species(
    label = '[CH2]OC1[CH]C=CC=CC1(8449)',
    structure = SMILES('[CH2]OC1C=C[CH]C=CC1'),
    E0 = (223.597,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,3000,3100,440,815,1455,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (122.164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.932879,0.000905919,0.00026984,-3.97719e-07,1.66909e-10,27065.4,31.0403], Tmin=(100,'K'), Tmax=(906.969,'K')), NASAPolynomial(coeffs=[45.7935,-0.0231727,2.22712e-05,-4.49746e-09,2.9164e-13,11780.8,-220.407], Tmin=(906.969,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(223.597,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(C=CCJC=C) + radical(CsJOCC2)"""),
)

species(
    label = 'CH2O(13)(14)',
    structure = SMILES('C=O'),
    E0 = (-119.055,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (30.026,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4140.62,'J/mol'), sigma=(3.59,'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=[4.79372,-0.00990833,3.7322e-05,-3.79285e-08,1.31773e-11,-14379.2,0.602798], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.16953,0.00619321,-2.25056e-06,3.65976e-10,-2.20149e-14,-14548.7,6.04208], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-119.055,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), label="""CH2O""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'C7H8(415)(414)',
    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 = '[CH]1C=CC2C[CH]C1CO2(8608)',
    structure = SMILES('[CH]1CC2[CH]C=CC1CO2'),
    E0 = (131.31,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (122.164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.838093,0.0625232,7.84818e-05,-1.78102e-07,8.03871e-11,16007.4,2.75018], Tmin=(100,'K'), Tmax=(941.747,'K')), NASAPolynomial(coeffs=[40.7407,-0.00281661,5.33594e-06,-8.68287e-10,3.46374e-14,3242.2,-221.543], Tmin=(941.747,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(131.31,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(oxepane) - ring(Oxane) + ring(Cycloheptane) + ring(Oxane) + radical(C=CCJCO) + radical(Cs_S)"""),
)

species(
    label = '[CH]1C=CCC2[CH]C1CO2(8609)',
    structure = SMILES('[CH]1C=CCC2[CH]C1CO2'),
    E0 = (153.078,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (122.164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.295196,0.0794532,-3.55599e-05,-9.48913e-09,8.55282e-12,18578.5,-1.29534], Tmin=(100,'K'), Tmax=(1070.63,'K')), NASAPolynomial(coeffs=[19.0779,0.0359134,-1.49651e-05,2.84714e-09,-2.02905e-13,12777.3,-103.801], Tmin=(1070.63,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(153.078,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Tetrahydrofuran) + ring(Cycloheptene) + ring(Tetrahydrofuran) + radical(Allyl_S) + radical(CCJCO)"""),
)

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

species(
    label = '[CH2]OC1C=CC=C=CC1(8610)',
    structure = SMILES('[CH2]OC1C=CC=C=CC1'),
    E0 = (327.274,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,3000,3100,440,815,1455,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (121.156,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.292708,0.0639385,-1.87832e-06,-4.47045e-08,2.16724e-11,39511,24.5113], Tmin=(100,'K'), Tmax=(999.908,'K')), NASAPolynomial(coeffs=[18.8609,0.0300567,-1.16534e-05,2.21828e-09,-1.61677e-13,33778.2,-75.1665], Tmin=(999.908,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(327.274,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cdd-CdsCds) + ring(1_2_cycloheptadiene) + radical(CsJOCC2)"""),
)

species(
    label = '[CH2]OC1C=C=CC=CC1(8611)',
    structure = SMILES('[CH2]OC1C=C=CC=CC1'),
    E0 = (327.274,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,3000,3100,440,815,1455,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (121.156,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.292708,0.0639385,-1.87832e-06,-4.47045e-08,2.16724e-11,39511,24.5113], Tmin=(100,'K'), Tmax=(999.908,'K')), NASAPolynomial(coeffs=[18.8609,0.0300567,-1.16534e-05,2.21828e-09,-1.61677e-13,33778.2,-75.1665], Tmin=(999.908,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(327.274,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cdd-CdsCds) + ring(1_2_cycloheptadiene) + radical(CsJOCC2)"""),
)

species(
    label = '[CH]1[CH]CC=CC=C1(1035)',
    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 = '[CH2]OC1C=CC[C]=CC1(8565)',
    structure = SMILES('[CH2]OC1C=CC[C]=CC1'),
    E0 = (359.714,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (122.164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.592138,0.0177767,0.000207762,-3.24021e-07,1.38151e-10,43439.8,33.0659], Tmin=(100,'K'), Tmax=(908.855,'K')), NASAPolynomial(coeffs=[42.3301,-0.0164527,1.75731e-05,-3.56565e-09,2.29741e-13,29680,-198.268], Tmin=(908.855,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(359.714,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(Cds_S) + radical(CsJOCC2)"""),
)

species(
    label = '[CH2]OC1C=[C]CC=CC1(8567)',
    structure = SMILES('[CH2]OC1C=[C]CC=CC1'),
    E0 = (359.714,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,3000,3100,440,815,1455,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (122.164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.592138,0.0177767,0.000207762,-3.24021e-07,1.38151e-10,43439.8,33.0659], Tmin=(100,'K'), Tmax=(908.855,'K')), NASAPolynomial(coeffs=[42.3301,-0.0164527,1.75731e-05,-3.56565e-09,2.29741e-13,29680,-198.268], Tmin=(908.855,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(359.714,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(Cds_S) + radical(CsJOCC2)"""),
)

species(
    label = 'CO[C]1C=C[CH]C=CC1(8612)',
    structure = SMILES('COC1=C[CH]C=C[CH]C1'),
    E0 = (137.311,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (122.164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.17275,-0.00956799,0.000306088,-4.39863e-07,1.83185e-10,16683.8,27.4369], Tmin=(100,'K'), Tmax=(906.167,'K')), NASAPolynomial(coeffs=[47.4934,-0.0268552,2.48583e-05,-5.00998e-09,3.25629e-13,603.901,-233.874], Tmin=(906.167,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(137.311,'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)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-OsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(C=CCJC=C) + radical(Allyl_S)"""),
)

species(
    label = '[CH2]OC1C=CCC=[C]C1(8562)',
    structure = SMILES('[CH2]OC1C=CCC=[C]C1'),
    E0 = (359.714,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,3000,3100,440,815,1455,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (122.164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.592138,0.0177767,0.000207762,-3.24021e-07,1.38151e-10,43439.8,33.0659], Tmin=(100,'K'), Tmax=(908.855,'K')), NASAPolynomial(coeffs=[42.3301,-0.0164527,1.75731e-05,-3.56565e-09,2.29741e-13,29680,-198.268], Tmin=(908.855,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(359.714,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(Cds_S) + radical(CsJOCC2)"""),
)

species(
    label = '[CH2]OC1[C]=CCC=CC1(8564)',
    structure = SMILES('[CH2]OC1[C]=CCC=CC1'),
    E0 = (359.714,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (122.164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.592138,0.0177767,0.000207762,-3.24021e-07,1.38151e-10,43439.8,33.0659], Tmin=(100,'K'), Tmax=(908.855,'K')), NASAPolynomial(coeffs=[42.3301,-0.0164527,1.75731e-05,-3.56565e-09,2.29741e-13,29680,-198.268], Tmin=(908.855,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(359.714,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(CsJOCC2) + radical(Cds_S)"""),
)

species(
    label = 'COC1[CH]C=C[CH]C=C1(8570)',
    structure = SMILES('COC1[CH]C=C[CH]C=C1'),
    E0 = (110.156,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (122.164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.49885,-0.0198966,0.000335849,-4.6769e-07,1.91691e-10,13408.8,30.3893], Tmin=(100,'K'), Tmax=(910.909,'K')), NASAPolynomial(coeffs=[46.8329,-0.0245376,2.33211e-05,-4.63703e-09,2.95023e-13,-2916.72,-228.368], Tmin=(910.909,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(110.156,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(C=CCJC=C) + radical(C=CCJC(O)C=C)"""),
)

species(
    label = 'COC1[C]=C[CH]C=CC1(8613)',
    structure = SMILES('COC1[C]=C[CH]C=CC1'),
    E0 = (277.854,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (122.164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.22359,-0.00127224,0.00026159,-3.78686e-07,1.57459e-10,33576.5,31.0525], Tmin=(100,'K'), Tmax=(908.771,'K')), NASAPolynomial(coeffs=[41.5227,-0.0163109,1.8457e-05,-3.75645e-09,2.4135e-13,19548.4,-196.395], Tmin=(908.771,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(277.854,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(C=CCJC=C) + radical(Cds_S)"""),
)

species(
    label = '[CH2]O[C]1C=CCC=CC1(8561)',
    structure = SMILES('[CH2]OC1=C[CH]CC=CC1'),
    E0 = (227.594,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,3000,3100,440,815,1455,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (122.164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.974269,0.000686392,0.00026686,-3.92435e-07,1.6434e-10,27543.9,30.9637], Tmin=(100,'K'), Tmax=(908.502,'K')), NASAPolynomial(coeffs=[45.2476,-0.0224881,2.15443e-05,-4.32774e-09,2.78911e-13,12411.3,-217.391], Tmin=(908.502,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(227.594,'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)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-OsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(Allyl_S) + radical(C=COCJ)"""),
)

species(
    label = '[CH2]OC1[CH]C=CCC=C1(8450)',
    structure = SMILES('[CH2]OC1[CH]C=CCC=C1'),
    E0 = (192.016,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (122.164,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4098.12,'J/mol'), sigma=(6.95722,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=640.12 K, Pc=27.61 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.8672,-0.000845263,0.000282012,-4.13012e-07,1.72377e-10,23272.2,32.4034], Tmin=(100,'K'), Tmax=(911.137,'K')), NASAPolynomial(coeffs=[47.641,-0.0246807,2.2438e-05,-4.44642e-09,2.83429e-13,7214.62,-230.245], Tmin=(911.137,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(192.016,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(CsJOCC2) + radical(C=CCJC(O)C=C)"""),
)

species(
    label = 'COC1C=C[CH]C=[C]C1(8614)',
    structure = SMILES('COC1C=C[CH]C=[C]C1'),
    E0 = (277.854,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (122.164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.22359,-0.00127224,0.00026159,-3.78686e-07,1.57459e-10,33576.5,31.0525], Tmin=(100,'K'), Tmax=(908.771,'K')), NASAPolynomial(coeffs=[41.5227,-0.0163109,1.8457e-05,-3.75645e-09,2.4135e-13,19548.4,-196.395], Tmin=(908.771,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(277.854,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(C=CCJC=C) + radical(Cds_S)"""),
)

species(
    label = 'COC1C=[C][CH]C=CC1(8615)',
    structure = SMILES('COC1C=[C]C=C[CH]C1'),
    E0 = (260.898,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (122.164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.476842,0.0864062,-6.20708e-05,1.93785e-08,-1.42221e-12,31550,15.3581], Tmin=(100,'K'), Tmax=(1150,'K')), NASAPolynomial(coeffs=[18.6158,0.0347,-1.38057e-05,2.5162e-09,-1.73305e-13,26186.5,-83.6485], Tmin=(1150,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(260.898,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cycloheptadiene) + radical(Allyl_S) + radical(C=CJC=C)"""),
)

species(
    label = 'COC1C=C[CH][C]=CC1(8616)',
    structure = SMILES('COC1[CH]C=C[C]=CC1'),
    E0 = (237.038,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (122.164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.77079,0.0968239,-8.44064e-05,3.81106e-08,-6.92009e-12,28687.5,13.8063], Tmin=(100,'K'), Tmax=(1317.25,'K')), NASAPolynomial(coeffs=[19.5342,0.0351648,-1.41924e-05,2.57472e-09,-1.75708e-13,23338.2,-89.7483], Tmin=(1317.25,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(237.038,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cycloheptadiene) + radical(C=CCJCO) + radical(C=CJC=C)"""),
)

species(
    label = '[CH2][O](3706)',
    structure = SMILES('[CH2][O]'),
    E0 = (192.903,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (30.026,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.88413,-0.00363931,3.28561e-05,-4.13635e-08,1.59642e-11,23210.8,7.47969], Tmin=(100,'K'), Tmax=(933.046,'K')), NASAPolynomial(coeffs=[6.69323,0.000290191,8.61298e-07,-1.56323e-10,7.33542e-15,21991.3,-9.60365], Tmin=(933.046,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(192.903,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(CsJOH) + radical(H3COJ)"""),
)

species(
    label = '[CH2]OC1C=CC2[CH]C2C1(8617)',
    structure = SMILES('[CH2]OC1C=CC2[CH]C2C1'),
    E0 = (363.395,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (122.164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.666401,0.0561587,1.46747e-05,-5.35193e-08,2.24181e-11,43841.2,27.9719], Tmin=(100,'K'), Tmax=(1032.94,'K')), NASAPolynomial(coeffs=[15.6813,0.0374963,-1.5559e-05,2.99803e-09,-2.16775e-13,38633,-55.1486], Tmin=(1032.94,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(363.395,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_3_6_ene_1) + radical(cyclopropane) + radical(CsJOCC2)"""),
)

species(
    label = '[CH2]OC1CC=CC2[CH]C21(8618)',
    structure = SMILES('[CH2]OC1CC=CC2[CH]C21'),
    E0 = (363.731,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (122.164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.611448,0.0594201,2.25539e-06,-3.86696e-08,1.6817e-11,43881.7,27.2613], Tmin=(100,'K'), Tmax=(1053.89,'K')), NASAPolynomial(coeffs=[14.7736,0.0390498,-1.62642e-05,3.1011e-09,-2.21499e-13,39042.8,-50.6016], Tmin=(1053.89,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(363.731,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_3_6_ene_1) + radical(cyclopropane) + radical(CsJOCC2)"""),
)

species(
    label = '[CH]1[CH]C2COC(C=C1)C2(8619)',
    structure = SMILES('[CH]1C=C[CH]C2CC1CO2'),
    E0 = (70.0927,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (122.164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.727362,0.0888062,-5.23508e-05,4.0114e-09,4.42212e-12,8613.24,-5.03901], Tmin=(100,'K'), Tmax=(1098.89,'K')), NASAPolynomial(coeffs=[21.0175,0.035582,-1.50907e-05,2.87773e-09,-2.04645e-13,2268.73,-119.119], Tmin=(1098.89,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(70.0927,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Tetrahydrofuran) + ring(Cycloheptene) + ring(Tetrahydrofuran) + radical(Allyl_S) + radical(C=CCJCO)"""),
)

species(
    label = '[CH]1[CH]C2COC2CC=C1(8620)',
    structure = SMILES('[CH]1C=C[CH]C2COC2C1'),
    E0 = (94.2887,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (122.164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.290204,0.0793958,-3.49128e-05,-9.15063e-09,8.08268e-12,11507.5,-4.91448], Tmin=(100,'K'), Tmax=(1086.5,'K')), NASAPolynomial(coeffs=[18.7985,0.0373305,-1.5785e-05,3.01014e-09,-2.14189e-13,5694.39,-106.253], Tmin=(1086.5,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(94.2887,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Oxetane) + ring(Cycloheptene) + ring(Oxetane) + radical(Allyl_S) + radical(Allyl_S)"""),
)

species(
    label = 'COC1C=C=CC=CC1(8621)',
    structure = SMILES('COC1C=C=CC=CC1'),
    E0 = (143.689,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (122.164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.60257,0.057278,1.45083e-05,-5.52122e-08,2.35529e-11,17419.4,23.9836], Tmin=(100,'K'), Tmax=(1019.3,'K')), NASAPolynomial(coeffs=[16.0516,0.0369691,-1.49363e-05,2.85127e-09,-2.05802e-13,12175.5,-61.1184], Tmin=(1019.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(143.689,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cdd-CdsCds) + ring(1_2_cycloheptadiene)"""),
)

species(
    label = 'COC1C=CC=C=CC1(8622)',
    structure = SMILES('COC1C=CC=C=CC1'),
    E0 = (143.689,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (122.164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.60257,0.057278,1.45083e-05,-5.52122e-08,2.35529e-11,17419.4,23.9836], Tmin=(100,'K'), Tmax=(1019.3,'K')), NASAPolynomial(coeffs=[16.0516,0.0369691,-1.49363e-05,2.85127e-09,-2.05802e-13,12175.5,-61.1184], Tmin=(1019.3,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(143.689,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cdd-CdsCds) + ring(1_2_cycloheptadiene)"""),
)

species(
    label = 'C1=CC2C=CC(C1)OC2(8451)',
    structure = SMILES('C1=CC2C=CC(C1)OC2'),
    E0 = (-62.6736,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (122.164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.977708,0.0681487,5.50261e-05,-1.50367e-07,6.93101e-11,-7320.95,1.58905], Tmin=(100,'K'), Tmax=(952.246,'K')), NASAPolynomial(coeffs=[40.5767,-0.00292552,3.98099e-06,-5.12031e-10,7.39202e-15,-19926.6,-221.488], Tmin=(952.246,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-62.6736,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(oxepane) - ring(Oxane) + ring(Cycloheptane) + ring(36dihydro2hpyran)"""),
)

species(
    label = '[CH2]OC=CC1[CH]C1C=C(8623)',
    structure = SMILES('[CH2]OC=CC1[CH]C1C=C'),
    E0 = (414.384,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2950,3150,900,1000,1100,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,3000,3100,440,815,1455,1000,2950,3100,1380,975,1025,1650,300,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (122.164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.22363,0.0581314,3.46155e-05,-9.65313e-08,4.3839e-11,49997.6,34.8429], Tmin=(100,'K'), Tmax=(948.865,'K')), NASAPolynomial(coeffs=[23.6551,0.0215722,-5.94634e-06,1.07145e-09,-8.37019e-14,42750.1,-91.7295], Tmin=(948.865,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(414.384,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(440.667,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(Cyclopropane) + radical(cyclopropane) + radical(C=COCJ)"""),
)

species(
    label = 'CH2(17)(18)',
    structure = SMILES('[CH2]'),
    E0 = (381.563,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1032.72,2936.3,3459],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (14.0266,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.8328,0.000224446,4.68033e-06,-6.04743e-09,2.59009e-12,45920.8,1.40666], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.16229,0.00281798,-7.56235e-07,5.05446e-11,5.65236e-15,46099.1,4.77656], Tmin=(1000,'K'), Tmax=(3000,'K'))], Tmin=(200,'K'), Tmax=(3000,'K'), E0=(381.563,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[O]C1C=C[CH]C=CC1(1515)',
    structure = SMILES('[O]C1C=C[CH]C=CC1'),
    E0 = (249.627,'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=[1.97778,-0.0244582,0.000313212,-4.3593e-07,1.79818e-10,30160.7,26.3437], Tmin=(100,'K'), Tmax=(905.282,'K')), NASAPolynomial(coeffs=[44.0319,-0.0306622,2.58834e-05,-5.17246e-09,3.36985e-13,15186.6,-213.008], Tmin=(905.282,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(249.627,'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(C=CCJC=C) + radical(CC(C)OJ)"""),
)

species(
    label = '[CH2]OC1=CC=CC=CC1(8624)',
    structure = SMILES('[CH2]OC1=CC=CC=CC1'),
    E0 = (161.636,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (121.156,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.452895,0.0757614,-1.07176e-05,-5.58682e-08,3.10406e-11,19620.9,27.141], Tmin=(100,'K'), Tmax=(947.138,'K')), NASAPolynomial(coeffs=[26.5402,0.0166854,-4.14006e-06,7.26535e-10,-5.81555e-14,12044.2,-114.624], Tmin=(947.138,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(161.636,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-OsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3,5-Cycloheptatriene) + radical(C=COCJ)"""),
)

species(
    label = '[CH2]O[C]1CC=CC=CC1(8625)',
    structure = SMILES('[CH2]O[C]1CC=CC=CC1'),
    E0 = (285.415,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,3000,3100,440,815,1455,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (122.164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.489802,0.09903,-9.82965e-05,5.22517e-08,-1.13154e-11,34488.9,15.3672], Tmin=(100,'K'), Tmax=(1105.84,'K')), NASAPolynomial(coeffs=[16.0996,0.0390236,-1.69017e-05,3.18209e-09,-2.22112e-13,30819.9,-66.336], Tmin=(1105.84,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(285.415,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cycloheptadiene) + radical(C2CsJOCs) + radical(CsJOCC2)"""),
)

species(
    label = '[CH2]OC1C[C]=CC=CC1(8626)',
    structure = SMILES('[CH2]OC1C[C]=CC=CC1'),
    E0 = (342.553,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,3000,3100,440,815,1455,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (122.164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.83482,0.0977662,-8.9253e-05,4.167e-08,-7.74634e-12,41380.7,17.1312], Tmin=(100,'K'), Tmax=(1296.67,'K')), NASAPolynomial(coeffs=[20.6145,0.031599,-1.27102e-05,2.31654e-09,-1.58931e-13,35818.2,-91.9218], Tmin=(1296.67,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(342.553,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cycloheptadiene) + radical(Cds_S) + radical(CsJOCC2)"""),
)

species(
    label = '[CH2]OC1CC=[C]C=CC1(8627)',
    structure = SMILES('[CH2]OC1CC=[C]C=CC1'),
    E0 = (303.706,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,3000,3100,440,815,1455,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (122.164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.875478,0.0996979,-9.3724e-05,4.58281e-08,-8.94152e-12,36709.3,16.3979], Tmin=(100,'K'), Tmax=(1238.65,'K')), NASAPolynomial(coeffs=[19.804,0.032917,-1.28525e-05,2.30126e-09,-1.56364e-13,31586.4,-87.7945], Tmin=(1238.65,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(303.706,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cycloheptadiene) + radical(CsJOCC2) + radical(C=CJC=C)"""),
)

species(
    label = 'COC1[CH]C=[C]C=CC1(8628)',
    structure = SMILES('COC1[CH]C=[C]C=CC1'),
    E0 = (237.038,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,2750,2800,2850,1350,1500,750,1050,1375,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (122.164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.77079,0.0968239,-8.44064e-05,3.81106e-08,-6.92009e-12,28687.5,13.8063], Tmin=(100,'K'), Tmax=(1317.25,'K')), NASAPolynomial(coeffs=[19.5342,0.0351648,-1.41924e-05,2.57472e-09,-1.75708e-13,23338.2,-89.7483], Tmin=(1317.25,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(237.038,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cycloheptadiene) + radical(C=CJC=C) + radical(C=CCJCO)"""),
)

species(
    label = '[CH2]OC1C[CH]C2C=CC21(8629)',
    structure = SMILES('[CH2]OC1C[CH]C2C=CC21'),
    E0 = (380.129,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (122.164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.770818,0.0544612,1.6209e-05,-5.28306e-08,2.16561e-11,45849.5,26.4976], Tmin=(100,'K'), Tmax=(1041.21,'K')), NASAPolynomial(coeffs=[14.758,0.0388598,-1.62509e-05,3.12737e-09,-2.2532e-13,40869.7,-51.4736], Tmin=(1041.21,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(380.129,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(s2_4_5_ane) - ring(Cyclopentane) - ring(Cyclobutane) + ring(Cyclopentane) + ring(Cyclobutene) + radical(Cs_S) + radical(CsJOCC2)"""),
)

species(
    label = '[CH2]OC1CC2[CH]C=CC21(8630)',
    structure = SMILES('[CH2]OC1CC2[CH]C=CC21'),
    E0 = (283.979,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (122.164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.774165,0.0502293,3.87432e-05,-8.20102e-08,3.32597e-11,34289.1,23.6577], Tmin=(100,'K'), Tmax=(1003.07,'K')), NASAPolynomial(coeffs=[16.8255,0.0359958,-1.44067e-05,2.78581e-09,-2.04378e-13,28564.9,-66.3121], Tmin=(1003.07,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(283.979,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_5_ene_1) + radical(CsJOCC2) + radical(cyclopentene-allyl)"""),
)

species(
    label = '[CH]1[CH]C2CC=CC1CO2(8631)',
    structure = SMILES('[CH]1[CH]C2CC=CC1CO2'),
    E0 = (214.295,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (122.164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.432295,0.0534411,9.45342e-05,-1.90985e-07,8.44191e-11,25973.9,6.59088], Tmin=(100,'K'), Tmax=(939.355,'K')), NASAPolynomial(coeffs=[39.1609,-0.00306936,5.78722e-06,-9.73908e-10,4.24843e-14,13590.2,-208.269], Tmin=(939.355,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(214.295,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(oxepane) - ring(Oxane) + ring(Cycloheptane) + ring(Oxane) + radical(CCJCO) + radical(Cs_S)"""),
)

species(
    label = '[CH2]C=CC=CC=CO[CH2](8632)',
    structure = SMILES('[CH2]C=CC=CC=CO[CH2]'),
    E0 = (229.622,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2995,3001,3007,3013,3019,3025,975,980,985,990,995,1000,1300,1315,1330,1345,1360,1375,400,420,440,460,480,500,1630,1640,1650,1660,1670,1680,200,800,1200,1600],'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 = (122.164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.467674,0.0740747,4.29364e-06,-7.6599e-08,4.00731e-11,27800.4,34.0098], Tmin=(100,'K'), Tmax=(928.432,'K')), NASAPolynomial(coeffs=[27.3514,0.0162772,-2.58737e-06,3.34459e-10,-2.8312e-14,19960.2,-112.539], Tmin=(928.432,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(229.622,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(Cs-(Cds-Cds)HHH) + group(Cs-OsHHH) + 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) + radical(C=CC=CCJ) + radical(C=COCJ)"""),
)

species(
    label = 'COC1=CC=CC=CC1(8633)',
    structure = SMILES('COC1=CC=CC=CC1'),
    E0 = (-30.3711,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (122.164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.570748,0.0778776,-9.11143e-06,-5.84792e-08,3.19538e-11,-3467.57,25.0785], Tmin=(100,'K'), Tmax=(948.756,'K')), NASAPolynomial(coeffs=[26.5477,0.0194781,-5.21189e-06,9.18966e-10,-7.13352e-14,-11130.7,-117.592], Tmin=(948.756,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-30.3711,'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)HH) + group(Cs-OsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3,5-Cycloheptatriene)"""),
)

species(
    label = '[CH2]OC1[CH]CC=CC=C1(8448)',
    structure = SMILES('[CH2]OC1[CH]CC=CC=C1'),
    E0 = (304.276,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,3000,3100,440,815,1455,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (122.164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.60699,0.0853836,-4.6141e-05,-7.84275e-09,1.06243e-11,36775.9,19.2417], Tmin=(100,'K'), Tmax=(1004.75,'K')), NASAPolynomial(coeffs=[22.3626,0.027721,-1.04884e-05,1.96358e-09,-1.41649e-13,30455,-100.168], Tmin=(1004.75,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(304.276,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cycloheptadiene) + radical(CCJCO) + radical(CsJOCC2)"""),
)

species(
    label = '[CH2]O[CH]C1C=CC=CC1(8634)',
    structure = SMILES('[CH2]O[CH]C1C=CC=CC1'),
    E0 = (285.766,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,3025,407.5,1350,352.5,3000,3100,440,815,1455,1000,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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 = (122.164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.238874,0.0641657,4.87154e-06,-5.5911e-08,2.70155e-11,34521.8,29.9445], Tmin=(100,'K'), Tmax=(968.622,'K')), NASAPolynomial(coeffs=[19.4473,0.0293461,-1.01245e-05,1.84346e-09,-1.33332e-13,28713,-72.8895], Tmin=(968.622,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(285.766,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(444.824,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cyclohexadiene) + radical(CCsJOCs) + radical(CsJOCC)"""),
)

species(
    label = 'C1C=CC2COC2CC=1(8455)',
    structure = SMILES('C1C=CC2COC2CC=1'),
    E0 = (-91.0255,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (122.164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.36019,0.15198,-0.000308242,3.30398e-07,-1.29613e-10,-10787.8,-18.1114], Tmin=(100,'K'), Tmax=(847.044,'K')), NASAPolynomial(coeffs=[-5.42674,0.0880068,-4.76594e-05,9.37746e-09,-6.50531e-13,-7114.98,18.4459], Tmin=(847.044,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-91.0255,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Oxetane) + ring(1,3-Cycloheptadiene) + ring(Oxetane)"""),
)

species(
    label = '[CH2]OC1C=CC=CC=C1(8582)',
    structure = SMILES('[CH2]OC1C=CC=CC=C1'),
    E0 = (192.001,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,3000,3100,440,815,1455,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (121.156,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.647238,0.0859127,-4.91154e-05,-7.66558e-09,1.1506e-11,23274.2,26.8], Tmin=(100,'K'), Tmax=(988.1,'K')), NASAPolynomial(coeffs=[23.6724,0.0232861,-8.42668e-06,1.57352e-09,-1.14938e-13,16719.3,-99.0864], Tmin=(988.1,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(192.001,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3,5-Cycloheptatriene) + radical(CsJOCC2)"""),
)

species(
    label = '[CH2]OC1C=CC=[C]CC1(8635)',
    structure = SMILES('[CH2]OC1C=CC=[C]CC1'),
    E0 = (342.216,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,3000,3100,440,815,1455,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (122.164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.0511,0.0975468,-8.6755e-05,3.86948e-08,-6.79828e-12,41352.3,18.8254], Tmin=(100,'K'), Tmax=(1379.24,'K')), NASAPolynomial(coeffs=[23.083,0.0275539,-1.06332e-05,1.90043e-09,-1.28918e-13,34695,-105.367], Tmin=(1379.24,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(342.216,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cycloheptadiene) + radical(Cds_S) + radical(CsJOCC2)"""),
)

species(
    label = '[CH2]O[C]1C=CC=CCC1(8636)',
    structure = SMILES('[CH2]OC1=C[CH]C=CCC1'),
    E0 = (188.206,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (122.164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.0887,-0.00641741,0.000295392,-4.28613e-07,1.79247e-10,22806.9,31.3308], Tmin=(100,'K'), Tmax=(905.468,'K')), NASAPolynomial(coeffs=[47.4356,-0.0271498,2.49066e-05,-5.02579e-09,3.27602e-13,6870.56,-229.318], Tmin=(905.468,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(188.206,'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)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-OsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(C=CCJC=C) + radical(C=COCJ)"""),
)

species(
    label = '[CH2]OC1C=C[C]=CCC1(8637)',
    structure = SMILES('[CH2]OC1C=C[C]=CCC1'),
    E0 = (303.37,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,3000,3100,440,815,1455,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (122.164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.06343,0.0991899,-9.04042e-05,4.20098e-08,-7.71292e-12,36679.5,17.9871], Tmin=(100,'K'), Tmax=(1321.59,'K')), NASAPolynomial(coeffs=[22.0728,0.0291647,-1.09259e-05,1.91759e-09,-1.28855e-13,30564.1,-100.083], Tmin=(1321.59,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(303.37,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cycloheptadiene) + radical(C=CJC=C) + radical(CsJOCC2)"""),
)

species(
    label = '[CH2]OC1[C]=CC=CCC1(8638)',
    structure = SMILES('[CH2]OC1[C]=CC=CCC1'),
    E0 = (342.216,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,3000,3100,440,815,1455,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (122.164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.0511,0.0975468,-8.6755e-05,3.86948e-08,-6.79828e-12,41352.3,18.8254], Tmin=(100,'K'), Tmax=(1379.24,'K')), NASAPolynomial(coeffs=[23.083,0.0275539,-1.06332e-05,1.90043e-09,-1.28918e-13,34695,-105.367], Tmin=(1379.24,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(342.216,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cycloheptadiene) + radical(CsJOCC2) + radical(Cds_S)"""),
)

species(
    label = '[CH2]OC1C=[C]C=CCC1(8639)',
    structure = SMILES('[CH2]OC1C=[C]C=CCC1'),
    E0 = (303.37,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,3000,3100,440,815,1455,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (122.164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.06343,0.0991899,-9.04042e-05,4.20098e-08,-7.71293e-12,36679.5,17.9871], Tmin=(100,'K'), Tmax=(1321.59,'K')), NASAPolynomial(coeffs=[22.0728,0.0291647,-1.09259e-05,1.9176e-09,-1.28855e-13,30564.1,-100.083], Tmin=(1321.59,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(303.37,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cycloheptadiene) + radical(CsJOCC2) + radical(C=CJC=C)"""),
)

species(
    label = '[CH2]OC1[CH]C2C=CC2C1(8640)',
    structure = SMILES('[CH2]OC1[CH]C2C=CC2C1'),
    E0 = (385.489,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (122.164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.784065,0.0504148,3.60892e-05,-7.98136e-08,3.28529e-11,46497.3,26.3866], Tmin=(100,'K'), Tmax=(995.959,'K')), NASAPolynomial(coeffs=[16.9211,0.03445,-1.3432e-05,2.57711e-09,-1.88942e-13,40860.4,-63.5621], Tmin=(995.959,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(385.489,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(s2_4_5_ane) - ring(Cyclopentane) - ring(Cyclobutane) + ring(Cyclopentane) + ring(Cyclobutene) + radical(CsJOCC2) + radical(CCJCO)"""),
)

species(
    label = 'COC1C=CC=CC=C1(8591)',
    structure = SMILES('COC1C=CC=CC=C1'),
    E0 = (8.41607,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (122.164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.345171,0.0793504,-3.31025e-05,-1.76431e-08,1.31396e-11,1182.9,26.2999], Tmin=(100,'K'), Tmax=(1011.42,'K')), NASAPolynomial(coeffs=[20.8685,0.0301871,-1.1702e-05,2.20459e-09,-1.58893e-13,-4884.84,-85.0671], Tmin=(1011.42,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(8.41607,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-OsHHH) + 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 = '[CH2]OC1=CC=CC[CH]C1(8641)',
    structure = SMILES('[CH2]OC1=CC=CC[CH]C1'),
    E0 = (263.442,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,3000,3100,440,815,1455,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (122.164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.389909,0.0837075,-5.29136e-05,6.41958e-09,4.08949e-12,31853.9,19.3805], Tmin=(100,'K'), Tmax=(1040.9,'K')), NASAPolynomial(coeffs=[19.2616,0.0318602,-1.23085e-05,2.25984e-09,-1.58504e-13,26480.6,-82.3739], Tmin=(1040.9,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(263.442,'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-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-OsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cycloheptadiene) + radical(RCCJCC) + radical(C=COCJ)"""),
)

species(
    label = '[CH2]OC1C=CC=CC1[CH2](8642)',
    structure = SMILES('[CH2]OC1C=CC=CC1[CH2]'),
    E0 = (293.227,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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 = (122.164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.226474,0.0633949,1.01596e-05,-6.30988e-08,2.99703e-11,35420.6,29.9237], Tmin=(100,'K'), Tmax=(963.567,'K')), NASAPolynomial(coeffs=[20.05,0.0286017,-9.61998e-06,1.74515e-09,-1.2694e-13,29395.3,-76.4197], Tmin=(963.567,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(293.227,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(444.824,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cyclohexadiene) + radical(CsJOCC2) + radical(Isobutyl)"""),
)

species(
    label = 'C1C=CC2CC(C=1)CO2(8643)',
    structure = SMILES('C1C=CC2CC(C=1)CO2'),
    E0 = (-91.3618,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (122.164,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.3132,0.148808,-0.000296128,3.15979e-07,-1.24241e-10,-10827.9,-17.3719], Tmin=(100,'K'), Tmax=(841.311,'K')), NASAPolynomial(coeffs=[-4.42666,0.0863102,-4.68774e-05,9.25723e-09,-6.44445e-13,-7568.37,13.3692], Tmin=(841.311,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-91.3618,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(457.296,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Tetrahydrofuran) + ring(1,3-Cycloheptadiene) + ring(Tetrahydrofuran)"""),
)

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

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

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

transitionState(
    label = 'TS1',
    E0 = (223.597,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (244.517,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (293.167,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (555.861,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (555.861,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (265.022,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (516.614,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (516.614,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (355.212,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (509.083,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (509.083,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (280.081,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (322.163,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (343.072,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (641.997,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (336.624,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (300.797,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (308.583,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (531.853,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (468.918,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (468.918,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (292.738,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (290.453,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (241.379,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (241.379,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (231.798,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (561.434,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (631.19,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (384.718,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (407.044,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (542.749,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (450.983,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (430.116,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (450.646,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (403.002,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS36',
    E0 = (249.538,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS37',
    E0 = (256.818,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS38',
    E0 = (301.844,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS39',
    E0 = (350.229,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS40',
    E0 = (445.701,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS41',
    E0 = (231.882,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS42',
    E0 = (403.793,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS43',
    E0 = (542.412,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS44',
    E0 = (280.165,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS45',
    E0 = (450.647,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS46',
    E0 = (386.525,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS47',
    E0 = (564.372,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS48',
    E0 = (450.646,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS49',
    E0 = (241.379,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS50',
    E0 = (379.997,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS51',
    E0 = (453.162,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS52',
    E0 = (230.71,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    products = ['CH2O(13)(14)', 'C7H8(415)(414)'],
    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 = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    products = ['[CH]1C=CC2C[CH]C1CO2(8608)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(414000,'s^-1'), n=1.14, Ea=(20.92,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [R7plus;doublebond_intra_HNd_pri;radadd_intra_cs2H] for rate rule [R8;doublebond_intra_HNd_pri;radadd_intra_cs2H]
Euclidian distance = 1.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    products = ['[CH]1C=CCC2[CH]C1CO2(8609)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(1.58148e+08,'s^-1'), n=0.696039, Ea=(69.5697,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7plus;doublebond_intra;radadd_intra_cs2H] for rate rule [R9;doublebond_intra;radadd_intra_cs2H]
Euclidian distance = 1.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)(3)', '[CH2]OC1C=CC=C=CC1(8610)'],
    products = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(1.149e+09,'cm^3/(mol*s)'), n=1.595, Ea=(16.7946,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Ca_Cds-OneDeH;HJ] for rate rule [Ca_Cds-CdH;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['H(3)(3)', '[CH2]OC1C=C=CC=CC1(8611)'],
    products = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(1.149e+09,'cm^3/(mol*s)'), n=1.595, Ea=(16.7946,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Ca_Cds-OneDeH;HJ] for rate rule [Ca_Cds-CdH;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['CH2O(13)(14)', '[CH]1[CH]CC=CC=C1(1035)'],
    products = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(0.0129598,'m^3/(mol*s)'), n=2.4275, Ea=(50.8904,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-CdCsH] for rate rule [Od_CO-HH;CsJ-CdCsH]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['[CH2]OC1C=CC[C]=CC1(8565)'],
    products = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(1.448e+10,'s^-1'), n=0.82, Ea=(156.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 154 used for R2H_S;Cd_rad_out_Cd;Cs_H_out_H/Cd
Exact match found for rate rule [R2H_S;Cd_rad_out_Cd;Cs_H_out_H/Cd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH2]OC1C=[C]CC=CC1(8567)'],
    products = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(1.448e+10,'s^-1'), n=0.82, Ea=(156.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 154 used for R2H_S;Cd_rad_out_Cd;Cs_H_out_H/Cd
Exact match found for rate rule [R2H_S;Cd_rad_out_Cd;Cs_H_out_H/Cd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    products = ['CO[C]1C=C[CH]C=CC1(8612)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(25964.4,'s^-1'), n=2.44333, Ea=(131.615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS;C_rad_out_2H;Cs_H_out_noH] for rate rule [R3H_SS_O;C_rad_out_2H;Cs_H_out_noH]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[CH2]OC1C=CCC=[C]C1(8562)'],
    products = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    transitionState = 'TS10',
    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="""Estimated using template [R3H_DS;Cd_rad_out_Cs;Cs_H_out_1H] for rate rule [R3H_DS;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 = 'reaction11',
    reactants = ['[CH2]OC1[C]=CCC=CC1(8564)'],
    products = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    transitionState = 'TS11',
    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="""Estimated using template [R3H_DS;Cd_rad_out_Cs;Cs_H_out_1H] for rate rule [R3H_DS;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 = 'reaction12',
    reactants = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    products = ['COC1[CH]C=C[CH]C=C1(8570)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(42200,'s^-1'), n=1.93, Ea=(56.484,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_SSS;C_rad_out_2H;Cs_H_out_H/Cd] for rate rule [R4H_SSS_OCs;C_rad_out_2H;Cs_H_out_H/Cd]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['COC1[C]=C[CH]C=CC1(8613)'],
    products = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(111300,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_RSS;Cd_rad_out;Cs_H_out] for rate rule [R4H_SSS;Cd_rad_out_Cd;Cs_H_out_2H]
Euclidian distance = 2.44948974278
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['[CH2]O[C]1C=CCC=CC1(8561)'],
    products = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(2.30755e+06,'s^-1'), n=1.805, Ea=(115.478,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_SDS;C_rad_out_single;Cs_H_out_H/Cd] for rate rule [R4H_SDS;C_rad_out_NDMustO;Cs_H_out_H/Cd]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    products = ['[CH2]OC1[CH]C=CCC=C1(8450)'],
    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 = ['COC1C=C[CH]C=[C]C1(8614)'],
    products = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(4.80135e+06,'s^-1'), n=1.37273, Ea=(58.7699,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_SSSS;Y_rad_out;Cs_H_out_2H] for rate rule [R5H_SSSS;Cd_rad_out_Cd;Cs_H_out_2H]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['COC1C=[C][CH]C=CC1(8615)'],
    products = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(263079,'s^-1'), n=1.73643, Ea=(39.8993,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_RSSR;Y_rad_out;Cs_H_out_2H] for rate rule [R5H_DSSS;Cd_rad_out;Cs_H_out_2H]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction18',
    reactants = ['COC1C=C[CH][C]=CC1(8616)'],
    products = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(2.17493e+06,'s^-1'), n=1.01509, Ea=(71.5445,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6H_RSSSR;Y_rad_out;Cs_H_out_2H] for rate rule [R6H_DSSSS;Cd_rad_out;Cs_H_out_2H]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction19',
    reactants = ['[CH]1[CH]CC=CC=C1(1035)', '[CH2][O](3706)'],
    products = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(5.42928e+07,'m^3/(mol*s)'), n=0.107721, Ea=(5.76381,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [Y_rad;C_rad/H/CdCs]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction20',
    reactants = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    products = ['[CH2]OC1C=CC2[CH]C2C1(8617)'],
    transitionState = 'TS20',
    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_csHDe] for rate rule [Rn0c7_beta_short;doublebond_intra_pri_HNd_Cs;radadd_intra_csHCd]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction21',
    reactants = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    products = ['[CH2]OC1CC=CC2[CH]C21(8618)'],
    transitionState = 'TS21',
    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_csHDe] for rate rule [Rn0c7_beta_short;doublebond_intra_pri_HNd_Cs;radadd_intra_csHCd]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction22',
    reactants = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    products = ['[CH]1[CH]C2COC(C=C1)C2(8619)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(6.80916e+06,'s^-1'), n=0.895, Ea=(69.1406,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6plus;doublebond_intra_pri_HNd_Cs;radadd_intra_cs2H] for rate rule [Rn2c7_beta_long;doublebond_intra_pri_HNd_Cs;radadd_intra_cs2H]
Euclidian distance = 3.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction23',
    reactants = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    products = ['[CH]1[CH]C2COC2CC=C1(8620)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(2.54811e+07,'s^-1'), n=0.785425, Ea=(66.8554,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6plus;doublebond_intra_pri;radadd_intra_cs2H] for rate rule [Rn2c7_alpha_long;doublebond_intra_pri;radadd_intra_cs2H]
Euclidian distance = 3.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction24',
    reactants = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    products = ['COC1C=C=CC=CC1(8621)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(1.07e+09,'s^-1'), n=0.137, Ea=(17.782,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad_De] for rate rule [R5radExo;Y_rad;XH_Rrad_De]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction25',
    reactants = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    products = ['COC1C=CC=C=CC1(8622)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(1.07e+09,'s^-1'), n=0.137, Ea=(17.782,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R6;Y_rad;XH_Rrad_De] for rate rule [R6radExo;Y_rad;XH_Rrad_De]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction26',
    reactants = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    products = ['C1=CC2C=CC(C1)OC2(8451)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(2.53377e+11,'s^-1'), n=0.0685, Ea=(8.20064,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R6;C_rad_out_2H;Cpri_rad_out_single] + [R6_SSSDS;C_rad_out_single;Cpri_rad_out_single] for rate rule [R6_SSSDS;C_rad_out_2H;Cpri_rad_out_H/OneDe]
Euclidian distance = 2.2360679775
family: Birad_recombination"""),
)

reaction(
    label = 'reaction27',
    reactants = ['[CH2]OC=CC1[CH]C1C=C(8623)'],
    products = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(6.21184e+10,'s^-1'), n=0.288169, Ea=(147.049,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1_5_unsaturated_hexane] for rate rule [1_5_hexadiene]
Euclidian distance = 1.0
family: 6_membered_central_C-C_shift"""),
)

reaction(
    label = 'reaction28',
    reactants = ['CH2(17)(18)', '[O]C1C=C[CH]C=CC1(1515)'],
    products = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(1355.7,'m^3/(mol*s)'), n=1.40819, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O_rad/NonDe;Birad]
Euclidian distance = 0
family: Birad_R_Recombination
Ea raised from -12.0 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction29',
    reactants = ['H(3)(3)', '[CH2]OC1=CC=CC=CC1(8624)'],
    products = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(170.641,'m^3/(mol*s)'), n=1.56204, Ea=(11.2897,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds_Cds;HJ] for rate rule [Cds-OsCs_Cds;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction30',
    reactants = ['[CH2]O[C]1CC=CC=CC1(8625)'],
    products = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(40217,'s^-1'), n=2.606, Ea=(121.63,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;C_rad_out_NonDe;Cs_H_out_H/Cd] for rate rule [R2H_S;C_rad_out_NDMustO;Cs_H_out_H/(Cd-Cd-Cd)]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 4.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction31',
    reactants = ['[CH2]OC1C[C]=CC=CC1(8626)'],
    products = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(1.9054e+11,'s^-1'), n=0.853, Ea=(200.196,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_S;Cd_rad_out_Cd;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction32',
    reactants = ['[CH2]OC1CC=[C]C=CC1(8627)'],
    products = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(1.47715e+10,'s^-1'), n=0.8, Ea=(147.277,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_DS;Cd_rad_out_single;Cs_H_out_H/NonDeC] for rate rule [R3H_DS;Cd_rad_out_singleDe_Cd;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction33',
    reactants = ['COC1[CH]C=[C]C=CC1(8628)'],
    products = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(3.85113e+09,'s^-1'), n=1.0541, Ea=(193.078,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleDe_Cd;Cs_H_out_2H] for rate rule [R6HJ_2;Cd_rad_out_singleDe_Cd;Cs_H_out_2H]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction34',
    reactants = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    products = ['[CH2]OC1C[CH]C2C=CC21(8629)'],
    transitionState = 'TS34',
    kinetics = Arrhenius(A=(5.65845e+18,'s^-1'), n=-1.57151, Ea=(227.049,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 131 used for Rn0c7_gamma_long_SDS_D;doublebond_intra_pri_HCd;radadd_intra_csHCd
Exact match found for rate rule [Rn0c7_gamma_long_SDS_D;doublebond_intra_pri_HCd;radadd_intra_csHCd]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction35',
    reactants = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    products = ['[CH2]OC1CC2[CH]C=CC21(8630)'],
    transitionState = 'TS35',
    kinetics = Arrhenius(A=(6.33004e+14,'s^-1'), n=-0.792922, Ea=(179.405,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 112 used for Rn0c7_gamma_long_SSS_D;doublebond_intra_pri_HNd_Cs;radadd_intra_csHCs
Exact match found for rate rule [Rn0c7_gamma_long_SSS_D;doublebond_intra_pri_HNd_Cs;radadd_intra_csHCs]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction36',
    reactants = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    products = ['[CH]1[CH]C2CC=CC1CO2(8631)'],
    transitionState = 'TS36',
    kinetics = Arrhenius(A=(3.125e+09,'s^-1'), n=0.76, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_cyclic;doublebond_intra_pri_HCd;radadd_intra_cs] for rate rule [Rn2c7_gamma_short;doublebond_intra_pri_HCd;radadd_intra_cs2H]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction37',
    reactants = ['[CH2]C=CC=CC=CO[CH2](8632)'],
    products = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    transitionState = 'TS37',
    kinetics = Arrhenius(A=(110000,'s^-1'), n=1.18, Ea=(27.196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [R7_linear;doublebond_intra_pri_HNd;radadd_intra_cs2H] for rate rule [R7_SDSD_D;doublebond_intra_pri_HNd_O;radadd_intra_cs2H]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction38',
    reactants = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    products = ['COC1=CC=CC=CC1(8633)'],
    transitionState = 'TS38',
    kinetics = Arrhenius(A=(2.00399e+09,'s^-1'), n=0.37, Ea=(78.2471,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3;Y_rad;XH_Rrad_De] + [R3radExo;Y_rad;XH_Rrad] for rate rule [R3radExo;Y_rad;XH_Rrad_De]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction39',
    reactants = ['[CH2]OC1[CH]CC=CC=C1(8448)'],
    products = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    transitionState = 'TS39',
    kinetics = Arrhenius(A=(4.25e+09,'s^-1'), n=0.991, Ea=(45.9529,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1_3_pentadiene;CH_end;CdHC_2] for rate rule [1_3_pentadiene;CH(CJ)_1;CdHC_2]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_ene_reaction"""),
)

reaction(
    label = 'reaction40',
    reactants = ['[CH2]O[CH]C1C=CC=CC1(8634)'],
    products = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    transitionState = 'TS40',
    kinetics = Arrhenius(A=(6.55606e+10,'s^-1'), n=0.64, Ea=(159.935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-HC)CJ;CsJ;C]
Euclidian distance = 0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction41',
    reactants = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    products = ['C1C=CC2COC2CC=1(8455)'],
    transitionState = 'TS41',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [R4_SSS;C_rad_out_2H;Cpri_rad_out_single] for rate rule [R4_SSS;C_rad_out_2H;Cpri_rad_out_H/OneDe]
Euclidian distance = 2.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction42',
    reactants = ['H(3)(3)', '[CH2]OC1C=CC=CC=C1(8582)'],
    products = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    transitionState = 'TS42',
    kinetics = Arrhenius(A=(187.105,'m^3/(mol*s)'), n=1.3603, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 20 used for Cds-CsH_Cds-(Cd-Cd-Cd)H;HJ
Exact match found for rate rule [Cds-CsH_Cds-(Cd-Cd-Cd)H;HJ]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond
Ea raised from -1.1 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction43',
    reactants = ['[CH2]OC1C=CC=[C]CC1(8635)'],
    products = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    transitionState = 'TS43',
    kinetics = Arrhenius(A=(1.9054e+11,'s^-1'), n=0.853, Ea=(200.196,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_S;Cd_rad_out_Cd;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction44',
    reactants = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    products = ['[CH2]O[C]1C=CC=CCC1(8636)'],
    transitionState = 'TS44',
    kinetics = Arrhenius(A=(2.76e-23,'s^-1'), n=10.17, Ea=(56.5677,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [R3H_SS;C_rad_out_1H;Cs_H_out_OneDe] for rate rule [R3H_SS_Cs;C_rad_out_H/(Cd-Cd-Cd);Cs_H_out_(CdCdCd)]
Euclidian distance = 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction45',
    reactants = ['[CH2]OC1C=C[C]=CCC1(8637)'],
    products = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    transitionState = 'TS45',
    kinetics = Arrhenius(A=(1.47715e+10,'s^-1'), n=0.8, Ea=(147.277,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_DS;Cd_rad_out_single;Cs_H_out_H/NonDeC] for rate rule [R3H_DS;Cd_rad_out_singleDe_Cd;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction46',
    reactants = ['[CH2]OC1[C]=CC=CCC1(8638)'],
    products = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    transitionState = 'TS46',
    kinetics = Arrhenius(A=(74200,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_RSS;Cd_rad_out;Cs_H_out_H/(Cd-Cd-Cd)] for rate rule [R4H_SSS;Cd_rad_out_Cd;Cs_H_out_H/(Cd-Cd-Cd)]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction47',
    reactants = ['[CH2]OC1C=[C]C=CCC1(8639)'],
    products = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    transitionState = 'TS47',
    kinetics = Arrhenius(A=(2.10713e+09,'s^-1'), n=0.59575, Ea=(261.003,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R4H_SDS;Y_rad_out;Cs_H_out_H/(NonDeC/Cs)] + [R4H_SDS;Cd_rad_out_Cd;Cs_H_out] for rate rule [R4H_SDS;Cd_rad_out_Cd;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction48',
    reactants = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    products = ['[CH2]OC1[CH]C2C=CC2C1(8640)'],
    transitionState = 'TS48',
    kinetics = Arrhenius(A=(5.65845e+18,'s^-1'), n=-1.57151, Ea=(227.049,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 131 used for Rn0c7_gamma_long_SDS_D;doublebond_intra_pri_HCd;radadd_intra_csHCd
Exact match found for rate rule [Rn0c7_gamma_long_SDS_D;doublebond_intra_pri_HCd;radadd_intra_csHCd]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction49',
    reactants = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    products = ['COC1C=CC=CC=C1(8591)'],
    transitionState = 'TS49',
    kinetics = Arrhenius(A=(5.18e+08,'s^-1'), n=0.311, Ea=(17.782,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R4;Y_rad;XH_Rrad_De] for rate rule [R4radExo;Y_rad;XH_Rrad_De]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction50',
    reactants = ['[CH2]OC1=CC=CC[CH]C1(8641)'],
    products = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    transitionState = 'TS50',
    kinetics = Arrhenius(A=(3.94565e+09,'s^-1'), n=0.909333, Ea=(116.555,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [1_3_unsaturated_pentane_backbone;CH(CJ)_1;unsaturated_end] + [1_3_pentadiene;CH_end;unsaturated_end] for rate rule [1_3_pentadiene;CH(CJ)_1;unsaturated_end]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_ene_reaction"""),
)

reaction(
    label = 'reaction51',
    reactants = ['[CH2]OC1C=CC=CC1[CH2](8642)'],
    products = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    transitionState = 'TS51',
    kinetics = Arrhenius(A=(6.55606e+10,'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
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction52',
    reactants = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    products = ['C1C=CC2CC(C=1)CO2(8643)'],
    transitionState = 'TS52',
    kinetics = Arrhenius(A=(7.76e+09,'s^-1'), n=0.311, Ea=(7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [R5_SSSS;C_rad_out_2H;Cpri_rad_out_single] for rate rule [R5_SSSS;C_rad_out_2H;Cpri_rad_out_H/OneDe]
Euclidian distance = 2.0
family: Birad_recombination"""),
)

network(
    label = '777',
    isomers = [
        '[CH2]OC1[CH]C=CC=CC1(8449)',
    ],
    reactants = [
        ('CH2O(13)(14)', 'C7H8(415)(414)'),
    ],
    bathGas = {
        'Ne': 0.333333,
        'N2': 0.333333,
        'Ar(8)': 0.333333,
    },
)

pressureDependence(
    label = '777',
    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,
)

