05,4.05251e-08,-6.63004e-12,31466,4.93504], Tmin=(100,'K'), Tmax=(1481.7,'K')), NASAPolynomial(coeffs=[29.4738,0.0248875,-1.0999e-05,2.1075e-09,-1.48058e-13,22207.3,-158.08], Tmin=(1481.7,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(259.773,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(oxepane) - ring(Oxane) + ring(oxepane) + ring(36dihydro2hpyran) + radical(CCJCO) + radical(Cs_S)"""),
)

species(
    label = 'C=C1OC2[CH]CC1[CH]C=C2(3405)',
    structure = SMILES('C=C1OC2[CH]C=CC1C[CH]2'),
    E0 = (183.331,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.73526,0.0742818,8.3824e-05,-2.07551e-07,9.67207e-11,22304.1,3.20233], Tmin=(100,'K'), Tmax=(930.135,'K')), NASAPolynomial(coeffs=[49.9576,-0.0147177,1.23772e-05,-2.26177e-09,1.29997e-13,6921.47,-273.439], Tmin=(930.135,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(183.331,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(oxepane) - ring(Oxane) + ring(Cycloheptane) + ring(Oxane) + radical(CCJCO) + radical(C=CCJCO)"""),
)

species(
    label = 'C=C1OC2[CH]CC=C[CH]C12(3406)',
    structure = SMILES('C=C1OC2[CH]CC=C[CH]C12'),
    E0 = (201.357,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.879981,0.0825788,-6.03279e-06,-6.25309e-08,3.24071e-11,24415.6,0.5093], Tmin=(100,'K'), Tmax=(972.434,'K')), NASAPolynomial(coeffs=[27.3501,0.0254063,-8.77311e-06,1.68618e-09,-1.28709e-13,16138,-149.227], Tmin=(972.434,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(201.357,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Oxetane) + ring(Cycloheptene) + ring(Oxetane) + radical(CCJCO) + radical(Allyl_S)"""),
)

species(
    label = '[CH]=CC=CC(C=C)O[C]=C(3407)',
    structure = SMILES('[CH]=CC=CC(C=C)O[C]=C'),
    E0 = (520.593,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1380,1390,370,380,2900,435,1685,370,3120,650,792.5,1650,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,2995,3005,3015,3025,975,983.333,991.667,1000,1300,1325,1350,1375,400,433.333,466.667,500,1630,1646.67,1663.33,1680,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.15168,0.0962313,-5.99012e-05,-2.61694e-09,1.08283e-11,62813.6,41.4244], Tmin=(100,'K'), Tmax=(983.515,'K')), NASAPolynomial(coeffs=[25.5259,0.0252718,-8.93084e-06,1.64169e-09,-1.18949e-13,55750.4,-96.0663], Tmin=(983.515,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(520.593,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + 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) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(C=CJO) + radical(Cds_P)"""),
)

species(
    label = '[CH]=CC=CCC=CO[C]=C(3408)',
    structure = SMILES('[CH]=CC=CCC=CO[C]=C'),
    E0 = (555.027,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3002.5,3010,3017.5,3025,975,981.25,987.5,993.75,1000,1300,1318.75,1337.5,1356.25,1375,400,425,450,475,500,1630,1642.5,1655,1667.5,1680,1685,370,3120,650,792.5,1650,2750,2850,1437.5,1250,1305,750,350,2950,3100,1380,975,1025,1650,200,800,1066.67,1333.33,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.945446,0.0957242,-7.14875e-05,1.76203e-08,1.95478e-12,66943.8,42.4212], Tmin=(100,'K'), Tmax=(1012.86,'K')), NASAPolynomial(coeffs=[21.8935,0.0302532,-1.11449e-05,2.00428e-09,-1.39723e-13,61049,-74.3163], Tmin=(1012.86,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(555.027,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(C=CJO) + radical(Cds_P)"""),
)

species(
    label = 'C=COC1C=CC=CCC=1(3409)',
    structure = SMILES('C=COC1C=CC=CCC=1'),
    E0 = (88.0676,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.02542,0.0916294,-4.22124e-05,-2.21163e-08,1.80414e-11,10790,30.0819], Tmin=(100,'K'), Tmax=(969.367,'K')), NASAPolynomial(coeffs=[25.4745,0.0261567,-8.79478e-06,1.59488e-09,-1.1601e-13,3590.89,-107.574], Tmin=(969.367,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(88.0676,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + 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) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(1,3,5-Cycloheptatriene)"""),
)

species(
    label = 'C=COC1C=CC=CC=C1(3356)',
    structure = SMILES('C=COC1C=CC=CC=C1'),
    E0 = (58.7342,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.22783,0.085182,2.99755e-06,-8.76162e-08,4.5759e-11,7279.65,28.9948], Tmin=(100,'K'), Tmax=(941.309,'K')), NASAPolynomial(coeffs=[33.2953,0.0133482,-1.83888e-06,3.05226e-10,-3.29811e-14,-2536.67,-153.09], Tmin=(941.309,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(58.7342,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + 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) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(1,3,5-Cycloheptatriene)"""),
)

species(
    label = 'C=[C]OC1[CH]CCC=CC=1(3410)',
    structure = SMILES('C=[C]OC1[CH]C=CCCC=1'),
    E0 = (368.908,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.288187,0.0228921,0.000209399,-3.29351e-07,1.40334e-10,44557.9,36.5605], Tmin=(100,'K'), Tmax=(911.127,'K')), NASAPolynomial(coeffs=[43.355,-0.0129233,1.6056e-05,-3.27132e-09,2.08344e-13,30348.8,-202.113], Tmin=(911.127,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(368.908,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + 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) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(1,4-Cycloheptadiene) + radical(C=CCJCO) + radical(C=CJO)"""),
)

species(
    label = 'C=[C]O[CH]C1C=CC=CC1(3346)',
    structure = SMILES('C=[C]O[CH]C1C=CC=CC1'),
    E0 = (401.529,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,1685,370,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,2950,3100,1380,975,1025,1650,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.591469,0.0777012,-2.88684e-06,-6.37245e-08,3.30925e-11,48479.2,33.9203], Tmin=(100,'K'), Tmax=(956.955,'K')), NASAPolynomial(coeffs=[25.9148,0.0236935,-7.24263e-06,1.32014e-09,-1.00027e-13,40805.9,-106.377], Tmin=(956.955,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(401.529,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(1,3-Cyclohexadiene) + radical(CCsJOC(O)) + radical(C=CJO)"""),
)

species(
    label = '[CH2]C1C=CC=CC1O[C]=C(3358)',
    structure = SMILES('[CH2]C1C=CC=CC1O[C]=C'),
    E0 = (399.704,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,1685,370,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,3000,3100,440,815,1455,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.160669,0.0646047,3.48134e-05,-1.0363e-07,4.77909e-11,48247.7,34.5533], Tmin=(100,'K'), Tmax=(943.17,'K')), NASAPolynomial(coeffs=[25.7005,0.0225089,-5.71909e-06,9.91107e-10,-7.76212e-14,40363.5,-104.634], Tmin=(943.17,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(399.704,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(1,3-Cyclohexadiene) + radical(C=CJO) + radical(Isobutyl)"""),
)

species(
    label = 'C=C1OC2C=CC=CCC12(3411)',
    structure = SMILES('C=C1OC2C=CC=CCC12'),
    E0 = (-44.1526,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.91853,0.152334,-0.00026791,2.63979e-07,-1.00472e-10,-5118.78,-15.5205], Tmin=(100,'K'), Tmax=(815.564,'K')), NASAPolynomial(coeffs=[4.3282,0.0751582,-4.0373e-05,8.01697e-09,-5.63114e-13,-4589.96,-34.895], Tmin=(815.564,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-44.1526,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Oxetane) + ring(1,3-Cycloheptadiene) + ring(Oxetane)"""),
)

species(
    label = 'C=[C]OC1[CH]CC2C=CC21(3412)',
    structure = SMILES('C=[C]OC1[CH]CC2C=CC21'),
    E0 = (491.966,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.397967,0.0516395,6.05429e-05,-1.19831e-07,5.03235e-11,59324.4,31.0108], Tmin=(100,'K'), Tmax=(965.483,'K')), NASAPolynomial(coeffs=[22.4362,0.0285791,-9.65563e-06,1.85189e-09,-1.41977e-13,51888.2,-91.009], Tmin=(965.483,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(491.966,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + Estimated bicyclic component: polycyclic(s2_4_5_ane) - ring(Cyclopentane) - ring(Cyclobutane) + ring(Cyclopentane) + ring(Cyclobutene) + radical(C=CJO) + radical(CCJCO)"""),
)

species(
    label = 'H2CC(T)(358)',
    structure = SMILES('[C]=C'),
    E0 = (600.324,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (26.0373,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.94832,-0.00181667,2.0713e-05,-2.36697e-08,8.4549e-12,72206.8,5.31546], Tmin=(100,'K'), Tmax=(953.658,'K')), NASAPolynomial(coeffs=[4.2027,0.00473426,-1.57307e-06,2.8591e-10,-2.08647e-14,71811.9,2.28404], Tmin=(953.658,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(600.324,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), label="""H2CC(T)""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[O]C1[CH]CC=CC=C1(1442)',
    structure = SMILES('[O]C1[CH]CC=CC=C1'),
    E0 = (330.307,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    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=[0.480261,0.0595434,-1.25097e-06,-4.77339e-08,2.40858e-11,39869.5,14.392], Tmin=(100,'K'), Tmax=(972.786,'K')), NASAPolynomial(coeffs=[20.2652,0.020795,-7.19811e-06,1.3641e-09,-1.02536e-13,34004.3,-90.8745], Tmin=(972.786,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(330.307,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cycloheptadiene) + radical(CC(C)OJ) + radical(CCJCO)"""),
)

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 = '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"""),
)

transitionState(
    label = 'TS1',
    E0 = (410.754,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (549.059,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (531.427,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (607.238,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (416.516,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (572.256,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (529.652,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (523.543,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (552.731,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (590.113,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (590.113,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (510.029,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (454.156,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (454.156,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (603.133,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (523.304,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (522.199,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (623.315,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (625.217,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (493.371,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (541.611,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (541.611,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (491.505,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (412.009,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (412.009,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (507.105,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (437.95,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (468.751,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (561.638,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (589.147,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (510.444,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (449.979,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (456.707,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (570.689,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (656.355,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS36',
    E0 = (419.038,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS37',
    E0 = (533.167,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS38',
    E0 = (930.631,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['C=[C]OC1[CH]CC=CC=C1(2241)'],
    products = ['C7H8(11)', 'CH2CO(43)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'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"""),
)

reaction(
    label = 'reaction2',
    reactants = ['H(19)', 'C=[C]OC1C=CC=CCC=1(3391)'],
    products = ['C=[C]OC1[CH]CC=CC=C1(2241)'],
    transitionState = 'TS2',
    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 = 'reaction3',
    reactants = ['H(19)', 'C=[C]OC1C=CC=CC=C1(3348)'],
    products = ['C=[C]OC1[CH]CC=CC=C1(2241)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(0.0545849,'m^3/(mol*s)'), n=2.81111, Ea=(21.1569,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 26 used for Cds-CdH_Cds-CsH;HJ
Exact match found for rate rule [Cds-CdH_Cds-CsH;HJ]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(19)', 'C#COC1[CH]CC=CC=C1(3392)'],
    products = ['C=[C]OC1[CH]CC=CC=C1(2241)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(4278.27,'m^3/(mol*s)'), n=1.383, Ea=(15.1097,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_Ct;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['[CH]1C=C[CH]CC=C1(125)', 'CH2CO(43)'],
    products = ['C=[C]OC1[CH]CC=CC=C1(2241)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(23.3993,'m^3/(mol*s)'), n=2.021, Ea=(144.149,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_Cdd;CJ]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['C=[C]OC1[CH]CC=CC=C1(2241)'],
    products = ['C=[C]O[C]1C=CC=CCC1(3350)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(1.41e+08,'s^-1'), n=1.52, Ea=(161.502,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_(CdCdCd)]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction7',
    reactants = ['C=[C]OC1[CH]C=CC=CC1(2242)'],
    products = ['C=[C]OC1[CH]CC=CC=C1(2241)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(1.022e+10,'s^-1'), n=1.34, Ea=(199.577,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 9 used for R2H_S;C_rad_out_H/(Cd-Cd-Cd);Cs_H_out_H/NonDeC
Exact match found for rate rule [R2H_S;C_rad_out_H/(Cd-Cd-Cd);Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH]=COC1[CH]CC=CC=C1(3393)'],
    products = ['C=[C]OC1[CH]CC=CC=C1(2241)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(1.08e+06,'s^-1'), n=1.99, Ea=(105.437,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 17 used for R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd
Exact match found for rate rule [R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['C=[C]OC1[CH]CC=CC=C1(2241)'],
    products = ['C=CO[C]1[CH]CC=CC=C1(3394)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(2.4115e+09,'s^-1'), n=1.00333, Ea=(141.977,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS;Cd_rad_out_Cd;XH_out] for rate rule [R3H_SS_O;Cd_rad_out_Cd;XH_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['C=[C]OC1[C]=CC=CCC1(3352)'],
    products = ['C=[C]OC1[CH]CC=CC=C1(2241)'],
    transitionState = 'TS10',
    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="""From training reaction 206 used for R3H_SS_Cs;Cd_rad_out_Cd;Cs_H_out_H/NonDeC
Exact match found for rate rule [R3H_SS_Cs;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 = 'reaction11',
    reactants = ['C=[C]OC1C=CC=[C]CC1(3349)'],
    products = ['C=[C]OC1[CH]CC=CC=C1(2241)'],
    transitionState = 'TS11',
    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="""From training reaction 206 used for R3H_SS_Cs;Cd_rad_out_Cd;Cs_H_out_H/NonDeC
Exact match found for rate rule [R3H_SS_Cs;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 = 'reaction12',
    reactants = ['C=COC1[C]=CC=CC[CH]1(3395)'],
    products = ['C=[C]OC1[CH]CC=CC=C1(2241)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(1.286e+08,'s^-1'), n=1.323, Ea=(101.177,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_RSR;Cd_rad_out_Cd;XH_out] for rate rule [R4H_SSS;Cd_rad_out_Cd;Cd_H_out_doubleC]
Euclidian distance = 2.82842712475
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['C=[C]OC1C=[C]C=CCC1(3353)'],
    products = ['C=[C]OC1[CH]CC=CC=C1(2241)'],
    transitionState = 'TS13',
    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_1H] for rate rule [R4H_DSS;Cd_rad_out_singleDe_Cd;Cs_H_out_H/NonDeC]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['C=[C]OC1C=C[C]=CCC1(3351)'],
    products = ['C=[C]OC1[CH]CC=CC=C1(2241)'],
    transitionState = 'TS14',
    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_1H] for rate rule [R4H_DSS;Cd_rad_out_singleDe_Cd;Cs_H_out_H/NonDeC]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['[CH]=[C]OC1C=CC=CCC1(3354)'],
    products = ['C=[C]OC1[CH]CC=CC=C1(2241)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(1.846e+10,'s^-1'), n=0.74, Ea=(145.185,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleH;Cs_H_out_H/NonDeC] for rate rule [R5HJ_1;Cd_rad_out_singleH;Cs_H_out_H/NonDeC]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['C=[C]OC1[CH]CC=CC=C1(2241)'],
    products = ['C=COC1[CH]C=C[CH]C=C1(3321)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(2.3e+10,'s^-1'), n=0.98, Ea=(112.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_Cd;Cs_H_out_H/(Cd-Cd-Cd)] for rate rule [R5HJ_3;Cd_rad_out_Cd;Cs_H_out_H/(Cd-Cd-Cd)]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['C=[C]OC1[CH]CC=CC=C1(2241)'],
    products = ['C=COC1[CH]CC=C[C]=C1(3396)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(1.234e+06,'s^-1'), n=1.554, Ea=(111.445,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_SSSD;Y_rad_out;Cd_H_out_single] for rate rule [R5H_SSSD;Cd_rad_out_Cd;Cd_H_out_singleDe]
Euclidian distance = 3.16227766017
family: intra_H_migration"""),
)

reaction(
    label = 'reaction18',
    reactants = ['C=COC1[CH]C[C]=CC=C1(3397)'],
    products = ['C=[C]OC1[CH]CC=CC=C1(2241)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(1.806e+09,'s^-1'), n=1.172, Ea=(214.463,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_Cd;Cd_H_out_doubleC] for rate rule [R6HJ_2;Cd_rad_out_Cd;Cd_H_out_doubleC]
Euclidian distance = 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction19',
    reactants = ['C=[C]OC1[CH]CC=CC=C1(2241)'],
    products = ['C=COC1[CH]CC=[C]C=C1(3398)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(1.806e+09,'s^-1'), n=1.172, Ea=(214.463,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_Cd;Cd_H_out_doubleC] for rate rule [R6H_RSSMS;Cd_rad_out_Cd;Cd_H_out_doubleC]
Euclidian distance = 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction20',
    reactants = ['[CH]1C=C[CH]CC=C1(125)', '[CH2][C]=O(360)'],
    products = ['C=[C]OC1[CH]CC=CC=C1(2241)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(1.47003e+07,'m^3/(mol*s)'), n=0.0284742, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Y_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction21',
    reactants = ['C=[C]OC1[CH]CC=CC=C1(2241)'],
    products = ['C=[C]OC1[CH]C2C=CCC21(3399)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(5.4227e+18,'s^-1'), n=-0.859165, Ea=(130.857,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 116 used for Rn0c7_gamma_short_SSDS_D;doublebond_intra_pri_HCd;radadd_intra_csHCs
Exact match found for rate rule [Rn0c7_gamma_short_SSDS_D;doublebond_intra_pri_HCd;radadd_intra_csHCs]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction22',
    reactants = ['C=[C]OC1[CH]CC=CC=C1(2241)'],
    products = ['C=[C]OC1C=CC2[CH]CC21(3400)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(5.4227e+18,'s^-1'), n=-0.859165, Ea=(130.857,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 116 used for Rn0c7_gamma_short_SSDS_D;doublebond_intra_pri_HCd;radadd_intra_csHCs
Exact match found for rate rule [Rn0c7_gamma_short_SSDS_D;doublebond_intra_pri_HCd;radadd_intra_csHCs]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction23',
    reactants = ['C=[C]OC1[CH]CC=CC=C1(2241)'],
    products = ['C=C1OC2[CH]CC=CC1[CH]2(3401)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(9.9e+10,'s^-1'), n=0.06, Ea=(80.7512,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn2cx_beta;doublebond_intra_pri_HCd;radadd_intra] for rate rule [Rn2c7_beta_short;doublebond_intra_pri_HCd;radadd_intra_cddouble]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction24',
    reactants = ['C=[C]OC1[CH]CC=CC=C1(2241)'],
    products = ['C=[C]OC1C=C[CH]C2CC21(3402)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(2.1e+12,'s^-1'), n=0.14, Ea=(1.2552,'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 = 'reaction25',
    reactants = ['C=[C]OC1[CH]CC=CC=C1(2241)'],
    products = ['C=[C]OC1C2[CH]C=CCC21(3403)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(2.1e+12,'s^-1'), n=0.14, Ea=(1.2552,'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 = 'reaction26',
    reactants = ['C=[C]OC1[CH]CC=CC=C1(2241)'],
    products = ['C=C1OC2[CH]C[CH]C1C=C2(3404)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(4.54269e+17,'s^-1'), n=-0.500262, Ea=(96.3509,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7_cyclic;doublebond_intra_pri_HCd;radadd_intra] for rate rule [Rn2c7_gamma_long;doublebond_intra_pri_HCd;radadd_intra_cddouble]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction27',
    reactants = ['C=[C]OC1[CH]CC=CC=C1(2241)'],
    products = ['C=C1OC2[CH]CC1[CH]C=C2(3405)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(110000,'s^-1'), n=1.18, Ea=(27.196,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7;doublebond_intra_pri_HNd_Cs;radadd_intra] for rate rule [Rn2c7_gamma_long;doublebond_intra_pri_HNd_Cs;radadd_intra_cddouble]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction28',
    reactants = ['C=[C]OC1[CH]CC=CC=C1(2241)'],
    products = ['C=C1OC2[CH]CC=C[CH]C12(3406)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(8.88848e+09,'s^-1'), n=0.76695, Ea=(57.9972,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [R6plus;doublebond_intra_pri;radadd_intra_cddouble] for rate rule [Rn2c7_alpha_long;doublebond_intra_pri;radadd_intra_cddouble]
Euclidian distance = 3.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction29',
    reactants = ['[CH]=CC=CC(C=C)O[C]=C(3407)'],
    products = ['C=[C]OC1[CH]CC=CC=C1(2241)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(4.625e+11,'s^-1'), n=0.16, Ea=(41.045,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7;doublebond_intra_pri;radadd_intra_cdsingleH] for rate rule [R7_linear;doublebond_intra_pri_2H;radadd_intra_cdsingleH]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction30',
    reactants = ['[CH]=CC=CCC=CO[C]=C(3408)'],
    products = ['C=[C]OC1[CH]CC=CC=C1(2241)'],
    transitionState = 'TS30',
    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 = 'reaction31',
    reactants = ['C=[C]OC1[CH]CC=CC=C1(2241)'],
    products = ['C=COC1C=CC=CCC=1(3409)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(3.47101e+09,'s^-1'), n=0.37, Ea=(99.6901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3;Y_rad_De;XH_Rrad_NDe] + [R3radExo;Y_rad;XH_Rrad_NDe] for rate rule [R3radExo;Y_rad_De;XH_Rrad_NDe]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction32',
    reactants = ['C=[C]OC1[CH]CC=CC=C1(2241)'],
    products = ['C=COC1C=CC=CC=C1(3356)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(3.70659e+09,'s^-1'), n=0.137, Ea=(39.225,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad_De;XH_Rrad] for rate rule [R5radEndo;Y_rad_De;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction33',
    reactants = ['C=[C]OC1[CH]CC=CC=C1(2241)'],
    products = ['C=[C]OC1[CH]CCC=CC=1(3410)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(2.125e+09,'s^-1'), n=0.991, Ea=(45.9529,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1_3_pentadiene;CH_end;CdHC_2] for rate rule [1_3_pentadiene;CH(CJ)_1;CdHC_2]
Euclidian distance = 1.0
family: Intra_ene_reaction"""),
)

reaction(
    label = 'reaction34',
    reactants = ['C=[C]OC1[CH]CC=CC=C1(2241)'],
    products = ['C=[C]O[CH]C1C=CC=CC1(3346)'],
    transitionState = 'TS34',
    kinetics = Arrhenius(A=(6.55606e+10,'s^-1'), n=0.64, Ea=(159.935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HR!H)CJ;CsJ;C] for rate rule [cCs(-HR!H)CJ;CsJ-CsH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction35',
    reactants = ['C=[C]OC1[CH]CC=CC=C1(2241)'],
    products = ['[CH2]C1C=CC=CC1O[C]=C(3358)'],
    transitionState = 'TS35',
    kinetics = Arrhenius(A=(3.53e+06,'s^-1'), n=1.73, Ea=(245.601,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HH)CJ;CsJ;C] for rate rule [cCs(-HH)CJ;CsJ-CsH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction36',
    reactants = ['C=[C]OC1[CH]CC=CC=C1(2241)'],
    products = ['C=C1OC2C=CC=CCC12(3411)'],
    transitionState = 'TS36',
    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;Y_rad_out;Cpri_rad_out_H/NonDeC]
Euclidian distance = 2.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction37',
    reactants = ['C=[C]OC1[CH]CC=CC=C1(2241)'],
    products = ['C=[C]OC1[CH]CC2C=CC21(3412)'],
    transitionState = 'TS37',
    kinetics = Arrhenius(A=(4.99998e+11,'s^-1'), n=0.0559095, Ea=(122.413,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1,3-butadiene_backbone;C=C_1;C=C_2] for rate rule [1,3-butadiene_backbone;CdH(C)_1;CdH(C)_2]
Euclidian distance = 1.41421356237
family: Intra_2+2_cycloaddition_Cd"""),
)

reaction(
    label = 'reaction38',
    reactants = ['H2CC(T)(358)', '[O]C1[CH]CC=CC=C1(1442)'],
    products = ['C=[C]OC1[CH]CC=CC=C1(2241)'],
    transitionState = 'TS38',
    kinetics = Arrhenius(A=(54738.4,'m^3/(mol*s)'), n=0.884925, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O_rad/NonDe;Birad]
Euclidian distance = 0
family: Birad_R_Recombination
Ea raised from -2.9 to 0 kJ/mol."""),
)

network(
    label = '494',
    isomers = [
        'C=[C]OC1[CH]CC=CC=C1(2241)',
    ],
    reactants = [
        ('C7H8(11)', 'CH2CO(43)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '494',
    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,
)

