species(
    label = 'O=[C]CC1[CH]C=CCC=C1(2246)',
    structure = SMILES('O=[C]CC1C=C[CH]CC=C1'),
    E0 = (251.272,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1855,455,950,2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.46551,0.0260414,0.000181888,-2.89927e-07,1.23965e-10,30396.7,32.5997], Tmin=(100,'K'), Tmax=(909.75,'K')), NASAPolynomial(coeffs=[38.5536,-0.00634623,1.25698e-05,-2.64223e-09,1.6908e-13,17876.7,-178.273], Tmin=(909.75,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(251.272,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + ring(1,4-Cycloheptadiene) + radical(Allyl_S) + radical(CCCJ=O)"""),
)

species(
    label = 'C7H8(11)',
    structure = SMILES('C1=CC=CCC=C1'),
    E0 = (165.503,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (92.1384,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3872.77,'J/mol'), sigma=(6.33517,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=604.92 K, Pc=34.56 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.976321,0.0470646,2.43918e-05,-7.34711e-08,3.37246e-11,20032,17.1406], Tmin=(100,'K'), Tmax=(948.557,'K')), NASAPolynomial(coeffs=[19.6256,0.016921,-4.63468e-06,8.3158e-10,-6.48659e-14,14312.2,-83.3476], Tmin=(948.557,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(165.503,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(357.522,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3,5-Cycloheptatriene)"""),
)

species(
    label = 'CH2CO(43)',
    structure = SMILES('C=C=O'),
    E0 = (-60.8183,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2120,512.5,787.5],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (42.0367,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3625.12,'J/mol'), sigma=(3.97,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.13241,0.0181319,-1.74093e-05,9.35336e-09,-2.01725e-12,-7148.09,13.3808], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[5.75871,0.00635124,-2.25955e-06,3.62322e-10,-2.15856e-14,-8085.33,-4.9649], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-60.8183,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(108.088,'J/(mol*K)'), label="""CH2CO""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = 'O=C1CC2[CH]C1[CH]CC=C2(3073)',
    structure = SMILES('O=C1CC2[CH]C1[CH]CC=C2'),
    E0 = (209.582,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.684393,0.0936118,-7.25684e-05,2.8467e-08,-4.50742e-12,25383,5.27979], Tmin=(100,'K'), Tmax=(1485.35,'K')), NASAPolynomial(coeffs=[20.3131,0.0370662,-1.5465e-05,2.83735e-09,-1.93677e-13,19145.3,-104.328], Tmin=(1485.35,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(209.582,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Cyclopentane) + ring(Cycloheptene) + ring(Cyclopentane) + radical(CCJCC=O) + radical(CCJCC=O)"""),
)

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

species(
    label = 'O=[C]CC1C=CC=CC=C1(3041)',
    structure = SMILES('O=[C]CC1C=CC=CC=C1'),
    E0 = (185.315,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,2750,2850,1437.5,1250,1305,750,350,1855,455,950,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (133.167,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.01898,0.101714,-9.72871e-05,4.77547e-08,-9.28807e-12,22476.2,28.9865], Tmin=(100,'K'), Tmax=(1247.38,'K')), NASAPolynomial(coeffs=[21.1151,0.030736,-1.19346e-05,2.13771e-09,-1.45499e-13,16954.3,-82.6902], Tmin=(1247.38,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(185.315,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-OdCsH) + ring(1,3,5-Cycloheptatriene) + radical(CCCJ=O)"""),
)

species(
    label = 'O=C=CC1C=C[CH]CC=C1(3074)',
    structure = SMILES('O=C=CC1[CH]C=CCC=C1'),
    E0 = (216.172,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,2120,512.5,787.5,3010,987.5,1337.5,450,1655,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (133.167,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.618286,0.0158094,0.000217862,-3.35847e-07,1.42651e-10,26176.1,30.8108], Tmin=(100,'K'), Tmax=(908.609,'K')), NASAPolynomial(coeffs=[42.5976,-0.0159642,1.76778e-05,-3.60037e-09,2.32079e-13,12230.5,-202.454], Tmin=(908.609,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(216.172,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(453.139,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCd(CCO)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-(Cdd-O2d)CsH) + ring(1,4-Cycloheptadiene) + radical(Allyl_S)"""),
)

species(
    label = 'O=[C]CC1C=C=CCC=C1(3075)',
    structure = SMILES('O=[C]CC1C=C=CCC=C1'),
    E0 = (335.44,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,2750,2850,1437.5,1250,1305,750,350,1855,455,950,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (133.167,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.431621,0.0746381,-4.69817e-05,1.45829e-08,-1.85159e-12,40474.9,27.2876], Tmin=(100,'K'), Tmax=(1757.91,'K')), NASAPolynomial(coeffs=[16.2259,0.0386995,-1.6316e-05,2.95336e-09,-1.97714e-13,34921.9,-57.821], Tmin=(1757.91,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(335.44,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + group(Cdd-CdsCds) + ring(1_2_cycloheptadiene) + radical(CCCJ=O)"""),
)

species(
    label = '[CH]1C=C[CH]CC=C1(125)',
    structure = SMILES('[CH]1C=C[CH]CC=C1'),
    E0 = (333.186,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (92.1384,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.70798,-0.040239,0.000339088,-4.54205e-07,1.84685e-10,40184,19.5412], Tmin=(100,'K'), Tmax=(904.636,'K')), NASAPolynomial(coeffs=[40.627,-0.029508,2.54911e-05,-5.11056e-09,3.33198e-13,26023.7,-199.942], Tmin=(904.636,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(333.186,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(357.522,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(Allyl_S) + radical(C=CCJC=C)"""),
)

species(
    label = 'O=C[CH]C1C=C[CH]CC=C1(3076)',
    structure = SMILES('[O]C=CC1[CH]C=CCC=C1'),
    E0 = (235.833,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.446859,0.0127451,0.000248617,-3.78642e-07,1.6035e-10,28553.3,31.5875], Tmin=(100,'K'), Tmax=(908.264,'K')), NASAPolynomial(coeffs=[46.6935,-0.0200646,2.06249e-05,-4.17773e-09,2.697e-13,13104.9,-225.873], Tmin=(908.264,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(235.833,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + ring(1,4-Cycloheptadiene) + radical(Allyl_S) + radical(C=COJ)"""),
)

species(
    label = 'O=[C]CC1C=[C]CCC=C1(3077)',
    structure = SMILES('O=[C]CC1C=[C]CCC=C1'),
    E0 = (348.001,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,2750,2850,1437.5,1250,1305,750,350,1855,455,950,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.239512,0.035805,0.000148351,-2.52413e-07,1.10114e-10,42034.2,34.9912], Tmin=(100,'K'), Tmax=(907.903,'K')), NASAPolynomial(coeffs=[37.275,-0.00428233,1.12308e-05,-2.40771e-09,1.55808e-13,30236.5,-168.042], Tmin=(907.903,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(348.001,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + ring(1,4-Cycloheptadiene) + radical(Cds_S) + radical(CCCJ=O)"""),
)

species(
    label = 'O=CC[C]1C=C[CH]CC=C1(3078)',
    structure = SMILES('O=CCC1[CH]C=CC[CH]C=1'),
    E0 = (194.868,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.16215,-0.00761839,0.000300888,-4.23181e-07,1.72458e-10,23604.6,31.0353], Tmin=(100,'K'), Tmax=(919.782,'K')), NASAPolynomial(coeffs=[44.2317,-0.0140492,1.64043e-05,-3.18671e-09,1.91211e-13,8030.75,-214.74], Tmin=(919.782,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(194.868,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'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(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + ring(1,4-Cycloheptadiene) + radical(C=CCJC=C) + radical(Allyl_S)"""),
)

species(
    label = 'O=[C]CC1[C]=CCCC=C1(3079)',
    structure = SMILES('O=[C]CC1[C]=CCCC=C1'),
    E0 = (348.001,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,2750,2850,1437.5,1250,1305,750,350,1855,455,950,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.239512,0.035805,0.000148351,-2.52413e-07,1.10114e-10,42034.2,34.9912], Tmin=(100,'K'), Tmax=(907.903,'K')), NASAPolynomial(coeffs=[37.275,-0.00428233,1.12308e-05,-2.40771e-09,1.55808e-13,30236.5,-168.042], Tmin=(907.903,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(348.001,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + ring(1,4-Cycloheptadiene) + radical(Cds_S) + radical(CCCJ=O)"""),
)

species(
    label = 'O=CCC1[C]=CC[CH]C=C1(3080)',
    structure = SMILES('O=CCC1[C]=CC[CH]C=C1'),
    E0 = (329.153,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,2750,2850,1437.5,1250,1305,750,350,2782.5,750,1395,475,1775,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.497354,0.0277885,0.000171637,-2.74043e-07,1.16721e-10,39760.1,32.1395], Tmin=(100,'K'), Tmax=(913.019,'K')), NASAPolynomial(coeffs=[36.58,-0.00203685,9.9263e-06,-2.10793e-09,1.31836e-13,27825.5,-167.93], Tmin=(913.019,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(329.153,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + ring(1,4-Cycloheptadiene) + radical(Cds_S) + radical(Allyl_S)"""),
)

species(
    label = 'O=CCC1[C]=C[CH]CC=C1(3081)',
    structure = SMILES('O=CCC1[C]=C[CH]CC=C1'),
    E0 = (329.153,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2782.5,750,1395,475,1775,1000,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.497354,0.0277885,0.000171637,-2.74043e-07,1.16721e-10,39760.1,32.1395], Tmin=(100,'K'), Tmax=(913.019,'K')), NASAPolynomial(coeffs=[36.58,-0.00203685,9.9263e-06,-2.10793e-09,1.31836e-13,27825.5,-167.93], Tmin=(913.019,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(329.153,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + ring(1,4-Cycloheptadiene) + radical(Cds_S) + radical(Allyl_S)"""),
)

species(
    label = 'O=[C]C[C]1C=CCCC=C1(3082)',
    structure = SMILES('O=[C]C[C]1C=CCCC=C1'),
    E0 = (242.14,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.542831,0.0258817,0.000178439,-2.84422e-07,1.21832e-10,29294.2,31.6827], Tmin=(100,'K'), Tmax=(907.11,'K')), NASAPolynomial(coeffs=[37.325,-0.00495412,1.22134e-05,-2.61692e-09,1.69651e-13,17216.7,-171.973], Tmin=(907.11,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(242.14,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + ring(1,4-Cycloheptadiene) + radical(CCCJ=O) + radical(Allyl_T)"""),
)

species(
    label = 'O=CCC1C=[C]C[CH]C=C1(3083)',
    structure = SMILES('O=CCC1C=[C]C[CH]C=C1'),
    E0 = (329.153,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2782.5,750,1395,475,1775,1000,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.497354,0.0277885,0.000171637,-2.74043e-07,1.16721e-10,39760.1,32.1395], Tmin=(100,'K'), Tmax=(913.019,'K')), NASAPolynomial(coeffs=[36.58,-0.00203685,9.9263e-06,-2.10793e-09,1.31836e-13,27825.5,-167.93], Tmin=(913.019,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(329.153,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + ring(1,4-Cycloheptadiene) + radical(Cds_S) + radical(Allyl_S)"""),
)

species(
    label = 'O=CCC1C=[C][CH]CC=C1(3084)',
    structure = SMILES('O=CCC1C=[C][CH]CC=C1'),
    E0 = (329.153,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2782.5,750,1395,475,1775,1000,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.497354,0.0277885,0.000171637,-2.74043e-07,1.16721e-10,39760.1,32.1395], Tmin=(100,'K'), Tmax=(913.019,'K')), NASAPolynomial(coeffs=[36.58,-0.00203685,9.9263e-06,-2.10793e-09,1.31836e-13,27825.5,-167.93], Tmin=(913.019,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(329.153,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + ring(1,4-Cycloheptadiene) + radical(Allyl_S) + radical(Cds_S)"""),
)

species(
    label = 'O=[C][CH]C1C=CCCC=C1(3085)',
    structure = SMILES('O=[C][CH]C1C=CCCC=C1'),
    E0 = (277.689,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,1855,455,950,3025,407.5,1350,352.5,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.426326,0.0249585,0.000190234,-3.03756e-07,1.30584e-10,33577.2,33.6086], Tmin=(100,'K'), Tmax=(905.521,'K')), NASAPolynomial(coeffs=[40.2276,-0.0100999,1.51426e-05,-3.18666e-09,2.08194e-13,20598.2,-186.324], Tmin=(905.521,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(277.689,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + ring(1,4-Cycloheptadiene) + radical(CCCJ=O) + radical(CCJCHO)"""),
)

species(
    label = 'O=CCC1[CH][CH]C=CC=C1(3052)',
    structure = SMILES('O=CCC1[CH]C=C[CH]C=C1'),
    E0 = (194.854,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.07852,-0.000769254,0.000274894,-3.96117e-07,1.64105e-10,23601.5,31.6641], Tmin=(100,'K'), Tmax=(910.155,'K')), NASAPolynomial(coeffs=[42.5115,-0.0137838,1.76911e-05,-3.61604e-09,2.3052e-13,9056.42,-202.797], Tmin=(910.155,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(194.854,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + ring(1,4-Cycloheptadiene) + radical(Allyl_S) + radical(C=CCJC=C)"""),
)

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

species(
    label = 'O=[C]CC1C=CCC2[CH]C21(3086)',
    structure = SMILES('O=[C]CC1C=CCC2[CH]C21'),
    E0 = (354.19,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.460769,0.0653603,-1.38227e-05,-1.83854e-08,8.72326e-12,42737,31.4559], Tmin=(100,'K'), Tmax=(1140.34,'K')), NASAPolynomial(coeffs=[13.4483,0.0444962,-1.8859e-05,3.548e-09,-2.48328e-13,38169.5,-39.9464], Tmin=(1140.34,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(354.19,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + polycyclic(s2_3_6_ene_2) + radical(cyclopropane) + radical(CCCJ=O)"""),
)

species(
    label = 'O=[C]CC1C=CC2C[CH]C12(3087)',
    structure = SMILES('O=[C]CC1C=CC2C[CH]C12'),
    E0 = (334.28,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.625208,0.0596878,4.36457e-06,-3.80699e-08,1.57128e-11,40338.4,31.6341], Tmin=(100,'K'), Tmax=(1080.93,'K')), NASAPolynomial(coeffs=[13.445,0.0442706,-1.86784e-05,3.54876e-09,-2.51524e-13,35696.1,-39.865], Tmin=(1080.93,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(334.28,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + polycyclic(s2_4_5_ene_1) + radical(CCCJ=O) + radical(cyclobutane)"""),
)

species(
    label = 'O=C1CC2[CH]C1C[CH]C=C2(3088)',
    structure = SMILES('O=C1CC2[CH]C=CCC1[CH]2'),
    E0 = (149.723,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.580062,0.0927089,-6.96612e-05,2.63438e-08,-4.03895e-12,18178.6,1.26619], Tmin=(100,'K'), Tmax=(1519.71,'K')), NASAPolynomial(coeffs=[19.8458,0.0389469,-1.65971e-05,3.06589e-09,-2.09664e-13,11970.2,-105.826], Tmin=(1519.71,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(149.723,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Cyclopentane) + ring(Cycloheptene) + ring(Cyclopentane) + radical(Allyl_S) + radical(CCJCC=O)"""),
)

species(
    label = 'O=[C]CC1[CH]C2CC2C=C1(3089)',
    structure = SMILES('O=[C]CC1[CH]C2CC2C=C1'),
    E0 = (322.129,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.547905,0.0610253,2.42825e-06,-3.77776e-08,1.60198e-11,38880.1,31.6819], Tmin=(100,'K'), Tmax=(1071.16,'K')), NASAPolynomial(coeffs=[14.1396,0.0429464,-1.80134e-05,3.4242e-09,-2.43234e-13,34093.7,-43.5748], Tmin=(1071.16,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(322.129,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + polycyclic(s2_3_6_ene_1) + radical(CCCJ=O) + radical(Cs_S)"""),
)

species(
    label = 'O=C1CC2C=CC[CH][CH]C12(3090)',
    structure = SMILES('O=C1CC2C=CC[CH][CH]C12'),
    E0 = (204.138,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.168272,0.0900197,-7.31462e-05,3.34315e-08,-6.6878e-12,24685.2,2.28471], Tmin=(100,'K'), Tmax=(1129.59,'K')), NASAPolynomial(coeffs=[10.5161,0.0533771,-2.44881e-05,4.71434e-09,-3.32162e-13,22347.4,-48.8985], Tmin=(1129.59,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(204.138,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Cyclobutane) + ring(Cycloheptene) + ring(Cyclobutane) + radical(CCJCC=O) + radical(RCCJCC)"""),
)

species(
    label = 'O=C1CC2C=C[CH]C[CH]C12(3091)',
    structure = SMILES('O=C1CC2[CH]C=CC[CH]C12'),
    E0 = (149.723,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.580062,0.0927089,-6.96612e-05,2.63438e-08,-4.03895e-12,18178.6,1.26619], Tmin=(100,'K'), Tmax=(1519.71,'K')), NASAPolynomial(coeffs=[19.8458,0.0389469,-1.65971e-05,3.06589e-09,-2.09664e-13,11970.2,-105.826], Tmin=(1519.71,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(149.723,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Cyclobutane) + ring(Cycloheptene) + ring(Cyclobutane) + radical(CCJCC=O) + radical(Allyl_S)"""),
)

species(
    label = '[CH]=CC(C=CC=C)C[C]=O(3092)',
    structure = SMILES('[CH]=CC(C=CC=C)C[C]=O'),
    E0 = (407.429,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1855,455,950,2995,3005,3015,3025,975,983.333,991.667,1000,1300,1325,1350,1375,400,433.333,466.667,500,1630,1646.67,1663.33,1680,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,2750,2850,1437.5,1250,1305,750,350,3120,650,792.5,1650,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.637361,0.104819,-0.000111278,6.50621e-08,-1.55883e-11,49167.1,37.2009], Tmin=(100,'K'), Tmax=(1002.81,'K')), NASAPolynomial(coeffs=[14.8809,0.0429219,-1.86939e-05,3.51365e-09,-2.44611e-13,46054.6,-37.7094], Tmin=(1002.81,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(407.429,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-OdCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(CCCJ=O) + radical(Cds_P)"""),
)

species(
    label = 'O=C=CC1C=CCCC=C1(3093)',
    structure = SMILES('O=C=CC1C=CCCC=C1'),
    E0 = (75.7259,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.199498,0.0283222,0.00018781,-3.05921e-07,1.32326e-10,9296.38,32.1135], Tmin=(100,'K'), Tmax=(906.5,'K')), NASAPolynomial(coeffs=[42.4726,-0.0131723,1.64739e-05,-3.41466e-09,2.22371e-13,-4326.95,-200.549], Tmin=(906.5,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(75.7259,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CdCd(CCO)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-(Cdd-O2d)CsH) + ring(1,4-Cycloheptadiene)"""),
)

species(
    label = 'O=CCC1C=C=CCC=C1(3094)',
    structure = SMILES('O=CCC1C=C=CCC=C1'),
    E0 = (175.479,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.16028,0.0751392,-4.16909e-05,1.01983e-08,-8.58871e-13,21251.4,27.4876], Tmin=(100,'K'), Tmax=(1692.36,'K')), NASAPolynomial(coeffs=[19.4223,0.0377234,-1.57171e-05,2.79853e-09,-1.84113e-13,13570.2,-79.0065], Tmin=(1692.36,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(175.479,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + group(Cdd-CdsCds) + ring(1_2_cycloheptadiene)"""),
)

species(
    label = 'O=CCC1C=CC=CC=C1(3068)',
    structure = SMILES('O=CCC1C=CC=CC=C1'),
    E0 = (25.354,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.07018,0.100108,-8.64808e-05,3.82098e-08,-6.7315e-12,3241.38,28.358], Tmin=(100,'K'), Tmax=(1364.03,'K')), NASAPolynomial(coeffs=[21.6808,0.0333911,-1.31141e-05,2.35219e-09,-1.59529e-13,-2965.25,-88.4652], Tmin=(1364.03,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(25.354,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-OdCsH) + ring(1,3,5-Cycloheptatriene)"""),
)

species(
    label = '[CH2]C1C=CC(C=C1)C[C]=O(3095)',
    structure = SMILES('[CH2]C1C=CC(C=C1)C[C]=O'),
    E0 = (285.141,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,1855,455,950,2750,2850,1437.5,1250,1305,750,350,3000,3100,440,815,1455,1000,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.0793962,0.0880913,-7.38187e-05,3.56087e-08,-7.37967e-12,34434.2,31.394], Tmin=(100,'K'), Tmax=(1117.27,'K')), NASAPolynomial(coeffs=[11.1699,0.0483854,-2.0511e-05,3.80024e-09,-2.62173e-13,31956,-23.3409], Tmin=(1117.27,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(285.141,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + ring(1,4-Cyclohexadiene) + radical(CCCJ=O) + radical(Isobutyl)"""),
)

species(
    label = 'C=C([O])C1[CH]C=CCC=C1(2240)',
    structure = SMILES('C=C([O])C1[CH]C=CCC=C1'),
    E0 = (226.409,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.439383,0.0186917,0.000219684,-3.41847e-07,1.4586e-10,27414.8,31.9033], Tmin=(100,'K'), Tmax=(906.58,'K')), NASAPolynomial(coeffs=[43.6162,-0.015687,1.82457e-05,-3.75623e-09,2.44242e-13,13170.3,-207.55], Tmin=(906.58,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(226.409,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(1,4-Cycloheptadiene) + radical(C=C(C)OJ) + radical(Allyl_S)"""),
)

species(
    label = 'O=C1CC2C=CCC1C=C2(2249)',
    structure = SMILES('O=C1CC2C=CCC1C=C2'),
    E0 = (-75.909,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.690531,0.108527,-0.000124819,8.23051e-08,-2.24267e-11,-8965.52,-0.999858], Tmin=(100,'K'), Tmax=(884.597,'K')), NASAPolynomial(coeffs=[12.8763,0.0471805,-2.07961e-05,3.91008e-09,-2.71329e-13,-11365.8,-64.7884], Tmin=(884.597,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-75.909,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Cyclohexane) + ring(1,4-Cycloheptadiene) + ring(Cyclohexene)"""),
)

species(
    label = '[CH2]C1C=C[CH]CC=C1(604)',
    structure = SMILES('[CH2]C1C=C[CH]CC=C1'),
    E0 = (402.974,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,3000,3100,440,815,1455,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (106.165,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.50456,-0.00217126,0.000244437,-3.53873e-07,1.47864e-10,48610,25.5588], Tmin=(100,'K'), Tmax=(902.902,'K')), NASAPolynomial(coeffs=[38.1364,-0.0152296,1.82195e-05,-3.79437e-09,2.49639e-13,35912.3,-181.111], Tmin=(902.902,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(402.974,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(428.195,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cycloheptadiene) + radical(Allyl_S) + radical(Isobutyl)"""),
)

species(
    label = 'CO(28)',
    structure = SMILES('[C-]#[O+]'),
    E0 = (-119.219,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2084.51],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (28.0101,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(762.44,'J/mol'), sigma=(3.69,'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=[3.5971,-0.00102424,2.83336e-06,-1.75825e-09,3.42587e-13,-14343.2,3.45822], Tmin=(100,'K'), Tmax=(1669.93,'K')), NASAPolynomial(coeffs=[2.92796,0.00181931,-8.35308e-07,1.51269e-10,-9.88872e-15,-14292.7,6.51157], Tmin=(1669.93,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-119.219,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""CO""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = '[C]=O(353)',
    structure = SMILES('[C]=O'),
    E0 = (439.086,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3054.48],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (28.0101,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.08916,0.00200416,-1.61661e-05,2.55058e-08,-1.16424e-11,52802.7,4.52505], Tmin=(100,'K'), Tmax=(856.11,'K')), NASAPolynomial(coeffs=[0.961625,0.00569045,-3.48044e-06,7.19202e-10,-5.08041e-14,53738.7,21.4663], Tmin=(856.11,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(439.086,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), comment="""Thermo library: FFCM1(-) + radical(CdCdJ2_triplet)"""),
)

species(
    label = 'O=[C]CC1C=CCC=CC=1(3096)',
    structure = SMILES('O=[C]CC1C=CCC=CC=1'),
    E0 = (188.611,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,2750,2850,1437.5,1250,1305,750,350,1855,455,950,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (133.167,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.684062,0.0830321,-2.95454e-05,-2.84837e-08,1.80634e-11,22870.9,29.7145], Tmin=(100,'K'), Tmax=(1010.33,'K')), NASAPolynomial(coeffs=[24.7192,0.0263936,-1.06859e-05,2.11342e-09,-1.58032e-13,15495.3,-104.2], Tmin=(1010.33,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(188.611,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(448.981,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-Cds(Cds-Cds)Cs) + 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-OdCsH) + ring(1,3,5-Cycloheptatriene) + radical(CCCJ=O)"""),
)

species(
    label = 'O=[C]C[C]1C=CCC=CC1(3097)',
    structure = SMILES('O=[C]C[C]1C=CCC=CC1'),
    E0 = (243.958,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.781541,0.0142152,0.000219546,-3.32706e-07,1.40422e-10,29510.2,33.9322], Tmin=(100,'K'), Tmax=(907.475,'K')), NASAPolynomial(coeffs=[39.8018,-0.00999606,1.52888e-05,-3.1953e-09,2.06608e-13,16343.2,-184.057], Tmin=(907.475,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(243.958,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + ring(1,4-Cycloheptadiene) + radical(CCCJ=O) + radical(Allyl_T)"""),
)

species(
    label = 'O=[C]CC1C=CCC=[C]C1(3098)',
    structure = SMILES('O=[C]CC1C=CCC=[C]C1'),
    E0 = (349.819,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,2750,2850,1437.5,1250,1305,750,350,1855,455,950,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.478119,0.0241397,0.000189453,-3.00692e-07,1.28701e-10,42250.2,36.5479], Tmin=(100,'K'), Tmax=(908.201,'K')), NASAPolynomial(coeffs=[39.7522,-0.00932495,1.43066e-05,-2.98617e-09,1.92773e-13,29362.9,-180.821], Tmin=(908.201,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(349.819,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + ring(1,4-Cycloheptadiene) + radical(CCCJ=O) + radical(Cds_S)"""),
)

species(
    label = 'O=[C][CH]C1C=CCC=CC1(3099)',
    structure = SMILES('O=[C][CH]C1C=CCC=CC1'),
    E0 = (279.507,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,1855,455,950,3025,407.5,1350,352.5,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.665341,0.0132882,0.000231355,-3.52058e-07,1.49181e-10,33793.3,35.1638], Tmin=(100,'K'), Tmax=(906.019,'K')), NASAPolynomial(coeffs=[42.7033,-0.0151399,1.82169e-05,-3.76476e-09,2.45128e-13,19725.2,-199.095], Tmin=(906.019,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(279.507,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + ring(1,4-Cycloheptadiene) + radical(CCJCHO) + radical(CCCJ=O)"""),
)

species(
    label = 'O=[C]CC1[C]=CCC=CC1(3100)',
    structure = SMILES('O=[C]CC1[C]=CCC=CC1'),
    E0 = (349.819,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,2750,2850,1437.5,1250,1305,750,350,1855,455,950,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.478119,0.0241397,0.000189453,-3.00692e-07,1.28701e-10,42250.2,36.5479], Tmin=(100,'K'), Tmax=(908.201,'K')), NASAPolynomial(coeffs=[39.7522,-0.00932495,1.43066e-05,-2.98617e-09,1.92773e-13,29362.9,-180.821], Tmin=(908.201,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(349.819,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + ring(1,4-Cycloheptadiene) + radical(Cds_S) + radical(CCCJ=O)"""),
)

species(
    label = 'O=[C]CC1C=CC[C]=CC1(3101)',
    structure = SMILES('O=[C]CC1C=CC[C]=CC1'),
    E0 = (349.819,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.478119,0.0241397,0.000189453,-3.00692e-07,1.28701e-10,42250.2,36.5479], Tmin=(100,'K'), Tmax=(908.201,'K')), NASAPolynomial(coeffs=[39.7522,-0.00932495,1.43066e-05,-2.98617e-09,1.92773e-13,29362.9,-180.821], Tmin=(908.201,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(349.819,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + ring(1,4-Cycloheptadiene) + radical(CCCJ=O) + radical(Cds_S)"""),
)

species(
    label = 'O=[C]CC1C=[C]CC=CC1(3102)',
    structure = SMILES('O=[C]CC1C=[C]CC=CC1'),
    E0 = (349.819,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,2750,2850,1437.5,1250,1305,750,350,1855,455,950,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.478119,0.0241397,0.000189453,-3.00692e-07,1.28701e-10,42250.2,36.5479], Tmin=(100,'K'), Tmax=(908.201,'K')), NASAPolynomial(coeffs=[39.7522,-0.00932495,1.43066e-05,-2.98617e-09,1.92773e-13,29362.9,-180.821], Tmin=(908.201,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(349.819,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + ring(1,4-Cycloheptadiene) + radical(CCCJ=O) + radical(Cds_S)"""),
)

species(
    label = 'O=[C]CC1[CH]C=CC=CC1(2245)',
    structure = SMILES('O=[C]CC1C=C[CH]C=CC1'),
    E0 = (213.702,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.819605,0.00725946,0.000251568,-3.74444e-07,1.57485e-10,25875.7,34.5197], Tmin=(100,'K'), Tmax=(906.275,'K')), NASAPolynomial(coeffs=[43.2142,-0.0160425,1.90032e-05,-3.91762e-09,2.54642e-13,11464.2,-202.952], Tmin=(906.275,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(213.702,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + ring(1,4-Cycloheptadiene) + radical(CCCJ=O) + radical(C=CCJC=C)"""),
)

species(
    label = 'O=CCC1[CH]C=[C]CC=C1(3103)',
    structure = SMILES('O=CCC1[CH]C=[C]CC=C1'),
    E0 = (330.971,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,2750,2850,1437.5,1250,1305,750,350,2782.5,750,1395,475,1775,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.736935,0.0161111,0.000212786,-3.22385e-07,1.35337e-10,39976.1,33.6927], Tmin=(100,'K'), Tmax=(912.686,'K')), NASAPolynomial(coeffs=[39.0545,-0.00707462,1.29992e-05,-2.68571e-09,1.68743e-13,26953,-180.694], Tmin=(912.686,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(330.971,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + ring(1,4-Cycloheptadiene) + radical(Cds_S) + radical(Allyl_S)"""),
)

species(
    label = 'O=[C]CC1[CH]C2CC=CC12(3104)',
    structure = SMILES('O=[C]CC1[CH]C2CC=CC12'),
    E0 = (333.21,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.625367,0.0599528,2.98976e-06,-3.61356e-08,1.49041e-11,40209.5,31.5998], Tmin=(100,'K'), Tmax=(1089.46,'K')), NASAPolynomial(coeffs=[13.3172,0.0446053,-1.8907e-05,3.59311e-09,-2.54388e-13,35589.4,-39.2302], Tmin=(1089.46,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(333.21,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + polycyclic(s2_4_5_ene_1) + radical(cyclobutane) + radical(CCCJ=O)"""),
)

species(
    label = 'O=C1CC2[CH][CH]C1CC=C2(3105)',
    structure = SMILES('O=C1CC2[CH][CH]C1CC=C2'),
    E0 = (204.222,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0865876,0.0907585,-6.96845e-05,2.77505e-08,-4.62098e-12,24708,3.17735], Tmin=(100,'K'), Tmax=(1367.94,'K')), NASAPolynomial(coeffs=[15.1181,0.0462981,-2.09317e-05,3.99063e-09,-2.78698e-13,20548.2,-74.9404], Tmin=(1367.94,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(204.222,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-O2d)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Cyclohexane) + ring(Cycloheptene) + ring(Cyclohexane) + radical(Cs_S) + radical(CCJCC=O)"""),
)

species(
    label = 'O=[C]CC1C2[CH]CC=CC21(3106)',
    structure = SMILES('O=[C]CC1C2[CH]CC=CC21'),
    E0 = (321.059,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.54779,0.0612947,1.03182e-06,-3.58068e-08,1.5192e-11,38751.2,31.6485], Tmin=(100,'K'), Tmax=(1079.2,'K')), NASAPolynomial(coeffs=[14.0036,0.0432938,-1.82488e-05,3.47008e-09,-2.4622e-13,33990.8,-42.8927], Tmin=(1079.2,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(321.059,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + polycyclic(s2_3_6_ene_1) + radical(Cs_S) + radical(CCCJ=O)"""),
)

species(
    label = '[CH]=CCC=CC=CC[C]=O(3107)',
    structure = SMILES('[CH]=CCC=CC=CC[C]=O'),
    E0 = (412.29,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3002.5,3010,3017.5,3025,975,981.25,987.5,993.75,1000,1300,1318.75,1337.5,1356.25,1375,400,425,450,475,500,1630,1642.5,1655,1667.5,1680,3120,650,792.5,1650,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,1855,455,950,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.703319,0.088721,-5.76854e-05,1.06046e-08,1.94435e-12,49768.8,39.8796], Tmin=(100,'K'), Tmax=(1135.85,'K')), NASAPolynomial(coeffs=[21.4664,0.0333055,-1.44252e-05,2.77558e-09,-1.97812e-13,43270.9,-76.3344], Tmin=(1135.85,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(412.29,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(461.453,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-OdCsH) + group(Cds-CdsHH) + radical(CCCJ=O) + radical(Cds_P)"""),
)

species(
    label = 'O=CCC1C=CCC=CC=1(3108)',
    structure = SMILES('O=CCC1C=CCC=CC=1'),
    E0 = (28.6503,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.625914,0.0802202,-1.49333e-05,-4.23548e-08,2.22009e-11,3631.24,28.6884], Tmin=(100,'K'), Tmax=(1017.96,'K')), NASAPolynomial(coeffs=[24.1304,0.0308809,-1.287e-05,2.5565e-09,-1.90491e-13,-3892.73,-103.387], Tmin=(1017.96,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(28.6503,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(473.925,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-Cds(Cds-Cds)Cs) + 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-OdCsH) + ring(1,3,5-Cycloheptatriene)"""),
)

species(
    label = 'O=C=CC1C=CCC=CC1(3109)',
    structure = SMILES('O=C=CC1C=CCC=CC1'),
    E0 = (75.0592,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.419526,0.0210405,0.000208888,-3.27334e-07,1.39667e-10,9210.5,32.6308], Tmin=(100,'K'), Tmax=(908.507,'K')), NASAPolynomial(coeffs=[42.524,-0.0134266,1.66315e-05,-3.41838e-09,2.20425e-13,-4667.95,-200.735], Tmin=(908.507,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(75.0592,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(478.082,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-CsCd(CCO)H) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-(Cdd-O2d)CsH) + ring(1,4-Cycloheptadiene)"""),
)

species(
    label = 'O=[C]C[CH]C1C=CCC=C1(3110)',
    structure = SMILES('O=[C]C[CH]C1C=CCC=C1'),
    E0 = (289.751,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,1855,455,950,2750,2850,1437.5,1250,1305,750,350,3025,407.5,1350,352.5,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.160051,0.0797322,-4.82529e-05,1.12949e-08,-7.18864e-14,35008.4,36.3298], Tmin=(100,'K'), Tmax=(1236.81,'K')), NASAPolynomial(coeffs=[16.5816,0.0393658,-1.60067e-05,2.92059e-09,-1.99796e-13,29813.3,-52.2573], Tmin=(1236.81,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(289.751,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(469.768,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-OdCsH) + ring(1,4-Cyclohexadiene) + radical(CCCJ=O) + radical(CCJCC=O)"""),
)

species(
    label = 'O=C1CC2C=CCC=CC12(2252)',
    structure = SMILES('O=C1CC2C=CCC=CC12'),
    E0 = (-78.018,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (134.175,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.359431,0.0922855,-7.0779e-05,2.78227e-08,-4.49674e-12,-9223.97,-0.676679], Tmin=(100,'K'), Tmax=(1429.71,'K')), NASAPolynomial(coeffs=[17.4235,0.0425333,-1.85813e-05,3.48343e-09,-2.40802e-13,-14308.9,-92.8262], Tmin=(1429.71,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-78.018,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(482.239,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Cyclobutane) + ring(1,4-Cycloheptadiene) + ring(Cyclobutane)"""),
)

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

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

transitionState(
    label = 'TS1',
    E0 = (251.272,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (336.354,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (407.63,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (438.956,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (563.047,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (351.389,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (408.145,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (505.681,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (365.208,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (497.37,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (430.331,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (430.331,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (479.447,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (362.194,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (373.451,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (345.189,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (336.052,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (493.371,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (496.593,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (382.13,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (529.927,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (325.476,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (300.764,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (300.764,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (448.474,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (259.64,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (285.79,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (269.054,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (445.077,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (496.873,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (258.803,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (309.373,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (842.059,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (412.537,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (330.385,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS36',
    E0 = (398.181,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS37',
    E0 = (550.015,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS38',
    E0 = (404.05,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS39',
    E0 = (491.238,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS40',
    E0 = (509.006,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS41',
    E0 = (394.127,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS42',
    E0 = (443.109,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS43',
    E0 = (508.212,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS44',
    E0 = (382.13,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS45',
    E0 = (344.144,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS46',
    E0 = (324.43,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS47',
    E0 = (439.486,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS48',
    E0 = (329.519,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS49',
    E0 = (340.241,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS50',
    E0 = (449.686,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS51',
    E0 = (259.18,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['O=[C]CC1[CH]C=CCC=C1(2246)'],
    products = ['C7H8(11)', 'CH2CO(43)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ]
Euclidian distance = 0
family: 1,4_Linear_birad_scission"""),
)

reaction(
    label = 'reaction2',
    reactants = ['O=[C]CC1[CH]C=CCC=C1(2246)'],
    products = ['O=C1CC2[CH]C1[CH]CC=C2(3073)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(1.56068e+09,'s^-1'), n=0.543284, Ea=(85.0813,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7plus;doublebond_intra;radadd_intra] for rate rule [R9;doublebond_intra;radadd_intra_CO]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(19)', 'O=[C]CC1C=CC=CC=C1(3041)'],
    products = ['O=[C]CC1[CH]C=CCC=C1(2246)'],
    transitionState = 'TS3',
    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 = 'reaction4',
    reactants = ['H(19)', 'O=C=CC1C=C[CH]CC=C1(3074)'],
    products = ['O=[C]CC1[CH]C=CCC=C1(2246)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(3.82e-16,'cm^3/(molecule*s)'), n=1.61, Ea=(10.992,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds_Ck;HJ] for rate rule [Cds-CsH_Ck;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['H(19)', 'O=[C]CC1C=C=CCC=C1(3075)'],
    products = ['O=[C]CC1[CH]C=CCC=C1(2246)'],
    transitionState = 'TS5',
    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 = 'reaction6',
    reactants = ['[CH]1C=C[CH]CC=C1(125)', 'CH2CO(43)'],
    products = ['O=[C]CC1[CH]C=CCC=C1(2246)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(0.00784987,'m^3/(mol*s)'), n=2.41, Ea=(79.0218,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds_Cdd;CsJ-CdCdH] for rate rule [Cds-HH_Ck;CsJ-CdCdH]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['O=[C]CC1[CH]C=CCC=C1(2246)'],
    products = ['O=C[CH]C1C=C[CH]CC=C1(3076)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(791180,'s^-1'), n=2.19286, Ea=(156.873,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Y_rad_out;Cs_H_out_H/NonDeC] for rate rule [R2H_S;CO_rad_out;Cs_H_out_H/NonDeC]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['O=[C]CC1C=[C]CCC=C1(3077)'],
    products = ['O=[C]CC1[CH]C=CCC=C1(2246)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(2.66329e+10,'s^-1'), n=0.993, Ea=(157.679,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_S;Cd_rad_out_Cd;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['O=[C]CC1[CH]C=CCC=C1(2246)'],
    products = ['O=CC[C]1C=C[CH]CC=C1(3078)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(46592.1,'s^-1'), n=2.43015, Ea=(113.936,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS_Cs;Y_rad_out;Cs_H_out_noH] for rate rule [R3H_SS_Cs;CO_rad_out;Cs_H_out_noH]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['O=[C]CC1[C]=CCCC=C1(3079)'],
    products = ['O=[C]CC1[CH]C=CCC=C1(2246)'],
    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 = ['O=CCC1[C]=CC[CH]C=C1(3080)'],
    products = ['O=[C]CC1[CH]C=CCC=C1(2246)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(1.286e+08,'s^-1'), n=1.323, Ea=(101.177,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_RSR;Cd_rad_out_Cd;XH_out] for rate rule [R4H_SSS;Cd_rad_out_Cd;CO_H_out]
Euclidian distance = 2.2360679775
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['O=CCC1[C]=C[CH]CC=C1(3081)'],
    products = ['O=[C]CC1[CH]C=CCC=C1(2246)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(1.286e+08,'s^-1'), n=1.323, Ea=(101.177,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_RSR;Cd_rad_out_Cd;XH_out] for rate rule [R4H_SSS;Cd_rad_out_Cd;CO_H_out]
Euclidian distance = 2.2360679775
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['O=[C]CC1[CH]C=CCC=C1(2246)'],
    products = ['O=[C]C[C]1C=CCCC=C1(3082)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(4254.41,'s^-1'), n=2.125, Ea=(228.174,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R4H_SDS;C_rad_out_H/NonDeC;Cs_H_out] + [R4H;C_rad_out_single;Cs_H_out_OneDe] for rate rule [R4H_SDS;C_rad_out_H/NonDeC;Cs_H_out_Cd]
Euclidian distance = 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['O=CCC1C=[C]C[CH]C=C1(3083)'],
    products = ['O=[C]CC1[CH]C=CCC=C1(2246)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(136000,'s^-1'), n=1.9199, Ea=(33.0402,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H;Cd_rad_out_single;XH_out] for rate rule [R5H_DSSS;Cd_rad_out_Cs;CO_H_out]
Euclidian distance = 3.74165738677
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['O=CCC1C=[C][CH]CC=C1(3084)'],
    products = ['O=[C]CC1[CH]C=CCC=C1(2246)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(380071,'s^-1'), n=1.62386, Ea=(44.2978,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_RSSR;Y_rad_out;XH_out] for rate rule [R5H_DSSS;Cd_rad_out;CO_H_out]
Euclidian distance = 2.44948974278
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['O=[C][CH]C1C=CCCC=C1(3085)'],
    products = ['O=[C]CC1[CH]C=CCC=C1(2246)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(1.32416e+06,'s^-1'), n=1.61604, Ea=(67.5001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R5H;Y_rad_out;Cs_H_out_H/NonDeC] + [R5H_SSMS;Y_rad_out;Cs_H_out] for rate rule [R5H_SSMS;Y_rad_out;Cs_H_out_H/NonDeC]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 4.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['O=[C]CC1[CH]C=CCC=C1(2246)'],
    products = ['O=CCC1[CH][CH]C=CC=C1(3052)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(32280.1,'s^-1'), n=1.92259, Ea=(84.7802,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6H_RSSMS;Y_rad_out;XH_out] for rate rule [R6H_RSSMS;CO_rad_out;XH_out]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction18',
    reactants = ['[CH]1C=C[CH]CC=C1(125)', '[CH2][C]=O(360)'],
    products = ['O=[C]CC1[CH]C=CCC=C1(2246)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(5.9277e+07,'m^3/(mol*s)'), n=-0.00388889, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_rad/H/CdCd;Y_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -0.9 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction19',
    reactants = ['O=[C]CC1[CH]C=CCC=C1(2246)'],
    products = ['O=[C]CC1C=CCC2[CH]C21(3086)'],
    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 = ['O=[C]CC1[CH]C=CCC=C1(2246)'],
    products = ['O=[C]CC1C=CC2C[CH]C12(3087)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(5.4227e+18,'s^-1'), n=-0.859165, Ea=(130.857,'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 = ['O=[C]CC1[CH]C=CCC=C1(2246)'],
    products = ['O=C1CC2[CH]C1C[CH]C=C2(3088)'],
    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] for rate rule [Rn2c7_beta_short;doublebond_intra_pri_HNd_Cs;radadd_intra_CO]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction22',
    reactants = ['O=[C]CC1[CH]C=CCC=C1(2246)'],
    products = ['O=[C]CC1[CH]C2CC2C=C1(3089)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(2.1e+12,'s^-1'), n=0.14, Ea=(74.2037,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn0c7_beta_long_SS_D;doublebond_intra_pri_HNd_Cs;radadd_intra] for rate rule [Rn0c7_beta_long_SS_D;doublebond_intra_pri_HNd_Cs;radadd_intra_csHCs]
Euclidian distance = 3.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction23',
    reactants = ['O=[C]CC1[CH]C=CCC=C1(2246)'],
    products = ['O=C1CC2C=CC[CH][CH]C12(3090)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(1.99832e+10,'s^-1'), n=0.37247, Ea=(49.4918,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6plus;doublebond_intra_pri;radadd_intra] for rate rule [Rn2c7_alpha_long;doublebond_intra_pri;radadd_intra_CO]
Euclidian distance = 3.16227766017
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction24',
    reactants = ['O=[C]CC1[CH]C=CCC=C1(2246)'],
    products = ['O=C1CC2C=C[CH]C[CH]C12(3091)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(1.99832e+10,'s^-1'), n=0.37247, Ea=(49.4918,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6plus;doublebond_intra_pri;radadd_intra] for rate rule [Rn2c7_alpha_long;doublebond_intra_pri;radadd_intra_CO]
Euclidian distance = 3.16227766017
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction25',
    reactants = ['[CH]=CC(C=CC=C)C[C]=O(3092)'],
    products = ['O=[C]CC1[CH]C=CCC=C1(2246)'],
    transitionState = 'TS25',
    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 = 'reaction26',
    reactants = ['O=[C]CC1[CH]C=CCC=C1(2246)'],
    products = ['O=C=CC1C=CCCC=C1(3093)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(6.42e+09,'s^-1'), n=0.137, Ea=(8.368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R5;Y_rad_NDe;XH_Rrad] for rate rule [R5radExo;Y_rad_NDe;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction27',
    reactants = ['O=[C]CC1[CH]C=CCC=C1(2246)'],
    products = ['O=CCC1C=C=CCC=C1(3094)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(3.21e+09,'s^-1'), n=0.137, Ea=(34.518,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad_NDe] for rate rule [R5radExo;Y_rad;XH_Rrad_NDe]
Euclidian distance = 1.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction28',
    reactants = ['O=[C]CC1[CH]C=CCC=C1(2246)'],
    products = ['O=CCC1C=CC=CC=C1(3068)'],
    transitionState = 'TS28',
    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 = 'reaction29',
    reactants = ['[CH2]C1C=CC(C=C1)C[C]=O(3095)'],
    products = ['O=[C]CC1[CH]C=CCC=C1(2246)'],
    transitionState = 'TS29',
    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 = 'reaction30',
    reactants = ['O=[C]CC1[CH]C=CCC=C1(2246)'],
    products = ['C=C([O])C1[CH]C=CCC=C1(2240)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(3.53e+06,'s^-1'), n=1.73, Ea=(245.601,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-HH)CJ;CJ;C]
Euclidian distance = 0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction31',
    reactants = ['O=[C]CC1[CH]C=CCC=C1(2246)'],
    products = ['O=C1CC2C=CCC1C=C2(2249)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(2e+12,'s^-1'), n=0, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_SSSDS;Y_rad_out;Cpri_rad_out_single] for rate rule [R6_SSSDS;Y_rad_out;Cpri_rad_out_H/NonDeC]
Euclidian distance = 2.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction32',
    reactants = ['[CH2]C1C=C[CH]CC=C1(604)', 'CO(28)'],
    products = ['O=[C]CC1[CH]C=CCC=C1(2246)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(1230.59,'m^3/(mol*s)'), n=1.0523, Ea=(25.6182,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [COm;C_rad/H2/Cs]
Euclidian distance = 0
family: R_Addition_COm"""),
)

reaction(
    label = 'reaction33',
    reactants = ['[CH2]C1C=C[CH]CC=C1(604)', '[C]=O(353)'],
    products = ['O=[C]CC1[CH]C=CCC=C1(2246)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(2.23625e+06,'m^3/(mol*s)'), n=0.36814, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H2/Cs;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -1.7 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction34',
    reactants = ['H(19)', 'O=[C]CC1C=CCC=CC=1(3096)'],
    products = ['O=[C]CC1[CH]C=CCC=C1(2246)'],
    transitionState = 'TS34',
    kinetics = Arrhenius(A=(9.09e+07,'cm^3/(mol*s)'), n=1.71, Ea=(12.1336,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 51 used for Cds-CdCs_Cds-CdH;HJ
Exact match found for rate rule [Cds-CdCs_Cds-CdH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction35',
    reactants = ['C7H8(11)', '[CH2][C]=O(360)'],
    products = ['O=[C]CC1[CH]C=CCC=C1(2246)'],
    transitionState = 'TS35',
    kinetics = Arrhenius(A=(0.00666416,'m^3/(mol*s)'), n=2.62825, Ea=(4.69677,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-CdH_Cds-CdH;CJ]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction36',
    reactants = ['O=[C]CC1[CH]C=CCC=C1(2246)'],
    products = ['O=[C]C[C]1C=CCC=CC1(3097)'],
    transitionState = 'TS36',
    kinetics = Arrhenius(A=(2.84983e+09,'s^-1'), n=1.0375, Ea=(146.909,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_S;C_rad_out_H/Cd;Cs_H_out_Cd]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction37',
    reactants = ['O=[C]CC1C=CCC=[C]C1(3098)'],
    products = ['O=[C]CC1[CH]C=CCC=C1(2246)'],
    transitionState = 'TS37',
    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 = 'reaction38',
    reactants = ['O=[C][CH]C1C=CCC=CC1(3099)'],
    products = ['O=[C]CC1[CH]C=CCC=C1(2246)'],
    transitionState = 'TS38',
    kinetics = Arrhenius(A=(1.29711e+07,'s^-1'), n=1.52333, Ea=(124.544,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS_Cs;Y_rad_out;Cs_H_out_H/Cd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction39',
    reactants = ['O=[C]CC1[C]=CCC=CC1(3100)'],
    products = ['O=[C]CC1[CH]C=CCC=C1(2246)'],
    transitionState = 'TS39',
    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 = 'reaction40',
    reactants = ['O=[C]CC1[CH]C=CCC=C1(2246)'],
    products = ['O=[C]CC1C=CC[C]=CC1(3101)'],
    transitionState = 'TS40',
    kinetics = Arrhenius(A=(3.96e+10,'s^-1'), n=0.83, Ea=(257.734,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 201 used for R3H_SD;C_rad_out_H/NonDeC;Cd_H_out_singleNd
Exact match found for rate rule [R3H_SD;C_rad_out_H/NonDeC;Cd_H_out_singleNd]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction41',
    reactants = ['O=[C]CC1C=[C]CC=CC1(3102)'],
    products = ['O=[C]CC1[CH]C=CCC=C1(2246)'],
    transitionState = 'TS41',
    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 = 'reaction42',
    reactants = ['O=[C]CC1[CH]C=CCC=C1(2246)'],
    products = ['O=[C]CC1[CH]C=CC=CC1(2245)'],
    transitionState = 'TS42',
    kinetics = Arrhenius(A=(285077,'s^-1'), n=1.88833, Ea=(191.836,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R4H;C_rad_out_H/NonDeC;Cs_H_out_H/Cd] + [R4H_SDS;C_rad_out_single;Cs_H_out_H/Cd] + [R4H_SDS;C_rad_out_H/NonDeC;Cs_H_out_1H] for rate rule [R4H_SDS;C_rad_out_H/NonDeC;Cs_H_out_H/Cd]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction43',
    reactants = ['O=CCC1[CH]C=[C]CC=C1(3103)'],
    products = ['O=[C]CC1[CH]C=CCC=C1(2246)'],
    transitionState = 'TS43',
    kinetics = Arrhenius(A=(8.44313e+09,'s^-1'), n=0.985167, Ea=(177.241,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_Cs;XH_out] for rate rule [R6HJ_2;Cd_rad_out_Cs;CO_H_out]
Euclidian distance = 2.2360679775
family: intra_H_migration"""),
)

reaction(
    label = 'reaction44',
    reactants = ['O=[C]CC1[CH]C=CCC=C1(2246)'],
    products = ['O=[C]CC1[CH]C2CC=CC12(3104)'],
    transitionState = 'TS44',
    kinetics = Arrhenius(A=(5.4227e+18,'s^-1'), n=-0.859165, Ea=(130.857,'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 = 'reaction45',
    reactants = ['O=[C]CC1[CH]C=CCC=C1(2246)'],
    products = ['O=C1CC2[CH][CH]C1CC=C2(3105)'],
    transitionState = 'TS45',
    kinetics = Arrhenius(A=(1.42658e+11,'s^-1'), n=0.0609759, Ea=(92.8718,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_cyclic;doublebond_intra_pri_HNd_Cs;radadd_intra] for rate rule [Rn2c7_gamma_short;doublebond_intra_pri_HNd_Cs;radadd_intra_CO]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction46',
    reactants = ['O=[C]CC1[CH]C=CCC=C1(2246)'],
    products = ['O=[C]CC1C2[CH]CC=CC21(3106)'],
    transitionState = 'TS46',
    kinetics = Arrhenius(A=(2.1e+12,'s^-1'), n=0.14, Ea=(73.1577,'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 = 'reaction47',
    reactants = ['[CH]=CCC=CC=CC[C]=O(3107)'],
    products = ['O=[C]CC1[CH]C=CCC=C1(2246)'],
    transitionState = 'TS47',
    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_Cs;radadd_intra] for rate rule [R7_linear;doublebond_intra_pri_HNd_Cs;radadd_intra_cdsingleH]
Euclidian distance = 2.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction48',
    reactants = ['O=[C]CC1[CH]C=CCC=C1(2246)'],
    products = ['O=CCC1C=CCC=CC=1(3108)'],
    transitionState = 'TS48',
    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 = 'reaction49',
    reactants = ['O=[C]CC1[CH]C=CCC=C1(2246)'],
    products = ['O=C=CC1C=CCC=CC1(3109)'],
    transitionState = 'TS49',
    kinetics = Arrhenius(A=(5.2748e+09,'s^-1'), n=0.37, Ea=(88.9686,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3;Y_rad_De;XH_Rrad] + [R3radExo;Y_rad;XH_Rrad] for rate rule [R3radExo;Y_rad_De;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction50',
    reactants = ['O=[C]C[CH]C1C=CCC=C1(3110)'],
    products = ['O=[C]CC1[CH]C=CCC=C1(2246)'],
    transitionState = 'TS50',
    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-CsH;C]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction51',
    reactants = ['O=[C]CC1[CH]C=CCC=C1(2246)'],
    products = ['O=C1CC2C=CCC=CC12(2252)'],
    transitionState = 'TS51',
    kinetics = Arrhenius(A=(1.8e+12,'s^-1'), n=-0.1525, Ea=(7.90776,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;C_rad_out_H/OneDe;Ypri_rad_out] + [R4_SSS;C_rad_out_single;Ypri_rad_out] for rate rule [R4_SSS;C_rad_out_H/OneDe;Ypri_rad_out]
Euclidian distance = 2.0
family: Birad_recombination"""),
)

network(
    label = '499',
    isomers = [
        'O=[C]CC1[CH]C=CCC=C1(2246)',
    ],
    reactants = [
        ('C7H8(11)', 'CH2CO(43)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '499',
    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,
)

