species(
    label = 'C=[C]OC1[CH]C=CCC=C1(2243)',
    structure = SMILES('C=[C]OC1[CH]C=CCC=C1'),
    E0 = (298.493,'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=[0.464319,0.000537673,0.000306139,-4.53016e-07,1.90063e-10,36100,37.09], Tmin=(100,'K'), Tmax=(910.144,'K')), NASAPolynomial(coeffs=[53.4309,-0.0310085,2.64736e-05,-5.23212e-09,3.35366e-13,18123.7,-259.245], Tmin=(910.144,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(298.493,'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(O)C=C) + 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 = 'C=C1OC2[CH]C1[CH]CC=C2(3360)',
    structure = SMILES('C=C1OC2[CH]C1[CH]CC=C2'),
    E0 = (254.45,'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=[-0.854083,0.0835474,-1.45779e-05,-5.01687e-08,2.70348e-11,30798.7,4.98883], Tmin=(100,'K'), Tmax=(987.206,'K')), NASAPolynomial(coeffs=[26.4516,0.0267212,-9.99824e-06,1.95464e-09,-1.47805e-13,22785.2,-139.675], Tmin=(987.206,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(254.45,'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-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + 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(Cs_S)"""),
)

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=CCC=CC=1(3361)',
    structure = SMILES('C=[C]OC1C=CCC=CC=1'),
    E0 = (327.812,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,2950,3100,1380,975,1025,1650,1685,370,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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=C=CCC=C1(3362)',
    structure = SMILES('C=[C]OC1C=C=CCC=C1'),
    E0 = (448.603,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,2950,3100,1380,975,1025,1650,1685,370,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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=[0.177653,0.0629223,1.52649e-05,-6.65772e-08,2.99021e-11,54110.9,30.5857], Tmin=(100,'K'), Tmax=(993.205,'K')), NASAPolynomial(coeffs=[20.4659,0.0311063,-1.20351e-05,2.32466e-09,-1.7208e-13,47620,-79.5434], Tmin=(993.205,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(448.603,'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(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + ring(1_2_cycloheptadiene) + radical(C=CJO)"""),
)

species(
    label = 'C#COC1[CH]C=CCC=C1(3363)',
    structure = SMILES('C#COC1[CH]C=CCC=C1'),
    E0 = (268.076,'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=[0.251718,0.00445147,0.000296806,-4.47964e-07,1.89487e-10,32450,32.1811], Tmin=(100,'K'), Tmax=(909.732,'K')), NASAPolynomial(coeffs=[55.8427,-0.0364771,2.87535e-05,-5.64388e-09,3.62974e-13,13914.5,-277.037], Tmin=(909.732,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(268.076,'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-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Ct-CtOs) + group(Ct-CtH) + ring(1,4-Cycloheptadiene) + radical(C=CCJC(O)C=C)"""),
)

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=CCC=CC1(3323)',
    structure = SMILES('C=[C]OC1=C[CH]CC=CC1'),
    E0 = (393.104,'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=[0.704497,0.0137179,0.000226063,-3.41593e-07,1.43643e-10,47453,36.7604], Tmin=(100,'K'), Tmax=(911.14,'K')), NASAPolynomial(coeffs=[41.2986,-0.011441,1.55111e-05,-3.17349e-09,2.01624e-13,33702.6,-190.169], Tmin=(911.14,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(393.104,'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(Allyl_S) + radical(C=CJO)"""),
)

species(
    label = 'C=[C]OC1C=CCC=[C]C1(3319)',
    structure = SMILES('C=[C]OC1C=CCC=[C]C1'),
    E0 = (466.192,'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=[0.189298,0.0191588,0.000231894,-3.64034e-07,1.55843e-10,56267.7,37.7524], Tmin=(100,'K'), Tmax=(907.944,'K')), NASAPolynomial(coeffs=[48.1211,-0.0227823,2.16097e-05,-4.3516e-09,2.81698e-13,40588.7,-227.274], Tmin=(907.944,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(466.192,'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(Cds_S)"""),
)

species(
    label = '[CH]=COC1[CH]C=CCC=C1(3364)',
    structure = SMILES('[CH]=COC1[CH]C=CCC=C1'),
    E0 = (305.845,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,3120,650,792.5,1650,3010,987.5,1337.5,450,1655,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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=[0.172705,0.00238688,0.000316133,-4.74249e-07,2.00373e-10,36999.1,35.4118], Tmin=(100,'K'), Tmax=(908.658,'K')), NASAPolynomial(coeffs=[57.8702,-0.0380672,3.04122e-05,-5.99623e-09,3.87088e-13,17698.3,-285.926], Tmin=(908.658,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(305.845,'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(Cds_P) + radical(C=CCJC(O)C=C)"""),
)

species(
    label = 'C=CO[C]1[CH]C=CCC=C1(3365)',
    structure = SMILES('C=CO[C]1[CH]C=CCC=C1'),
    E0 = (258.965,'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=[0.155678,0.00725833,0.000292274,-4.43001e-07,1.87546e-10,31357,36.567], Tmin=(100,'K'), Tmax=(909.791,'K')), NASAPolynomial(coeffs=[55.4216,-0.0340115,2.7746e-05,-5.46595e-09,3.51367e-13,12952.9,-270.713], Tmin=(909.791,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(258.965,'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(O)C=C) + radical(C2CsJOC(O))"""),
)

species(
    label = 'C=[C]OC1[C]=CCC=CC1(3320)',
    structure = SMILES('C=[C]OC1[C]=CCC=CC1'),
    E0 = (466.192,'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=[0.189298,0.0191588,0.000231894,-3.64034e-07,1.55843e-10,56267.7,37.7524], Tmin=(100,'K'), Tmax=(907.944,'K')), NASAPolynomial(coeffs=[48.1211,-0.0227823,2.16097e-05,-4.3516e-09,2.81698e-13,40588.7,-227.274], Tmin=(907.944,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(466.192,'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(Cds_S)"""),
)

species(
    label = 'C=[C]OC1C=CC[C]=CC1(3315)',
    structure = SMILES('C=[C]OC1C=CC[C]=CC1'),
    E0 = (466.192,'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=[0.189298,0.0191588,0.000231894,-3.64034e-07,1.55843e-10,56267.7,37.7524], Tmin=(100,'K'), Tmax=(907.944,'K')), NASAPolynomial(coeffs=[48.1211,-0.0227823,2.16097e-05,-4.3516e-09,2.81698e-13,40588.7,-227.274], Tmin=(907.944,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(466.192,'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(Cds_S)"""),
)

species(
    label = 'C=COC1[C]=CCC=C[CH]1(3366)',
    structure = SMILES('C=COC1[C]=CCC=C[CH]1'),
    E0 = (296.591,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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=[0.218998,0.00340479,0.00030817,-4.62498e-07,1.95335e-10,35882.5,35.3159], Tmin=(100,'K'), Tmax=(908.866,'K')), NASAPolynomial(coeffs=[56.3995,-0.0356654,2.90611e-05,-5.7392e-09,3.70129e-13,17071.9,-277.657], Tmin=(908.866,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(296.591,'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(Cds_S) + radical(C=CCJC(O)C=C)"""),
)

species(
    label = 'C=[C]OC1C=[C]CC=CC1(3316)',
    structure = SMILES('C=[C]OC1C=[C]CC=CC1'),
    E0 = (466.192,'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=[0.189298,0.0191588,0.000231894,-3.64034e-07,1.55843e-10,56267.7,37.7524], Tmin=(100,'K'), Tmax=(907.944,'K')), NASAPolynomial(coeffs=[48.1211,-0.0227823,2.16097e-05,-4.3516e-09,2.81698e-13,40588.7,-227.274], Tmin=(907.944,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(466.192,'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(Cds_S) + 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]=[C]OC1C=CCC=CC1(3327)',
    structure = SMILES('[CH]=[C]OC1C=CCC=CC1'),
    E0 = (475.446,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,3120,650,792.5,1650,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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=[0.143164,0.0181389,0.000239864,-3.75796e-07,1.60887e-10,57384.3,37.8477], Tmin=(100,'K'), Tmax=(907.713,'K')), NASAPolynomial(coeffs=[49.5914,-0.0251835,2.29604e-05,-4.60855e-09,2.98651e-13,41215.1,-235.541], Tmin=(907.713,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(475.446,'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(Cds_P)"""),
)

species(
    label = 'C=COC1[CH]C=CC[C]=C1(3367)',
    structure = SMILES('C=COC1[CH]C=CC[C]=C1'),
    E0 = (296.591,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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=[0.218998,0.00340479,0.00030817,-4.62498e-07,1.95335e-10,35882.5,35.3159], Tmin=(100,'K'), Tmax=(908.866,'K')), NASAPolynomial(coeffs=[56.3995,-0.0356654,2.90611e-05,-5.7392e-09,3.70129e-13,17071.9,-277.657], Tmin=(908.866,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(296.591,'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(O)C=C) + radical(Cds_S)"""),
)

species(
    label = 'C=COC1[CH][C]=CCC=C1(3368)',
    structure = SMILES('C=COC1[CH][C]=CCC=C1'),
    E0 = (296.591,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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=[0.218998,0.00340479,0.00030817,-4.62498e-07,1.95335e-10,35882.5,35.3159], Tmin=(100,'K'), Tmax=(908.866,'K')), NASAPolynomial(coeffs=[56.3995,-0.0356654,2.90611e-05,-5.7392e-09,3.70129e-13,17071.9,-277.657], Tmin=(908.866,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(296.591,'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(O)C=C) + radical(Cds_S)"""),
)

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]C=[C]CC=C1(3369)',
    structure = SMILES('C=COC1[CH]C=[C]CC=C1'),
    E0 = (296.591,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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=[0.218998,0.00340479,0.00030817,-4.62498e-07,1.95335e-10,35882.5,35.3159], Tmin=(100,'K'), Tmax=(908.866,'K')), NASAPolynomial(coeffs=[56.3995,-0.0356654,2.90611e-05,-5.7392e-09,3.70129e-13,17071.9,-277.657], Tmin=(908.866,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(296.591,'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(Cds_S) + radical(C=CCJC(O)C=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]OC1C=CCC2[CH]C21(3370)',
    structure = SMILES('C=[C]OC1C=CCC2[CH]C21'),
    E0 = (470.563,'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=[0.251607,0.0596449,3.01081e-05,-8.18827e-08,3.50568e-11,56750.8,32.3622], Tmin=(100,'K'), Tmax=(991.828,'K')), NASAPolynomial(coeffs=[20.2222,0.0336256,-1.29971e-05,2.51442e-09,-1.86401e-13,50107.7,-77.3396], Tmin=(991.828,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(470.563,'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-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + polycyclic(s2_3_6_ene_2) + radical(C=CJO) + radical(cyclopropane)"""),
)

species(
    label = 'C=[C]OC1[CH]C2CC=CC21(3371)',
    structure = SMILES('C=[C]OC1[CH]C2CC=CC21'),
    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=C1OC2[CH]C=CCC1[CH]2(3372)',
    structure = SMILES('C=C1OC2[CH]C=CCC1[CH]2'),
    E0 = (177.161,'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=[-1.30001,0.0917984,-2.28613e-05,-5.00662e-08,2.90001e-11,21520.6,0.32265], Tmin=(100,'K'), Tmax=(972.97,'K')), NASAPolynomial(coeffs=[29.4205,0.0239001,-8.2142e-06,1.58503e-09,-1.21713e-13,12778.4,-161.249], Tmin=(972.97,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(177.161,'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(Tetrahydrofuran) + ring(Cycloheptene) + ring(Tetrahydrofuran) + radical(CCJCO) + radical(C=CCJCO)"""),
)

species(
    label = 'C=C1OC2[CH][CH]C1CC=C2(3373)',
    structure = SMILES('C=C1OC2[CH][CH]C1CC=C2'),
    E0 = (261.168,'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=[-1.03992,0.0543729,0.000132938,-2.5524e-07,1.12908e-10,31645,9.35821], Tmin=(100,'K'), Tmax=(931.252,'K')), NASAPolynomial(coeffs=[49.214,-0.0164431,1.33841e-05,-2.40912e-09,1.36184e-13,15996,-263.275], Tmin=(931.252,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(261.168,'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-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + 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(Cs_S)"""),
)

species(
    label = 'C=[C]OC1C2[CH]CC=CC21(3374)',
    structure = SMILES('C=[C]OC1C2[CH]CC=CC21'),
    E0 = (438.838,'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=[0.269397,0.0586771,3.38826e-05,-8.68194e-08,3.71282e-11,52935.1,31.9334], Tmin=(100,'K'), Tmax=(985.881,'K')), NASAPolynomial(coeffs=[20.5119,0.0328281,-1.24184e-05,2.39416e-09,-1.7802e-13,46208.7,-79.3086], Tmin=(985.881,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(438.838,'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(Cs_S) + radical(C=CJO)"""),
)

species(
    label = 'C=C1OC2[CH]C=CC[CH]C12(3375)',
    structure = SMILES('C=C1OC2[CH]C=CC[CH]C12'),
    E0 = (171.801,'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=[-1.31767,0.0959308,-4.32168e-05,-2.21856e-08,1.72848e-11,20872.9,0.447323], Tmin=(100,'K'), Tmax=(1003.13,'K')), NASAPolynomial(coeffs=[27.0941,0.0285713,-1.11773e-05,2.16823e-09,-1.60754e-13,12861.7,-148.231], Tmin=(1003.13,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(171.801,'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(Cs_S) + radical(C=CCJCO)"""),
)

species(
    label = '[CH]=CCC=CC=CO[C]=C(3376)',
    structure = SMILES('[CH]=CCC=CC=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(Cds_P) + radical(C=CJO)"""),
)

species(
    label = 'C=COC1C=CCC=CC=1(3377)',
    structure = SMILES('C=COC1C=CCC=CC=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=C=CCC=C1(3378)',
    structure = SMILES('C=COC1C=C=CCC=C1'),
    E0 = (208.859,'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=[-0.0232546,0.0610826,4.23041e-05,-1.05341e-07,4.59999e-11,25289.5,28.1768], Tmin=(100,'K'), Tmax=(968.492,'K')), NASAPolynomial(coeffs=[24.4149,0.0272974,-9.36758e-06,1.81472e-09,-1.39784e-13,17406.7,-105.199], Tmin=(968.492,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(208.859,'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(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + group(Cdd-CdsCds) + ring(1_2_cycloheptadiene)"""),
)

species(
    label = 'C=[C]O[CH]C1C=CCC=C1(3379)',
    structure = SMILES('C=[C]O[CH]C1C=CCC=C1'),
    E0 = (405.156,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,1685,370,2950,3100,1380,975,1025,1650,3025,407.5,1350,352.5,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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=[-0.841068,0.0898126,-4.68851e-05,-1.07609e-08,1.24049e-11,48918.1,35.0933], Tmin=(100,'K'), Tmax=(991.33,'K')), NASAPolynomial(coeffs=[23.0925,0.0296076,-1.08148e-05,1.98732e-09,-1.42302e-13,42385.9,-89.1769], Tmin=(991.33,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(405.156,'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)(Cds-Cds)CsH) + group(Cs-CsOsHH) + 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-Cyclohexadiene) + radical(CCsJOC(O)) + radical(C=CJO)"""),
)

species(
    label = 'C=C1OC2C=CCC=CC12(3380)',
    structure = SMILES('C=C1OC2C=CCC=CC12'),
    E0 = (-27.2028,'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=[-1.06654,0.0902156,-3.28022e-05,-3.16806e-08,2.06627e-11,-3070.46,-0.804642], Tmin=(100,'K'), Tmax=(990.842,'K')), NASAPolynomial(coeffs=[26.3696,0.0273892,-1.02552e-05,1.97193e-09,-1.46742e-13,-10860.4,-144.789], Tmin=(990.842,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-27.2028,'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-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Oxetane) + ring(1,4-Cycloheptadiene) + ring(Oxetane)"""),
)

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]C=CCC=C1(920)',
    structure = SMILES('[O]C1[CH]C=CCC=C1'),
    E0 = (218.046,'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=[1.91248,-0.0262131,0.000325392,-4.51224e-07,1.8528e-10,26367.5,27.7054], Tmin=(100,'K'), Tmax=(909.363,'K')), NASAPolynomial(coeffs=[45.8741,-0.0321613,2.60451e-05,-5.12021e-09,3.28674e-13,10622.6,-222.817], Tmin=(909.363,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(218.046,'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-(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(CC(C)OJ) + radical(C=CCJC(O)C=C)"""),
)

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=[C]OC1C=[C]CCC=C1(3381)',
    structure = SMILES('C=[C]OC1C=[C]CCC=C1'),
    E0 = (461.165,'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=[0.186891,0.0215922,0.000220236,-3.47893e-07,1.48932e-10,55660.9,37.5707], Tmin=(100,'K'), Tmax=(909.365,'K')), NASAPolynomial(coeffs=[46.5644,-0.0196024,1.96403e-05,-3.95826e-09,2.54711e-13,40494.6,-218.78], Tmin=(909.365,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(461.165,'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(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(1,4-Cycloheptadiene) + radical(Cds_S) + radical(C=CJO)"""),
)

species(
    label = 'C=[C]OC1[C]=CCCC=C1(3382)',
    structure = SMILES('C=[C]OC1[C]=CCCC=C1'),
    E0 = (461.165,'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=[0.186891,0.0215922,0.000220236,-3.47893e-07,1.48932e-10,55660.9,37.5707], Tmin=(100,'K'), Tmax=(909.365,'K')), NASAPolynomial(coeffs=[46.5644,-0.0196024,1.96403e-05,-3.95826e-09,2.54711e-13,40494.6,-218.78], Tmin=(909.365,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(461.165,'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(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + 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(Cds_S)"""),
)

species(
    label = 'C=COC1[C]=C[CH]CC=C1(3383)',
    structure = SMILES('C=COC1[C]=C[CH]CC=C1'),
    E0 = (362.534,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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=[0.168835,0.0146796,0.000255865,-3.94976e-07,1.68097e-10,43805.8,33.4005], Tmin=(100,'K'), Tmax=(909.17,'K')), NASAPolynomial(coeffs=[50.8087,-0.026318,2.35637e-05,-4.69911e-09,3.02682e-13,27084.1,-247.407], Tmin=(909.17,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(362.534,'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(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(1,4-Cycloheptadiene) + radical(Allyl_S) + radical(Cds_S)"""),
)

species(
    label = 'C=[C]O[C]1C=CCCC=C1(3384)',
    structure = SMILES('C=[C]OC1C=CCC[CH]C=1'),
    E0 = (376.271,'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=[-0.827227,0.0957073,-7.78542e-05,3.23309e-08,-5.39507e-12,45437.3,20.6101], Tmin=(100,'K'), Tmax=(1424.41,'K')), NASAPolynomial(coeffs=[20.6549,0.0353818,-1.43277e-05,2.59874e-09,-1.76765e-13,39317.4,-90.6283], Tmin=(1424.41,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(376.271,'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-CsCsHH) + 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) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(1,3-Cycloheptadiene) + radical(C=CJO) + radical(Allyl_S)"""),
)

species(
    label = '[CH]=[C]OC1C=CCCC=C1(3385)',
    structure = SMILES('[CH]=[C]OC1C=CCCC=C1'),
    E0 = (470.419,'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=[0.141278,0.0205658,0.000228231,-3.59688e-07,1.53992e-10,56777.5,37.6641], Tmin=(100,'K'), Tmax=(909.062,'K')), NASAPolynomial(coeffs=[48.033,-0.0220008,2.09894e-05,-4.2148e-09,2.7163e-13,41121.7,-227.038], Tmin=(909.062,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(470.419,'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(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(1,4-Cycloheptadiene) + radical(Cds_P) + radical(C=CJO)"""),
)

species(
    label = 'C=[C]OC1C=CC2C[CH]C21(3386)',
    structure = SMILES('C=[C]OC1C=CC2C[CH]C21'),
    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=[C]OC1[CH]C2CC2C=C1(3387)',
    structure = SMILES('C=[C]OC1[CH]C2CC2C=C1'),
    E0 = (443.861,'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=[0.317151,0.0515483,6.58841e-05,-1.28809e-07,5.42603e-11,53543.4,32.6101], Tmin=(100,'K'), Tmax=(962.49,'K')), NASAPolynomial(coeffs=[24.0276,0.0261406,-8.48976e-06,1.64752e-09,-1.29315e-13,45591.8,-98.4696], Tmin=(962.49,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(443.861,'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-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + polycyclic(s2_3_6_ene_1) + radical(CCJCO) + radical(C=CJO)"""),
)

species(
    label = 'C=C1OC2C=CC[CH][CH]C12(3388)',
    structure = SMILES('C=C1OC2C=CC[CH][CH]C12'),
    E0 = (249.006,'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=[-0.817974,0.0894305,-4.73914e-05,-4.9687e-09,8.45057e-12,30136.2,4.93089], Tmin=(100,'K'), Tmax=(1053.21,'K')), NASAPolynomial(coeffs=[22.1461,0.0341165,-1.40473e-05,2.68483e-09,-1.92889e-13,23529.7,-115.448], Tmin=(1053.21,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(249.006,'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-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(Oxetane) + ring(Cycloheptene) + ring(Oxetane) + radical(Cs_S) + radical(RCCJCC)"""),
)

species(
    label = '[CH]=CC(C=CC=C)O[C]=C(3389)',
    structure = SMILES('[CH]=CC(C=CC=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 = '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 = '[CH2]C1C=CC(C=C1)O[C]=C(3390)',
    structure = SMILES('[CH2]C1C=CC(C=C1)O[C]=C'),
    E0 = (398.305,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,1685,370,3000,3100,440,815,1455,1000,2950,3100,1380,975,1025,1650,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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=[-0.411054,0.0791282,-2.07535e-05,-3.46713e-08,2.02761e-11,48079.8,35.5388], Tmin=(100,'K'), Tmax=(978.252,'K')), NASAPolynomial(coeffs=[21.3207,0.0316027,-1.126e-05,2.05139e-09,-1.46858e-13,41850.2,-78.9354], Tmin=(978.252,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(398.305,'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)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(1,4-Cyclohexadiene) + radical(C=CJO) + radical(Isobutyl)"""),
)

species(
    label = 'C=C1OC2C=CCC1C=C2(2247)',
    structure = SMILES('C=C1OC2C=CCC1C=C2'),
    E0 = (-19.2214,'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=[-1.62822,0.074511,7.02964e-05,-1.84794e-07,8.57177e-11,-2063.94,3.43806], Tmin=(100,'K'), Tmax=(943.723,'K')), NASAPolynomial(coeffs=[48.0718,-0.0114926,8.86712e-06,-1.43773e-09,6.79552e-14,-16995.4,-262.866], Tmin=(943.723,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-19.2214,'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)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(oxepane) - ring(Oxane) + ring(Cycloheptane) + ring(36dihydro2hpyran)"""),
)

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 = (298.493,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (316.484,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (549.059,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (676.211,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (494.977,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (302.251,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (516.303,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (623.871,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (411.282,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (440.47,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (607.611,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (615.561,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (397.768,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (510.5,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (748.475,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (519.755,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (329.631,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (511.054,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (416.587,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (539.755,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (493.371,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (543.814,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (468.315,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (577.148,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (391.365,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (444.886,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (356.49,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (589.147,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (391.587,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (337.718,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (565.091,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (306.778,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (818.37,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (520.793,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (618.844,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS36',
    E0 = (610.534,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS37',
    E0 = (463.711,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS38',
    E0 = (794.671,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS39',
    E0 = (615.604,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS40',
    E0 = (456.13,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS41',
    E0 = (449.156,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS42',
    E0 = (356.49,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS43',
    E0 = (561.638,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS44',
    E0 = (316.275,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS45',
    E0 = (558.24,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS46',
    E0 = (306.024,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['C=[C]OC1[CH]C=CCC=C1(2243)'],
    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 = ['C=[C]OC1[CH]C=CCC=C1(2243)'],
    products = ['C=C1OC2[CH]C1[CH]CC=C2(3360)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(1.72e+06,'s^-1'), n=1.2, Ea=(17.9912,'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_cddouble]
Euclidian distance = 1.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(19)', 'C=[C]OC1C=CCC=CC=1(3361)'],
    products = ['C=[C]OC1[CH]C=CCC=C1(2243)'],
    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(19)', 'C=[C]OC1C=C=CCC=C1(3362)'],
    products = ['C=[C]OC1[CH]C=CCC=C1(2243)'],
    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 = ['H(19)', 'C#COC1[CH]C=CCC=C1(3363)'],
    products = ['C=[C]OC1[CH]C=CCC=C1(2243)'],
    transitionState = 'TS5',
    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 = 'reaction6',
    reactants = ['[CH]1C=C[CH]CC=C1(125)', 'CH2CO(43)'],
    products = ['C=[C]OC1[CH]C=CCC=C1(2243)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(23.3993,'m^3/(mol*s)'), n=2.021, Ea=(29.883,'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 = 'reaction7',
    reactants = ['C=[C]O[C]1C=CCC=CC1(3323)'],
    products = ['C=[C]OC1[CH]C=CCC=C1(2243)'],
    transitionState = 'TS7',
    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 = 'reaction8',
    reactants = ['C=[C]OC1C=CCC=[C]C1(3319)'],
    products = ['C=[C]OC1[CH]C=CCC=C1(2243)'],
    transitionState = 'TS8',
    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 = 'reaction9',
    reactants = ['[CH]=COC1[CH]C=CCC=C1(3364)'],
    products = ['C=[C]OC1[CH]C=CCC=C1(2243)'],
    transitionState = 'TS9',
    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 = 'reaction10',
    reactants = ['C=[C]OC1[CH]C=CCC=C1(2243)'],
    products = ['C=CO[C]1[CH]C=CCC=C1(3365)'],
    transitionState = 'TS10',
    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 = 'reaction11',
    reactants = ['C=[C]OC1[C]=CCC=CC1(3320)'],
    products = ['C=[C]OC1[CH]C=CCC=C1(2243)'],
    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="""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 = 'reaction12',
    reactants = ['C=[C]OC1C=CC[C]=CC1(3315)'],
    products = ['C=[C]OC1[CH]C=CCC=C1(2243)'],
    transitionState = 'TS12',
    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 = 'reaction13',
    reactants = ['C=COC1[C]=CCC=C[CH]1(3366)'],
    products = ['C=[C]OC1[CH]C=CCC=C1(2243)'],
    transitionState = 'TS13',
    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 = 'reaction14',
    reactants = ['C=[C]OC1C=[C]CC=CC1(3316)'],
    products = ['C=[C]OC1[CH]C=CCC=C1(2243)'],
    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_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 = 'reaction17',
    reactants = ['C=[C]OC1[CH]C=CC=CC1(2242)'],
    products = ['C=[C]OC1[CH]C=CCC=C1(2243)'],
    transitionState = 'TS15',
    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 = 'reaction16',
    reactants = ['[CH]=[C]OC1C=CCC=CC1(3327)'],
    products = ['C=[C]OC1[CH]C=CCC=C1(2243)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(74200,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleH;Cs_H_out_H/Cd] for rate rule [R5HJ_1;Cd_rad_out_singleH;Cs_H_out_H/Cd]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['C=COC1[CH]C=CC[C]=C1(3367)'],
    products = ['C=[C]OC1[CH]C=CCC=C1(2243)'],
    transitionState = 'TS17',
    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;Cd_H_out_doubleC]
Euclidian distance = 4.12310562562
family: intra_H_migration"""),
)

reaction(
    label = 'reaction18',
    reactants = ['C=COC1[CH][C]=CCC=C1(3368)'],
    products = ['C=[C]OC1[CH]C=CCC=C1(2243)'],
    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 [R5HJ_1;Cd_rad_out_Cd;Cd_H_out_doubleC]
Euclidian distance = 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction19',
    reactants = ['C=[C]OC1[CH]C=CCC=C1(2243)'],
    products = ['C=COC1[CH]C=C[CH]C=C1(3321)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(2.17074e+10,'s^-1'), n=0.96, Ea=(118.093,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_Cd;Cs_H_out_H/Cd] for rate rule [R6H_RSSMS;Cd_rad_out_Cd;Cs_H_out_H/Cd]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction20',
    reactants = ['C=COC1[CH]C=[C]CC=C1(3369)'],
    products = ['C=[C]OC1[CH]C=CCC=C1(2243)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(3.24775e+08,'s^-1'), n=1.35208, Ea=(243.164,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [RnH;Cd_rad_out_single;Cd_H_out_doubleC] + [RnH;Cd_rad_out_Cs;XH_out] for rate rule [R6HJ_2;Cd_rad_out_Cs;Cd_H_out_doubleC]
Euclidian distance = 2.82842712475
family: intra_H_migration"""),
)

reaction(
    label = 'reaction21',
    reactants = ['[CH]1C=C[CH]CC=C1(125)', '[CH2][C]=O(360)'],
    products = ['C=[C]OC1[CH]C=CCC=C1(2243)'],
    transitionState = 'TS21',
    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 = 'reaction22',
    reactants = ['C=[C]OC1[CH]C=CCC=C1(2243)'],
    products = ['C=[C]OC1C=CCC2[CH]C21(3370)'],
    transitionState = 'TS22',
    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 = 'reaction23',
    reactants = ['C=[C]OC1[CH]C=CCC=C1(2243)'],
    products = ['C=[C]OC1[CH]C2CC=CC21(3371)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(5.4227e+18,'s^-1'), n=-0.859165, Ea=(169.822,'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 = 'reaction24',
    reactants = ['C=[C]OC1[CH]C=CCC=C1(2243)'],
    products = ['C=C1OC2[CH]C=CCC1[CH]2(3372)'],
    transitionState = 'TS24',
    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_cddouble]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction25',
    reactants = ['C=[C]OC1[CH]C=CCC=C1(2243)'],
    products = ['C=C1OC2[CH][CH]C1CC=C2(3373)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(1.42658e+11,'s^-1'), n=0.0609759, Ea=(92.8718,'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_cddouble]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction26',
    reactants = ['C=[C]OC1[CH]C=CCC=C1(2243)'],
    products = ['C=[C]OC1C2[CH]CC=CC21(3374)'],
    transitionState = 'TS26',
    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 = 'reaction27',
    reactants = ['C=[C]OC1[CH]C=CCC=C1(2243)'],
    products = ['C=C1OC2[CH]C=CC[CH]C12(3375)'],
    transitionState = 'TS27',
    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 = 'reaction28',
    reactants = ['[CH]=CCC=CC=CO[C]=C(3376)'],
    products = ['C=[C]OC1[CH]C=CCC=C1(2243)'],
    transitionState = 'TS28',
    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 = 'reaction29',
    reactants = ['C=[C]OC1[CH]C=CCC=C1(2243)'],
    products = ['C=COC1C=CCC=CC=1(3377)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(5.4e+09,'s^-1'), n=-0.305, Ea=(93.094,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3;Y_rad_De;XH_Rrad_De] for rate rule [R3radExo;Y_rad_De;XH_Rrad_De]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction30',
    reactants = ['C=[C]OC1[CH]C=CCC=C1(2243)'],
    products = ['C=COC1C=C=CCC=C1(3378)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(1.85329e+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
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction31',
    reactants = ['C=[C]O[CH]C1C=CCC=C1(3379)'],
    products = ['C=[C]OC1[CH]C=CCC=C1(2243)'],
    transitionState = 'TS31',
    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 = 'reaction32',
    reactants = ['C=[C]OC1[CH]C=CCC=C1(2243)'],
    products = ['C=C1OC2C=CCC=CC12(3380)'],
    transitionState = 'TS32',
    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/OneDe]
Euclidian distance = 2.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction33',
    reactants = ['H2CC(T)(358)', '[O]C1[CH]C=CCC=C1(920)'],
    products = ['C=[C]OC1[CH]C=CCC=C1(2243)'],
    transitionState = 'TS33',
    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."""),
)

reaction(
    label = 'reaction34',
    reactants = ['H(19)', 'C=[C]OC1C=CC=CC=C1(3348)'],
    products = ['C=[C]OC1[CH]C=CCC=C1(2243)'],
    transitionState = 'TS34',
    kinetics = Arrhenius(A=(9.22566,'m^3/(mol*s)'), n=2.04274, Ea=(10.5229,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 101 used for Cds-CdH_Cds-CdH;HJ
Exact match found for rate rule [Cds-CdH_Cds-CdH;HJ]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction35',
    reactants = ['C=[C]OC1C=[C]CCC=C1(3381)'],
    products = ['C=[C]OC1[CH]C=CCC=C1(2243)'],
    transitionState = 'TS35',
    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 = 'reaction36',
    reactants = ['C=[C]OC1[C]=CCCC=C1(3382)'],
    products = ['C=[C]OC1[CH]C=CCC=C1(2243)'],
    transitionState = 'TS36',
    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 = 'reaction37',
    reactants = ['C=COC1[C]=C[CH]CC=C1(3383)'],
    products = ['C=[C]OC1[CH]C=CCC=C1(2243)'],
    transitionState = 'TS37',
    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 = 'reaction38',
    reactants = ['C=[C]O[C]1C=CCCC=C1(3384)'],
    products = ['C=[C]OC1[CH]C=CCC=C1(2243)'],
    transitionState = 'TS38',
    kinetics = Arrhenius(A=(4e+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 4.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction39',
    reactants = ['[CH]=[C]OC1C=CCCC=C1(3385)'],
    products = ['C=[C]OC1[CH]C=CCC=C1(2243)'],
    transitionState = 'TS39',
    kinetics = Arrhenius(A=(3.692e+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 [R7HJ_1;Cd_rad_out_singleH;Cs_H_out_H/NonDeC]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 4.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction40',
    reactants = ['C=[C]OC1[CH]C=CCC=C1(2243)'],
    products = ['C=[C]OC1C=CC2C[CH]C21(3386)'],
    transitionState = 'TS40',
    kinetics = Arrhenius(A=(5.4227e+18,'s^-1'), n=-0.859165, Ea=(157.636,'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 = 'reaction41',
    reactants = ['C=[C]OC1[CH]C=CCC=C1(2243)'],
    products = ['C=[C]OC1[CH]C2CC2C=C1(3387)'],
    transitionState = 'TS41',
    kinetics = Arrhenius(A=(2.1e+12,'s^-1'), n=0.14, Ea=(150.663,'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 = 'reaction42',
    reactants = ['C=[C]OC1[CH]C=CCC=C1(2243)'],
    products = ['C=C1OC2C=CC[CH][CH]C12(3388)'],
    transitionState = 'TS42',
    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 = 'reaction43',
    reactants = ['[CH]=CC(C=CC=C)O[C]=C(3389)'],
    products = ['C=[C]OC1[CH]C=CCC=C1(2243)'],
    transitionState = 'TS43',
    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 = 'reaction44',
    reactants = ['C=[C]OC1[CH]C=CCC=C1(2243)'],
    products = ['C=COC1C=CC=CC=C1(3356)'],
    transitionState = 'TS44',
    kinetics = Arrhenius(A=(2.14e+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_De;XH_Rrad_De] for rate rule [R6radExo;Y_rad_De;XH_Rrad_De]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction45',
    reactants = ['[CH2]C1C=CC(C=C1)O[C]=C(3390)'],
    products = ['C=[C]OC1[CH]C=CCC=C1(2243)'],
    transitionState = 'TS45',
    kinetics = Arrhenius(A=(1.31121e+11,'s^-1'), n=0.64, Ea=(159.935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HC)CJ;CsJ;C] for rate rule [cCs(-HC)CJ;CsJ-HH;C]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction46',
    reactants = ['C=[C]OC1[CH]C=CCC=C1(2243)'],
    products = ['C=C1OC2C=CCC1C=C2(2247)'],
    transitionState = 'TS46',
    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;Y_rad_out;Cpri_rad_out_H/NonDeC]
Euclidian distance = 2.0
family: Birad_recombination"""),
)

network(
    label = '496',
    isomers = [
        'C=[C]OC1[CH]C=CCC=C1(2243)',
    ],
    reactants = [
        ('C7H8(11)', 'CH2CO(43)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '496',
    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,
)

