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'),
    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 = '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 = '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 = 'C7H8O(572)(571)',
    structure = SMILES('[O]C1[CH]C=CCC=C1'),
    E0 = (218.046,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (108.138,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4342.65,'J/mol'), sigma=(7.12519,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=678.31 K, Pc=27.24 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.91248,-0.0262131,0.000325392,-4.51224e-07,1.8528e-10,26367.5,27.7054], Tmin=(100,'K'), Tmax=(909.363,'K')), NASAPolynomial(coeffs=[45.8741,-0.0321613,2.60451e-05,-5.12021e-09,3.28674e-13,10622.6,-222.817], Tmin=(909.363,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(218.046,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(CC(C)OJ) + radical(C=CCJC(O)C=C)"""),
)

species(
    label = '[CH]1CC=CC2[CH]C1CO2(8558)',
    structure = SMILES('[CH]1CC=CC2[CH]C1CO2'),
    E0 = (206.171,'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=[-0.294391,0.0806238,-4.43442e-05,2.4669e-09,3.6804e-12,24962.8,3.28019], Tmin=(100,'K'), Tmax=(1143.29,'K')), NASAPolynomial(coeffs=[18.8917,0.0360938,-1.55667e-05,2.97352e-09,-2.10536e-13,19099,-98.3092], Tmin=(1143.29,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(206.171,'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-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + 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(CCJCO) + radical(Cs_S)"""),
)

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=CCC=CC=1(8559)',
    structure = SMILES('[CH2]OC1C=CCC=CC=1'),
    E0 = (162.302,'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=[-0.519087,0.0800559,-2.73497e-05,-3.51889e-08,2.28222e-11,19700.7,26.5641], Tmin=(100,'K'), Tmax=(955.208,'K')), NASAPolynomial(coeffs=[25.1052,0.0195369,-5.7819e-06,1.03322e-09,-7.78318e-14,12671,-107.056], Tmin=(955.208,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(162.302,'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-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3,5-Cycloheptatriene) + radical(C=COCJ)"""),
)

species(
    label = '[CH2]OC1C=C=CCC=C1(8560)',
    structure = SMILES('[CH2]OC1C=C=CCC=C1'),
    E0 = (342.126,'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=[0.541596,0.0618916,-9.51669e-06,-2.67088e-08,1.27746e-11,41284.8,26.045], Tmin=(100,'K'), Tmax=(1071.85,'K')), NASAPolynomial(coeffs=[15.4394,0.0361845,-1.53697e-05,2.94812e-09,-2.10767e-13,36374.2,-54.8712], Tmin=(1071.85,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(342.126,'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-(Cds-Cds)(Cds-Cds)HH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + 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]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]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 = 'CO[C]1[CH]C=CCC=C1(8563)',
    structure = SMILES('COC1[CH]C=CC[CH]C=1'),
    E0 = (152.503,'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=[0.641986,0.00671005,0.000260894,-3.91449e-07,1.64974e-10,18525.7,26.87], Tmin=(100,'K'), Tmax=(909.19,'K')), NASAPolynomial(coeffs=[47.3631,-0.023678,2.20422e-05,-4.41007e-09,2.83684e-13,2790.3,-233.898], Tmin=(909.19,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(152.503,'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=CCJCO)"""),
)

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 = '[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 = 'COC1[C]=CCC=C[CH]1(8566)',
    structure = SMILES('COC1[C]=CCC=C[CH]1'),
    E0 = (246.273,'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=[1.15722,-0.00301589,0.00027374,-3.9396e-07,1.62924e-10,29783.3,32.4181], Tmin=(100,'K'), Tmax=(913.175,'K')), NASAPolynomial(coeffs=[43.3768,-0.0178301,1.86302e-05,-3.70692e-09,2.33265e-13,14979.4,-206.27], Tmin=(913.175,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(246.273,'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(C=CCJC(O)C=C)"""),
)

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 = '[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 = 'COC1[CH]C=CC[C]=C1(8568)',
    structure = SMILES('COC1[CH]C=CC[C]=C1'),
    E0 = (246.273,'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=[1.15722,-0.00301589,0.00027374,-3.9396e-07,1.62924e-10,29783.3,32.4181], Tmin=(100,'K'), Tmax=(913.175,'K')), NASAPolynomial(coeffs=[43.3768,-0.0178301,1.86302e-05,-3.70692e-09,2.33265e-13,14979.4,-206.27], Tmin=(913.175,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(246.273,'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(C=CCJC(O)C=C)"""),
)

species(
    label = 'COC1[CH][C]=CCC=C1(8569)',
    structure = SMILES('COC1[CH][C]=CCC=C1'),
    E0 = (246.273,'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=[1.15722,-0.00301589,0.00027374,-3.9396e-07,1.62924e-10,29783.3,32.4181], Tmin=(100,'K'), Tmax=(913.175,'K')), NASAPolynomial(coeffs=[43.3768,-0.0178301,1.86302e-05,-3.70692e-09,2.33265e-13,14979.4,-206.27], Tmin=(913.175,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(246.273,'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(C=CCJC(O)C=C)"""),
)

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[CH]C=[C]CC=C1(8571)',
    structure = SMILES('COC1[CH]C=[C]CC=C1'),
    E0 = (246.273,'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=[1.15722,-0.00301589,0.00027374,-3.9396e-07,1.62924e-10,29783.3,32.4181], Tmin=(100,'K'), Tmax=(913.175,'K')), NASAPolynomial(coeffs=[43.3768,-0.0178301,1.86302e-05,-3.70692e-09,2.33265e-13,14979.4,-206.27], Tmin=(913.175,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(246.273,'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(C=CCJC(O)C=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=CCC2[CH]C21(8572)',
    structure = SMILES('[CH2]OC1C=CCC2[CH]C21'),
    E0 = (364.086,'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=[0.623848,0.0585279,5.56989e-06,-4.22361e-08,1.79797e-11,43924.4,27.7911], Tmin=(100,'K'), Tmax=(1055.99,'K')), NASAPolynomial(coeffs=[15.0856,0.0388822,-1.6431e-05,3.16075e-09,-2.26946e-13,38911.2,-52.0417], Tmin=(1055.99,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(364.086,'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-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_3_6_ene_2) + radical(cyclopropane) + radical(CsJOCC2)"""),
)

species(
    label = '[CH2]OC1[CH]C2CC=CC21(8573)',
    structure = SMILES('[CH2]OC1[CH]C2CC=CC21'),
    E0 = (356.575,'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=[0.764083,0.0503289,3.80387e-05,-8.24144e-08,3.38225e-11,43021,27.2963], Tmin=(100,'K'), Tmax=(996.348,'K')), NASAPolynomial(coeffs=[17.2396,0.0343631,-1.34678e-05,2.59562e-09,-1.90894e-13,37247.3,-64.6272], Tmin=(996.348,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(356.575,'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(CCJCO)"""),
)

species(
    label = '[CH]1C=CCC2[CH]C1OC2(8574)',
    structure = SMILES('[CH]1C=CCC2[CH]C1OC2'),
    E0 = (128.882,'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=[-0.729316,0.0888313,-5.29019e-05,3.5738e-09,4.92336e-12,15684.1,-1.431], Tmin=(100,'K'), Tmax=(1080.38,'K')), NASAPolynomial(coeffs=[21.2606,0.034223,-1.43028e-05,2.72206e-09,-1.93952e-13,9368.12,-116.461], Tmin=(1080.38,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(128.882,'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(CCJCO) + radical(C=CCJCO)"""),
)

species(
    label = '[CH]1[CH]C2C=CCC1CO2(8575)',
    structure = SMILES('[CH]1[CH]C2C=CCC1CO2'),
    E0 = (212.889,'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=[-0.389154,0.0505808,0.000105132,-2.03376e-07,8.90169e-11,25805,7.31035], Tmin=(100,'K'), Tmax=(940.202,'K')), NASAPolynomial(coeffs=[40.0258,-0.00442994,6.34454e-06,-1.0515e-09,4.58972e-14,13037.1,-212.661], Tmin=(940.202,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(212.889,'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-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + 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]OC1C2[CH]CC=CC21(8576)',
    structure = SMILES('[CH2]OC1C2[CH]CC=CC21'),
    E0 = (332.36,'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=[0.643681,0.0575506,9.30284e-06,-4.69996e-08,1.99205e-11,40108.6,27.354], Tmin=(100,'K'), Tmax=(1042.37,'K')), NASAPolynomial(coeffs=[15.2796,0.0382385,-1.59374e-05,3.05999e-09,-2.20146e-13,35055.3,-53.4666], Tmin=(1042.37,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(332.36,'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(CsJOCC2) + radical(Cs_S)"""),
)

species(
    label = '[CH]1CC=C[CH]C2OCC12(8577)',
    structure = SMILES('[CH]1CC=C[CH]C2OCC12'),
    E0 = (123.522,'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=[-0.738587,0.0926282,-7.09181e-05,2.6688e-08,-4.01101e-12,15036.3,-1.32142], Tmin=(100,'K'), Tmax=(1568.54,'K')), NASAPolynomial(coeffs=[22.4382,0.0335243,-1.4397e-05,2.66519e-09,-1.82173e-13,7765.55,-123.569], Tmin=(1568.54,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(123.522,'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(C=CCJCO) + radical(Cs_S)"""),
)

species(
    label = '[CH]=CCC=CC=CO[CH2](8578)',
    structure = SMILES('[CH]=CCC=CC=CO[CH2]'),
    E0 = (389.517,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2995,3002.5,3010,3017.5,3025,975,981.25,987.5,993.75,1000,1300,1318.75,1337.5,1356.25,1375,400,425,450,475,500,1630,1642.5,1655,1667.5,1680,3120,650,792.5,1650,3000,3100,440,815,1455,1000,200,800,1200,1600],'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=[-0.606225,0.0819032,-2.81202e-05,-3.61668e-08,2.36854e-11,47031.6,36.3739], Tmin=(100,'K'), Tmax=(948.132,'K')), NASAPolynomial(coeffs=[25.3428,0.0200462,-5.59234e-06,9.62881e-10,-7.17547e-14,39970.7,-98.7201], Tmin=(948.132,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(389.517,'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)(Cds-Cds)HH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(C=COCJ) + radical(Cds_P)"""),
)

species(
    label = 'COC1C=CCC=CC=1(8579)',
    structure = SMILES('COC1C=CCC=CC=1'),
    E0 = (-29.7054,'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=[-0.637492,0.0821783,-2.57634e-05,-3.77776e-08,2.37279e-11,-3387.8,24.5036], Tmin=(100,'K'), Tmax=(957.016,'K')), NASAPolynomial(coeffs=[25.1168,0.0223226,-6.8497e-06,1.22471e-09,-9.09333e-14,-10505.7,-110.048], Tmin=(957.016,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-29.7054,'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-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3,5-Cycloheptatriene)"""),
)

species(
    label = 'COC1C=C=CCC=C1(8580)',
    structure = SMILES('COC1C=C=CCC=C1'),
    E0 = (158.541,'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=[0.861237,0.0550844,7.53621e-06,-3.83111e-08,1.52254e-11,19192.8,25.4843], Tmin=(100,'K'), Tmax=(1096.44,'K')), NASAPolynomial(coeffs=[12.7896,0.0428485,-1.85184e-05,3.55098e-09,-2.52487e-13,14696.8,-41.7356], Tmin=(1096.44,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(158.541,'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-(Cds-Cds)(Cds-Cds)HH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + ring(1_2_cycloheptadiene)"""),
)

species(
    label = '[CH2]O[CH]C1C=CCC=C1(8581)',
    structure = SMILES('[CH2]O[CH]C1C=CCC=C1'),
    E0 = (289.394,'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=[-0.0387001,0.076579,-4.00297e-05,-2.04145e-09,6.07624e-12,34962,31.2195], Tmin=(100,'K'), Tmax=(1041.05,'K')), NASAPolynomial(coeffs=[16.9064,0.0347963,-1.34352e-05,2.44989e-09,-1.70631e-13,30169.9,-57.2834], Tmin=(1041.05,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(289.394,'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)(Cds-Cds)CsH) + group(Cs-CsOsHH) + 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-Cyclohexadiene) + radical(CsJOCC) + radical(CCsJOCs)"""),
)

species(
    label = 'C1=CC2COC2C=CC1(8454)',
    structure = SMILES('C1=CC2COC2C=CC1'),
    E0 = (-73.8639,'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=[-0.192154,0.0747166,-1.8689e-05,-2.97733e-08,1.63324e-11,-8717.64,-1.2315], Tmin=(100,'K'), Tmax=(1029.37,'K')), NASAPolynomial(coeffs=[20.1053,0.0335851,-1.37495e-05,2.64644e-09,-1.9193e-13,-14895.9,-109.455], Tmin=(1029.37,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-73.8639,'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-CsOsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Oxetane) + ring(1,4-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=[C]CCC=C1(8583)',
    structure = SMILES('[CH2]OC1C=[C]CCC=C1'),
    E0 = (354.688,'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=[0.589463,0.0202132,0.000196094,-3.07866e-07,1.31236e-10,42833.1,32.8851], Tmin=(100,'K'), Tmax=(910.527,'K')), NASAPolynomial(coeffs=[40.775,-0.0132755,1.56053e-05,-3.17267e-09,2.02784e-13,29585.3,-189.782], Tmin=(910.527,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(354.688,'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-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + 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 = '[CH2]OC1[C]=CCCC=C1(8584)',
    structure = SMILES('[CH2]OC1[C]=CCCC=C1'),
    E0 = (354.688,'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=[0.589463,0.0202132,0.000196094,-3.07866e-07,1.31236e-10,42833.1,32.8851], Tmin=(100,'K'), Tmax=(910.527,'K')), NASAPolynomial(coeffs=[40.775,-0.0132755,1.56053e-05,-3.17267e-09,2.02784e-13,29585.3,-189.782], Tmin=(910.527,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(354.688,'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-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + 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 = 'COC1[C]=C[CH]CC=C1(8585)',
    structure = SMILES('COC1[C]=C[CH]CC=C1'),
    E0 = (312.215,'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=[1.1061,0.00827041,0.000221395,-3.26386e-07,1.35665e-10,37706.7,30.5062], Tmin=(100,'K'), Tmax=(914.396,'K')), NASAPolynomial(coeffs=[37.7906,-0.00849058,1.31375e-05,-2.66793e-09,1.6591e-13,24989.8,-176.045], Tmin=(914.396,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(312.215,'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-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(Allyl_S) + radical(Cds_S)"""),
)

species(
    label = '[CH2]O[C]1C=CCCC=C1(8586)',
    structure = SMILES('[CH2]OC1C=CCC[CH]C=1'),
    E0 = (210.762,'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=[-0.487678,0.0820524,-3.59724e-05,-1.80527e-08,1.41852e-11,25525.1,14.5517], Tmin=(100,'K'), Tmax=(995.116,'K')), NASAPolynomial(coeffs=[21.9186,0.0286232,-1.06583e-05,1.98464e-09,-1.4317e-13,19251.8,-102.55], Tmin=(995.116,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(210.762,'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-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cycloheptadiene) + radical(C=COCJ) + radical(Allyl_S)"""),
)

species(
    label = '[CH2]OC1C=CC2C[CH]C21(8587)',
    structure = SMILES('[CH2]OC1C=CC2C[CH]C21'),
    E0 = (344.175,'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=[0.773991,0.0529782,2.35494e-05,-6.19764e-08,2.51342e-11,41526.4,28.0235], Tmin=(100,'K'), Tmax=(1031.38,'K')), NASAPolynomial(coeffs=[15.4767,0.0380333,-1.59099e-05,3.08427e-09,-2.23932e-13,36255.7,-54.2123], Tmin=(1031.38,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(344.175,'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-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_5_ene_1) + radical(CsJOCC2) + radical(cyclobutane)"""),
)

species(
    label = '[CH2]OC1[CH]C2CC2C=C1(8588)',
    structure = SMILES('[CH2]OC1[CH]C2CC2C=C1'),
    E0 = (337.384,'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=[0.705917,0.0502969,4.14969e-05,-8.88308e-08,3.67825e-11,40716.2,27.976], Tmin=(100,'K'), Tmax=(988.525,'K')), NASAPolynomial(coeffs=[18.4742,0.0320749,-1.23018e-05,2.38103e-09,-1.7696e-13,34580.8,-70.8057], Tmin=(988.525,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(337.384,'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(CsJOCC2) + radical(CCJCO)"""),
)

species(
    label = '[CH]1[CH]C2COC2C=CC1(8589)',
    structure = SMILES('[CH]1[CH]C2COC2C=CC1'),
    E0 = (200.727,'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=[0.384876,0.0792302,-5.28347e-05,1.72844e-08,-2.32427e-12,24271.2,0.889795], Tmin=(100,'K'), Tmax=(1654.19,'K')), NASAPolynomial(coeffs=[15.9979,0.041476,-1.85993e-05,3.48676e-09,-2.38993e-13,19105.9,-82.2919], Tmin=(1654.19,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(200.727,'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-(Cds-Cds)CsOsH) + 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(Cycloheptane) - ring(Oxetane) + ring(Cycloheptene) + ring(Oxetane) + radical(Cs_S) + radical(RCCJCC)"""),
)

species(
    label = '[CH]=CC(C=CC=C)O[CH2](8590)',
    structure = SMILES('[CH]=CC(C=CC=C)O[CH2]'),
    E0 = (414.115,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3120,650,792.5,1650,1380,1390,370,380,2900,435,3000,3100,440,815,1455,1000,2995,3005,3015,3025,975,983.333,991.667,1000,1300,1325,1350,1375,400,433.333,466.667,500,1630,1646.67,1663.33,1680,200,800,1200,1600],'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=[-0.854801,0.0959475,-8.70481e-05,3.9902e-08,-7.23409e-12,49990.4,37.1268], Tmin=(100,'K'), Tmax=(1334.27,'K')), NASAPolynomial(coeffs=[21.6305,0.0285378,-1.12641e-05,2.03595e-09,-1.39069e-13,43990.2,-77.8359], Tmin=(1334.27,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(414.115,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(436.51,'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-CdsHH) + group(Cds-CdsHH) + radical(CsJOCC2) + radical(Cds_P)"""),
)

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]OC1C=CC([CH2])C=C1(8592)',
    structure = SMILES('[CH2]OC1C=CC([CH2])C=C1'),
    E0 = (291.828,'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=[-0.104713,0.0787775,-4.791e-05,8.2618e-09,1.85029e-12,35256.2,31.2047], Tmin=(100,'K'), Tmax=(1104.41,'K')), NASAPolynomial(coeffs=[16.566,0.0362292,-1.43382e-05,2.61503e-09,-1.80627e-13,30486.6,-55.8003], Tmin=(1104.41,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(291.828,'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)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-CsHHH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cyclohexadiene) + radical(CsJOCC2) + radical(Isobutyl)"""),
)

species(
    label = 'C1=CC2C=CC(C1)CO2(8452)',
    structure = SMILES('C1=CC2C=CC(C1)CO2'),
    E0 = (-65.8825,'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=[-0.735806,0.0588447,8.47478e-05,-1.82901e-07,8.11763e-11,-7711.92,2.94389], Tmin=(100,'K'), Tmax=(950.37,'K')), NASAPolynomial(coeffs=[41.4848,-0.00476653,5.07459e-06,-6.94068e-10,1.71106e-14,-20889.3,-225.704], Tmin=(950.37,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-65.8825,'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)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + 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 = '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 = (192.016,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (215.486,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (383.549,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (569.733,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (242.164,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (350.793,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (517.393,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (309.075,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (501.133,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

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

transitionState(
    label = 'TS11',
    E0 = (290.581,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (404.023,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (641.997,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (279.313,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (388.842,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (270.989,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (408.194,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (526.089,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (437.337,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (361.838,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (470.67,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (387.827,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (338.409,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (258.871,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (423.637,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (270.263,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (216.989,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (449.329,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (200.3,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (599.609,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (414.316,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (512.367,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (504.057,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (356.524,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (629.162,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS36',
    E0 = (349.652,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS37',
    E0 = (342.678,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS38',
    E0 = (258.871,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS39',
    E0 = (455.16,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS40',
    E0 = (209.798,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS41',
    E0 = (451.763,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS42',
    E0 = (200.216,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH2]OC1[CH]C=CCC=C1(8450)'],
    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=CCC=C1(8450)'],
    products = ['[CH]1CC=CC2[CH]C1CO2(8558)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(1.72e+06,'s^-1'), n=1.2, Ea=(23.4706,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [R6;doublebond_intra_HNd_pri;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)(3)', '[CH2]OC1C=CCC=CC=1(8559)'],
    products = ['[CH2]OC1[CH]C=CCC=C1(8450)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(87.5179,'m^3/(mol*s)'), n=1.66467, Ea=(9.4546,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-OneDe_Cds;HJ] for rate rule [Cds-CdOs_Cds;HJ]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(3)(3)', '[CH2]OC1C=C=CCC=C1(8560)'],
    products = ['[CH2]OC1[CH]C=CCC=C1(8450)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(5.46e+08,'cm^3/(mol*s)'), n=1.64, Ea=(15.8155,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2714 used for Ca_Cds-CsH;HJ
Exact match found for rate rule [Ca_Cds-CsH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['CH2O(13)(14)', '[CH]1[CH]CC=CC=C1(1035)'],
    products = ['[CH2]OC1[CH]C=CCC=C1(8450)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(4660,'cm^3/(mol*s)'), n=3.17, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CJ]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['[CH2]O[C]1C=CCC=CC1(8561)'],
    products = ['[CH2]OC1[CH]C=CCC=C1(8450)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(11288.6,'s^-1'), n=2.7035, Ea=(123.199,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;C_rad_out_noH;Cs_H_out_H/Cd] for rate rule [R2H_S;C_rad_out_OneDe/O;Cs_H_out_H/Cd]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction7',
    reactants = ['[CH2]OC1C=CCC=[C]C1(8562)'],
    products = ['[CH2]OC1[CH]C=CCC=C1(8450)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(2.66329e+10,'s^-1'), n=0.993, Ea=(157.679,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_S;Cd_rad_out_Cd;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH2]OC1[CH]C=CCC=C1(8450)'],
    products = ['CO[C]1[CH]C=CCC=C1(8563)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(2.30996,'s^-1'), n=3.5644, Ea=(117.059,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS;C_rad_out_2H;XH_out] for rate rule [R3H_SS_O;C_rad_out_2H;XH_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[CH2]OC1[C]=CCC=CC1(8564)'],
    products = ['[CH2]OC1[CH]C=CCC=C1(8450)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(3.32e+09,'s^-1'), n=0.99, Ea=(141.419,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3H_SS_Cs;Cd_rad_out_Cd;Cs_H_out_1H] for rate rule [R3H_SS_Cs;Cd_rad_out_Cd;Cs_H_out_H/Cd]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['[CH2]OC1C=CC[C]=CC1(8565)'],
    products = ['[CH2]OC1[CH]C=CCC=C1(8450)'],
    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="""From training reaction 200 used for R3H_DS;Cd_rad_out_Cs;Cs_H_out_H/NonDeC
Exact match found for rate rule [R3H_DS;Cd_rad_out_Cs;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['COC1[C]=CCC=C[CH]1(8566)'],
    products = ['[CH2]OC1[CH]C=CCC=C1(8450)'],
    transitionState = 'TS11',
    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 = 'reaction12',
    reactants = ['[CH2]OC1C=[C]CC=CC1(8567)'],
    products = ['[CH2]OC1[CH]C=CCC=C1(8450)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(74200,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_DSS;Cd_rad_out_single;Cs_H_out_H/Cd] for rate rule [R4H_DSS;Cd_rad_out_Cs;Cs_H_out_H/Cd]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['[CH2]OC1[CH]C=CC=CC1(8449)'],
    products = ['[CH2]OC1[CH]C=CCC=C1(8450)'],
    transitionState = 'TS13',
    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 = 'reaction14',
    reactants = ['COC1[CH]C=CC[C]=C1(8568)'],
    products = ['[CH2]OC1[CH]C=CCC=C1(8450)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(408000,'s^-1'), n=1.9199, Ea=(33.0402,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H;Cd_rad_out_single;Cs_H_out_2H] for rate rule [R5H_DSSS;Cd_rad_out_Cs;Cs_H_out_2H]
Euclidian distance = 3.60555127546
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['COC1[CH][C]=CCC=C1(8569)'],
    products = ['[CH2]OC1[CH]C=CCC=C1(8450)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(5.59786e+07,'s^-1'), n=1.58088, Ea=(142.57,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_Cd;Cs_H_out_2H] for rate rule [R5HJ_1;Cd_rad_out_Cd;Cs_H_out_2H]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['[CH2]OC1[CH]C=CCC=C1(8450)'],
    products = ['COC1[CH]C=C[CH]C=C1(8570)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(42204,'s^-1'), n=1.945, Ea=(78.973,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6H;C_rad_out_2H;Cs_H_out_H/Cd] for rate rule [R6H_RSSMS;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 = 'reaction17',
    reactants = ['COC1[CH]C=[C]CC=C1(8571)'],
    products = ['[CH2]OC1[CH]C=CCC=C1(8450)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(7.74e+09,'s^-1'), n=1.08, Ea=(161.921,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [RnH;Cd_rad_out_Cs;Cs_H_out_2H] for rate rule [R6HJ_2;Cd_rad_out_Cs;Cs_H_out_2H]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction18',
    reactants = ['[CH]1[CH]CC=CC=C1(1035)', '[CH2][O](3706)'],
    products = ['[CH2]OC1[CH]C=CCC=C1(8450)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(1.49215e+07,'m^3/(mol*s)'), n=0.027223, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Y_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction19',
    reactants = ['[CH2]OC1[CH]C=CCC=C1(8450)'],
    products = ['[CH2]OC1C=CCC2[CH]C21(8572)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(4.00063e+13,'s^-1'), n=-0.283562, Ea=(245.321,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn0cx_beta;doublebond_intra_pri_HNd_Cs;radadd_intra_cs] for rate rule [Rn0c7_beta_short;doublebond_intra_pri_HNd_Cs;radadd_intra_csHCs]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction20',
    reactants = ['[CH2]OC1[CH]C=CCC=C1(8450)'],
    products = ['[CH2]OC1[CH]C2CC=CC21(8573)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(5.4227e+18,'s^-1'), n=-0.859165, Ea=(169.822,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn0c7_gamma_short;doublebond_intra_pri;radadd_intra_cs] for rate rule [Rn0c7_gamma_short;doublebond_intra_pri_HNd_Cs;radadd_intra_csHCd]
Euclidian distance = 2.82842712475
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction21',
    reactants = ['[CH2]OC1[CH]C=CCC=C1(8450)'],
    products = ['[CH]1C=CCC2[CH]C1OC2(8574)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(8.11e+10,'s^-1'), n=0.18, Ea=(278.654,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn2cx_beta;doublebond_intra_pri_HNd_Cs;radadd_intra_cs2H] for rate rule [Rn2c7_beta_short;doublebond_intra_pri_HNd_Cs;radadd_intra_cs2H]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction22',
    reactants = ['[CH2]OC1[CH]C=CCC=C1(8450)'],
    products = ['[CH]1[CH]C2C=CCC1CO2(8575)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(1.41e+11,'s^-1'), n=0.2, Ea=(195.811,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_cyclic;doublebond_intra_pri_HNd_Cs;radadd_intra_cs2H] for rate rule [Rn2c7_gamma_short;doublebond_intra_pri_HNd_Cs;radadd_intra_cs2H]
Euclidian distance = 2.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction23',
    reactants = ['[CH2]OC1[CH]C=CCC=C1(8450)'],
    products = ['[CH2]OC1C2[CH]CC=CC21(8576)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(2.1e+12,'s^-1'), n=0.14, Ea=(146.393,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn0c7_beta_long_SS_D;doublebond_intra_pri_HNd_Cs;radadd_intra] for rate rule [Rn0c7_beta_long_SS_D;doublebond_intra_pri_HNd_Cs;radadd_intra_csHCs]
Euclidian distance = 3.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction24',
    reactants = ['[CH2]OC1[CH]C=CCC=C1(8450)'],
    products = ['[CH]1CC=C[CH]C2OCC12(8577)'],
    transitionState = 'TS24',
    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 = 'reaction25',
    reactants = ['[CH]=CCC=CC=CO[CH2](8578)'],
    products = ['[CH2]OC1[CH]C=CCC=C1(8450)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(2.25555e+08,'s^-1'), n=0.67, Ea=(34.1205,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R7;doublebond_intra_pri;radadd_intra_cdsingleH] + [R7_linear;doublebond_intra_pri_HNd;radadd_intra] for rate rule [R7_linear;doublebond_intra_pri_HNd_O;radadd_intra_cdsingleH]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction26',
    reactants = ['[CH2]OC1[CH]C=CCC=C1(8450)'],
    products = ['COC1C=CCC=CC=1(8579)'],
    transitionState = 'TS26',
    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 = 'reaction27',
    reactants = ['[CH2]OC1[CH]C=CCC=C1(8450)'],
    products = ['COC1C=C=CCC=C1(8580)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(2.1261e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad] for rate rule [R5radEndo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction28',
    reactants = ['[CH2]O[CH]C1C=CCC=C1(8581)'],
    products = ['[CH2]OC1[CH]C=CCC=C1(8450)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(1.31121e+11,'s^-1'), n=0.64, Ea=(159.935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-HC)CJ;CsJ;C]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction29',
    reactants = ['[CH2]OC1[CH]C=CCC=C1(8450)'],
    products = ['C1=CC2COC2C=CC1(8454)'],
    transitionState = 'TS29',
    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 = 'reaction30',
    reactants = ['CH2(17)(18)', 'C7H8O(572)(571)'],
    products = ['[CH2]OC1[CH]C=CCC=C1(8450)'],
    transitionState = 'TS30',
    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 = 'reaction31',
    reactants = ['H(3)(3)', '[CH2]OC1C=CC=CC=C1(8582)'],
    products = ['[CH2]OC1[CH]C=CCC=C1(8450)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(9.22566,'m^3/(mol*s)'), n=2.04274, Ea=(10.5229,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 101 used for Cds-CdH_Cds-CdH;HJ
Exact match found for rate rule [Cds-CdH_Cds-CdH;HJ]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction32',
    reactants = ['[CH2]OC1C=[C]CCC=C1(8583)'],
    products = ['[CH2]OC1[CH]C=CCC=C1(8450)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(2.66329e+10,'s^-1'), n=0.993, Ea=(157.679,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_S;Cd_rad_out_Cd;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction33',
    reactants = ['[CH2]OC1[C]=CCCC=C1(8584)'],
    products = ['[CH2]OC1[CH]C=CCC=C1(8450)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(1.182e+10,'s^-1'), n=0.86, Ea=(149.369,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 200 used for R3H_DS;Cd_rad_out_Cs;Cs_H_out_H/NonDeC
Exact match found for rate rule [R3H_DS;Cd_rad_out_Cs;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction34',
    reactants = ['COC1[C]=C[CH]CC=C1(8585)'],
    products = ['[CH2]OC1[CH]C=CCC=C1(8450)'],
    transitionState = 'TS34',
    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 = 'reaction35',
    reactants = ['[CH2]O[C]1C=CCCC=C1(8586)'],
    products = ['[CH2]OC1[CH]C=CCC=C1(8450)'],
    transitionState = 'TS35',
    kinetics = Arrhenius(A=(4e+10,'s^-1'), n=0, Ea=(418.4,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_SDS;C_rad_out_single;Cs_H_out_H/NonDeC] for rate rule [R4H_SDS;C_rad_out_OneDe/O;Cs_H_out_H/NonDeC]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 4.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction36',
    reactants = ['[CH2]OC1[CH]C=CCC=C1(8450)'],
    products = ['[CH2]OC1C=CC2C[CH]C21(8587)'],
    transitionState = 'TS36',
    kinetics = Arrhenius(A=(5.4227e+18,'s^-1'), n=-0.859165, Ea=(157.636,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn0c7_gamma_short;doublebond_intra_pri;radadd_intra_cs] for rate rule [Rn0c7_gamma_short;doublebond_intra_pri_HNd_Cs;radadd_intra_csHCd]
Euclidian distance = 2.82842712475
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction37',
    reactants = ['[CH2]OC1[CH]C=CCC=C1(8450)'],
    products = ['[CH2]OC1[CH]C2CC2C=C1(8588)'],
    transitionState = 'TS37',
    kinetics = Arrhenius(A=(2.1e+12,'s^-1'), n=0.14, Ea=(150.663,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn0c7_beta_long_SS_D;doublebond_intra_pri_HNd_Cs;radadd_intra] for rate rule [Rn0c7_beta_long_SS_D;doublebond_intra_pri_HNd_Cs;radadd_intra_csHCs]
Euclidian distance = 3.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction38',
    reactants = ['[CH2]OC1[CH]C=CCC=C1(8450)'],
    products = ['[CH]1[CH]C2COC2C=CC1(8589)'],
    transitionState = 'TS38',
    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 = 'reaction39',
    reactants = ['[CH]=CC(C=CC=C)O[CH2](8590)'],
    products = ['[CH2]OC1[CH]C=CCC=C1(8450)'],
    transitionState = 'TS39',
    kinetics = Arrhenius(A=(4.625e+11,'s^-1'), n=0.16, Ea=(41.045,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7;doublebond_intra_pri;radadd_intra_cdsingleH] for rate rule [R7_linear;doublebond_intra_pri_2H;radadd_intra_cdsingleH]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction40',
    reactants = ['[CH2]OC1[CH]C=CCC=C1(8450)'],
    products = ['COC1C=CC=CC=C1(8591)'],
    transitionState = 'TS40',
    kinetics = Arrhenius(A=(2.14e+09,'s^-1'), n=0.137, Ea=(17.782,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R6;Y_rad;XH_Rrad_De] for rate rule [R6radExo;Y_rad;XH_Rrad_De]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction41',
    reactants = ['[CH2]OC1C=CC([CH2])C=C1(8592)'],
    products = ['[CH2]OC1[CH]C=CCC=C1(8450)'],
    transitionState = 'TS41',
    kinetics = Arrhenius(A=(1.31121e+11,'s^-1'), n=0.64, Ea=(159.935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HC)CJ;CsJ;C] for rate rule [cCs(-HC)CJ;CsJ-HH;C]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction42',
    reactants = ['[CH2]OC1[CH]C=CCC=C1(8450)'],
    products = ['C1=CC2C=CC(C1)CO2(8452)'],
    transitionState = 'TS42',
    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/NonDeC]
Euclidian distance = 2.2360679775
family: Birad_recombination"""),
)

network(
    label = '778',
    isomers = [
        '[CH2]OC1[CH]C=CCC=C1(8450)',
    ],
    reactants = [
        ('CH2O(13)(14)', 'C7H8(415)(414)'),
        ('CH2(17)(18)', 'C7H8O(572)(571)'),
    ],
    bathGas = {
        'Ne': 0.333333,
        'N2': 0.333333,
        'Ar(8)': 0.333333,
    },
)

pressureDependence(
    label = '778',
    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,
)

