species(
    label = 'C=C([O])C1[CH]CCCCC1OO(2255)',
    structure = SMILES('C=C([O])C1[CH]CCCCC1OO'),
    E0 = (-71.5199,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3615,1310,387.5,850,1000,350,440,435,1725,2750,2790,2830,2870,2910,2950,2990,3030,3070,3110,3150,900,920,940,960,980,1000,1020,1040,1060,1080,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (170.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.63149,0.070571,0.000126533,-2.54408e-07,1.14674e-10,-8349.4,46.1651], Tmin=(100,'K'), Tmax=(914.502,'K')), NASAPolynomial(coeffs=[45.6281,0.00315043,8.64807e-06,-1.9173e-09,1.18834e-13,-22817.7,-209.457], Tmin=(914.502,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-71.5199,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(619.428,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(Cycloheptane) + radical(C=C(C)OJ) + radical(cycloheptane)"""),
)

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 = 'OOC1C=CCCCC1(259)',
    structure = SMILES('OOC1C=CCCCC1'),
    E0 = (-124.293,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2790,2830,2870,2910,2950,2990,3030,3070,3110,3150,900,920,940,960,980,1000,1020,1040,1060,1080,1100,3615,1310,387.5,850,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = 1,
    opticalIsomers = 1,
    molecularWeight = (128.169,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4468.79,'J/mol'), sigma=(7.53736,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=698.02 K, Pc=23.68 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.372801,0.0206158,0.000217263,-3.35136e-07,1.4146e-10,-14763.2,32.5035], Tmin=(100,'K'), Tmax=(913.852,'K')), NASAPolynomial(coeffs=[42.4349,-0.00964692,1.44126e-05,-2.93401e-09,1.83612e-13,-28874.9,-201.781], Tmin=(913.852,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-124.293,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(498.868,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptene)"""),
)

species(
    label = '[CH2]C1([O])C2CCCCC(OO)C21(3675)',
    structure = SMILES('[CH2]C1([O])C2CCCCC(OO)C21'),
    E0 = (90.2181,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (170.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.54722,0.0983516,-1.53634e-05,-4.53964e-08,2.2141e-11,11070.7,37.5879], Tmin=(100,'K'), Tmax=(1057.44,'K')), NASAPolynomial(coeffs=[23.8416,0.0528745,-2.25763e-05,4.36912e-09,-3.15054e-13,2874.45,-99.6829], Tmin=(1057.44,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(90.2181,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(619.428,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsCsOs) + group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + polycyclic(s2_3_7_ane) + radical(CJC(C)2O) + radical(CC(C)2OJ)"""),
)

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

species(
    label = 'C=C([O])C1=CCCCCC1OO(3718)',
    structure = SMILES('C=C([O])C1=CCCCCC1OO'),
    E0 = (-150.174,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3615,1310,387.5,850,1000,350,440,435,1725,2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = 2,
    opticalIsomers = 1,
    molecularWeight = (169.198,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.78376,0.0681178,0.000144418,-2.85452e-07,1.29229e-10,-17798.2,42.4192], Tmin=(100,'K'), Tmax=(910.252,'K')), NASAPolynomial(coeffs=[51.0187,-0.00859488,1.48786e-05,-3.11809e-09,2.00404e-13,-33845.6,-242.702], Tmin=(910.252,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-150.174,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(594.485,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH) + ring(Cycloheptene) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C=C([O])C1C=CCCCC1OO(3719)',
    structure = SMILES('C=C([O])C1C=CCCCC1OO'),
    E0 = (-129.009,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3615,1310,387.5,850,1000,350,440,435,1725,2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = 2,
    opticalIsomers = 1,
    molecularWeight = (169.198,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.62356,0.0703266,0.00012336,-2.52989e-07,1.15003e-10,-15263.8,41.9576], Tmin=(100,'K'), Tmax=(911.995,'K')), NASAPolynomial(coeffs=[46.5995,-0.00118013,1.07073e-05,-2.31889e-09,1.47194e-13,-29881.7,-218.168], Tmin=(911.995,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-129.009,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(594.485,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cycloheptene) + radical(C=C(C)OJ)"""),
)

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 = 'OOC1[CH][CH]CCCC1(365)',
    structure = SMILES('OOC1[CH][CH]CCCC1'),
    E0 = (133.399,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,2750,2790,2830,2870,2910,2950,2990,3030,3070,3110,3150,900,920,940,960,980,1000,1020,1040,1060,1080,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (128.169,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.113571,0.0375133,0.0001521,-2.5566e-07,1.10283e-10,16228.8,36.6232], Tmin=(100,'K'), Tmax=(914.695,'K')), NASAPolynomial(coeffs=[37.2426,4.92732e-05,8.71038e-06,-1.86634e-09,1.15238e-13,4211.41,-167.754], Tmin=(914.695,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(133.399,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(498.868,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + ring(Cycloheptane) + radical(CCJCOOH) + radical(cycloheptane)"""),
)

species(
    label = 'C=C([O])[C]1CCCCCC1OO(3720)',
    structure = SMILES('[CH2]C([O])=C1CCCCCC1OO'),
    E0 = (-100.782,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (170.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.8557,0.0715103,0.000136673,-2.75048e-07,1.24791e-10,-11856.9,45.9023], Tmin=(100,'K'), Tmax=(910.563,'K')), NASAPolynomial(coeffs=[49.5517,-0.00377804,1.2711e-05,-2.72615e-09,1.74685e-13,-27459.5,-231.561], Tmin=(910.563,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-100.782,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(619.428,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsOs) + ring(Cycloheptane) + radical(C=C(O)CJ) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C=C([O])C1C[CH]CCCC1OO(3721)',
    structure = SMILES('C=C([O])C1C[CH]CCCC1OO'),
    E0 = (-71.5199,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3615,1310,387.5,850,1000,350,440,435,1725,2750,2790,2830,2870,2910,2950,2990,3030,3070,3110,3150,900,920,940,960,980,1000,1020,1040,1060,1080,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (170.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.63149,0.070571,0.000126533,-2.54408e-07,1.14674e-10,-8349.4,46.1651], Tmin=(100,'K'), Tmax=(914.502,'K')), NASAPolynomial(coeffs=[45.6281,0.00315043,8.64807e-06,-1.9173e-09,1.18834e-13,-22817.7,-209.457], Tmin=(914.502,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-71.5199,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(619.428,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(Cycloheptane) + radical(cycloheptane) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C=C([O])C1CCCCC[C]1OO(3722)',
    structure = SMILES('C=C([O])C1CCCCC[C]1OO'),
    E0 = (-54.0496,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3615,1310,387.5,850,1000,350,440,435,1725,2750,2790,2830,2870,2910,2950,2990,3030,3070,3110,3150,900,920,940,960,980,1000,1020,1040,1060,1080,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (170.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.66498,0.0725618,0.00011961,-2.45974e-07,1.11375e-10,-6248.17,44.9253], Tmin=(100,'K'), Tmax=(914.354,'K')), NASAPolynomial(coeffs=[44.978,0.00458075,7.91534e-06,-1.78639e-09,1.1065e-13,-20465.7,-207.027], Tmin=(914.354,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-54.0496,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(619.428,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(Cycloheptane) + radical(C=C(C)OJ) + radical(C2CsJOOH)"""),
)

species(
    label = 'C=C([O])C1CC[CH]CCC1OO(3723)',
    structure = SMILES('C=C([O])C1CC[CH]CCC1OO'),
    E0 = (-71.5199,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2750,2790,2830,2870,2910,2950,2990,3030,3070,3110,3150,900,920,940,960,980,1000,1020,1040,1060,1080,1100,3615,1310,387.5,850,1000,350,440,435,1725,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (170.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.63149,0.070571,0.000126533,-2.54408e-07,1.14674e-10,-8349.4,46.1651], Tmin=(100,'K'), Tmax=(914.502,'K')), NASAPolynomial(coeffs=[45.6281,0.00315043,8.64807e-06,-1.9173e-09,1.18834e-13,-22817.7,-209.457], Tmin=(914.502,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-71.5199,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(619.428,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(Cycloheptane) + radical(C=C(C)OJ) + radical(cycloheptane)"""),
)

species(
    label = 'C=C(O)[C]1[CH]CCCCC1OO(3724)',
    structure = SMILES('[CH2]C(O)=C1[CH]CCCCC1OO'),
    E0 = (-97.474,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (170.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.01989,0.070204,0.000153404,-3.01103e-07,1.36079e-10,-11448.5,43.8844], Tmin=(100,'K'), Tmax=(910.577,'K')), NASAPolynomial(coeffs=[53.3586,-0.00966605,1.5809e-05,-3.29891e-09,2.11693e-13,-28307.8,-255.294], Tmin=(910.577,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-97.474,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(615.271,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsOs) + ring(Cycloheptane) + radical(C=C(O)CJ) + radical(Allyl_S)"""),
)

species(
    label = '[CH]=C(O)C1[CH]CCCCC1OO(3725)',
    structure = SMILES('[CH]=C(O)C1[CH]CCCCC1OO'),
    E0 = (37.7714,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,2750,2790,2830,2870,2910,2950,2990,3030,3070,3110,3150,900,920,940,960,980,1000,1020,1040,1060,1080,1100,3615,1310,387.5,850,1000,350,440,435,1725,3615,1277.5,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (170.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.06682,0.0779972,0.000117734,-2.54751e-07,1.17167e-10,4813.08,46.6305], Tmin=(100,'K'), Tmax=(912.428,'K')), NASAPolynomial(coeffs=[49.6195,-0.00306272,1.17508e-05,-2.51083e-09,1.59384e-13,-10676.7,-231.185], Tmin=(912.428,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(37.7714,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(615.271,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(Cycloheptane) + radical(cycloheptane) + radical(Cds_P)"""),
)

species(
    label = 'C=C(O)C1[CH]CCCC[C]1OO(3726)',
    structure = SMILES('C=C(O)C1[CH]CCCC[C]1OO'),
    E0 = (-22.4256,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,3615,1310,387.5,850,1000,350,440,435,1725,3615,1277.5,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (170.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.85588,0.0769969,0.000109309,-2.37283e-07,1.0868e-10,-2438.04,46.4568], Tmin=(100,'K'), Tmax=(914.874,'K')), NASAPolynomial(coeffs=[46.0324,0.00309723,8.34787e-06,-1.8517e-09,1.14721e-13,-16870.1,-211.302], Tmin=(914.874,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-22.4256,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(615.271,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(Cycloheptane) + radical(cycloheptane) + radical(C2CsJOOH)"""),
)

species(
    label = 'C=C([O])C1CCCC[CH]C1OO(3727)',
    structure = SMILES('C=C([O])C1CCCC[CH]C1OO'),
    E0 = (-40.5338,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3615,1310,387.5,850,1000,350,440,435,1725,2750,2790,2830,2870,2910,2950,2990,3030,3070,3110,3150,900,920,940,960,980,1000,1020,1040,1060,1080,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (170.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.77664,0.0720662,0.00012876,-2.61579e-07,1.18508e-10,-4615.76,46.6443], Tmin=(100,'K'), Tmax=(912.868,'K')), NASAPolynomial(coeffs=[47.5505,2.16873e-06,1.04291e-05,-2.26846e-09,1.42986e-13,-19624.8,-219.715], Tmin=(912.868,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-40.5338,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(619.428,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(Cycloheptane) + radical(CCJCOOH) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C=C([O])C1CCC[CH]CC1OO(3728)',
    structure = SMILES('C=C([O])C1CCC[CH]CC1OO'),
    E0 = (-71.5199,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2750,2790,2830,2870,2910,2950,2990,3030,3070,3110,3150,900,920,940,960,980,1000,1020,1040,1060,1080,1100,3615,1310,387.5,850,1000,350,440,435,1725,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (170.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.63149,0.070571,0.000126533,-2.54408e-07,1.14674e-10,-8349.4,46.1651], Tmin=(100,'K'), Tmax=(914.502,'K')), NASAPolynomial(coeffs=[45.6281,0.00315043,8.64807e-06,-1.9173e-09,1.18834e-13,-22817.7,-209.457], Tmin=(914.502,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-71.5199,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(619.428,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(Cycloheptane) + radical(C=C(C)OJ) + radical(cycloheptane)"""),
)

species(
    label = '[CH]=C([O])C1CCCCCC1OO(3729)',
    structure = SMILES('[CH]=C([O])C1CCCCCC1OO'),
    E0 = (6.1474,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2786.36,2822.73,2859.09,2895.45,2931.82,2968.18,3004.55,3040.91,3077.27,3113.64,3150,900,918.182,936.364,954.545,972.727,990.909,1009.09,1027.27,1045.45,1063.64,1081.82,1100,3120,650,792.5,1650,3615,1310,387.5,850,1000,350,440,435,1725,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (170.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.8763,0.0735668,0.000128018,-2.6342e-07,1.19852e-10,1002.96,45.1004], Tmin=(100,'K'), Tmax=(911.971,'K')), NASAPolynomial(coeffs=[48.5667,-0.001582,1.13199e-05,-2.44591e-09,1.55345e-13,-14273,-226.919], Tmin=(911.971,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(6.1474,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(619.428,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(Cycloheptane) + radical(C=C(C)OJ) + radical(Cds_P)"""),
)

species(
    label = 'C=C(O)C1[CH]CCC[CH]C1OO(3730)',
    structure = SMILES('C=C(O)C1[CH]CCC[CH]C1OO'),
    E0 = (-8.90978,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,3615,1310,387.5,850,1000,350,440,435,1725,3615,1277.5,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (170.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.96716,0.0764965,0.000118476,-2.52911e-07,1.15823e-10,-805.64,48.1744], Tmin=(100,'K'), Tmax=(913.336,'K')), NASAPolynomial(coeffs=[48.6036,-0.00147889,1.08602e-05,-2.33342e-09,1.47029e-13,-16028.6,-223.982], Tmin=(913.336,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-8.90978,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(615.271,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(Cycloheptane) + radical(CCJCOOH) + radical(cycloheptane)"""),
)

species(
    label = 'C=C(O)C1[CH][CH]CCCC1OO(3731)',
    structure = SMILES('C=C(O)C1[CH][CH]CCCC1OO'),
    E0 = (-39.8959,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,3615,1310,387.5,850,1000,350,440,435,1725,3615,1277.5,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (170.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.8224,0.0750062,0.000116231,-2.45717e-07,1.11979e-10,-4539.26,47.6966], Tmin=(100,'K'), Tmax=(915.01,'K')), NASAPolynomial(coeffs=[46.6826,0.00166681,9.08066e-06,-1.98263e-09,1.22907e-13,-19222.2,-213.732], Tmin=(915.01,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-39.8959,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(615.271,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(Cycloheptane) + radical(cycloheptane) + radical(cycloheptane)"""),
)

species(
    label = 'C=C([O])C1CCCCCC1O[O](3732)',
    structure = SMILES('C=C([O])C1CCCCCC1O[O]'),
    E0 = (-88.9441,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (170.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.5188,0.0662167,0.000140806,-2.72604e-07,1.22501e-10,-10447.2,44.1732], Tmin=(100,'K'), Tmax=(909.866,'K')), NASAPolynomial(coeffs=[46.5272,-4.52191e-05,1.10643e-05,-2.43717e-09,1.56371e-13,-25190.6,-216.057], Tmin=(909.866,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-88.9441,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(623.585,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(Cycloheptane) + radical(C=C(C)OJ) + radical(ROOJ)"""),
)

species(
    label = 'C=C(O)C1[CH]CCCCC1O[O](3733)',
    structure = SMILES('C=C(O)C1[CH]CCCCC1O[O]'),
    E0 = (-57.32,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2750,2790,2830,2870,2910,2950,2990,3030,3070,3110,3150,900,920,940,960,980,1000,1020,1040,1060,1080,1100,492.5,1135,1000,350,440,435,1725,3615,1277.5,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (170.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.70976,0.0706527,0.0001305,-2.63903e-07,1.19801e-10,-6637.06,45.7049], Tmin=(100,'K'), Tmax=(910.335,'K')), NASAPolynomial(coeffs=[47.5809,-0.00152732,1.1496e-05,-2.50229e-09,1.60428e-13,-21594.6,-220.327], Tmin=(910.335,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-57.32,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(619.428,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(Cycloheptane) + radical(cycloheptane) + radical(ROOJ)"""),
)

species(
    label = 'C=C(O)C1[CH]CC[CH]CC1OO(3734)',
    structure = SMILES('C=C(O)C1[CH]CC[CH]CC1OO'),
    E0 = (-39.8959,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,3615,1310,387.5,850,1000,350,440,435,1725,3615,1277.5,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (170.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.8224,0.0750062,0.000116231,-2.45717e-07,1.11979e-10,-4539.26,47.6966], Tmin=(100,'K'), Tmax=(915.01,'K')), NASAPolynomial(coeffs=[46.6826,0.00166681,9.08066e-06,-1.98263e-09,1.22907e-13,-19222.2,-213.732], Tmin=(915.01,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-39.8959,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(615.271,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(Cycloheptane) + radical(cycloheptane) + radical(cycloheptane)"""),
)

species(
    label = 'C=C(O)C1[CH]C[CH]CCC1OO(3735)',
    structure = SMILES('C=C(O)C1[CH]C[CH]CCC1OO'),
    E0 = (-39.8959,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,3615,1310,387.5,850,1000,350,440,435,1725,3615,1277.5,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (170.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.8224,0.0750062,0.000116231,-2.45717e-07,1.11979e-10,-4539.26,47.6966], Tmin=(100,'K'), Tmax=(915.01,'K')), NASAPolynomial(coeffs=[46.6826,0.00166681,9.08066e-06,-1.98263e-09,1.22907e-13,-19222.2,-213.732], Tmin=(915.01,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-39.8959,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(615.271,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(Cycloheptane) + radical(cycloheptane) + radical(cycloheptane)"""),
)

species(
    label = 'OOC1CCCC[CH]C1[C]1CO1(3736)',
    structure = SMILES('OOC1CCCC[CH]C1[C]1CO1'),
    E0 = (73.58,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (170.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.44805,0.0712746,0.000118577,-2.45123e-07,1.129e-10,9091.55,43.9573], Tmin=(100,'K'), Tmax=(896.942,'K')), NASAPolynomial(coeffs=[42.2684,0.00640766,9.49963e-06,-2.34613e-09,1.61064e-13,-3983.62,-191.366], Tmin=(896.942,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(73.58,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(619.428,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + ring(Ethylene_oxide) + ring(Cycloheptane) + radical(cycloheptane) + radical(C2CsJO)"""),
)

species(
    label = '[O][C]1CC2CCCCC(OO)C12(3737)',
    structure = SMILES('[O][C]1CC2CCCCC(OO)C12'),
    E0 = (-57.9821,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (170.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.41703,0.143172,-0.00013812,7.06414e-08,-1.48115e-11,-6744.25,9.32585], Tmin=(100,'K'), Tmax=(1133.19,'K')), NASAPolynomial(coeffs=[21.4081,0.0590735,-2.67995e-05,5.1511e-09,-3.63421e-13,-12144,-108.596], Tmin=(1133.19,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-57.9821,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(623.585,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + polycyclic(PolycyclicRing) + radical(C2CsJOH) + radical(CC(C)OJ)"""),
)

species(
    label = '[CH2]CCC(OO)C(C=C)C(=C)[O](3738)',
    structure = SMILES('[CH2]CCC(OO)C(C=C)C(=C)[O]'),
    E0 = (11.3665,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3010,987.5,1337.5,450,1655,3615,1310,387.5,850,1000,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,350,440,435,1725,3000,3100,440,815,1455,1000,200,800,1000,1200,1400,1600],'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),
        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 = (170.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.22444,0.141686,-0.000151085,8.85055e-08,-2.12906e-11,1587.28,47.9688], Tmin=(100,'K'), Tmax=(997.309,'K')), NASAPolynomial(coeffs=[18.4952,0.0585846,-2.60967e-05,4.95579e-09,-3.46959e-13,-2545.53,-51.936], Tmin=(997.309,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(11.3665,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(598.642,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(RCCJ) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C=C([O])C=CCCCC[CH]OO(3739)',
    structure = SMILES('C=C([O])C=CCCCC[CH]OO'),
    E0 = (-11.9187,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2995,3025,975,1000,1300,1375,400,500,1630,1680,2950,3100,1380,975,1025,1650,3615,1310,387.5,850,1000,350,440,435,1725,2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,200,800,960,1120,1280,1440,1600],'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),
        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 = (170.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.3363,0.143299,-0.0001529,8.92181e-08,-2.12981e-11,-1208.53,46.5651], Tmin=(100,'K'), Tmax=(1006.76,'K')), NASAPolynomial(coeffs=[19.1993,0.0577345,-2.54154e-05,4.7986e-09,-3.34906e-13,-5544.76,-57.4768], Tmin=(1006.76,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-11.9187,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(598.642,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(CCsJOOH)"""),
)

species(
    label = 'C=C(O)C1=CCCCCC1OO(3740)',
    structure = SMILES('C=C(O)C1=CCCCCC1OO'),
    E0 = (-287.979,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (170.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.14702,0.0720465,0.000152159,-3.02973e-07,1.37522e-10,-34355.4,42.2224], Tmin=(100,'K'), Tmax=(910.23,'K')), NASAPolynomial(coeffs=[54.7527,-0.0119466,1.69311e-05,-3.50906e-09,2.25775e-13,-51592.7,-264.72], Tmin=(910.23,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-287.979,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(615.271,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsHH) + ring(Cycloheptene)"""),
)

species(
    label = 'C=C(O)C1C=CCCCC1OO(3741)',
    structure = SMILES('C=C(O)C1C=CCCCC1OO'),
    E0 = (-266.813,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (170.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.98657,0.0742522,0.000131113,-2.70527e-07,1.23304e-10,-31821,41.7599], Tmin=(100,'K'), Tmax=(911.837,'K')), NASAPolynomial(coeffs=[50.3327,-0.0045305,1.2759e-05,-2.70967e-09,1.7255e-13,-47628.5,-240.182], Tmin=(911.837,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-266.813,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(615.271,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cycloheptene)"""),
)

species(
    label = 'OH(21)',
    structure = SMILES('[OH]'),
    E0 = (28.372,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3287.46],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (17.0073,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(665.16,'J/mol'), sigma=(2.75,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.4858,0.00133397,-4.70043e-06,5.64379e-09,-2.06318e-12,3411.96,1.99788], Tmin=(100,'K'), Tmax=(1005.25,'K')), NASAPolynomial(coeffs=[2.88225,0.00103869,-2.35652e-07,1.40229e-11,6.34581e-16,3669.56,5.59053], Tmin=(1005.25,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(28.372,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""OH""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'C=C([O])C1C2CCCCC1O2(3742)',
    structure = SMILES('C=C([O])C1C2CCCCC1O2'),
    E0 = (-284.749,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (153.198,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.4131,0.12418,-0.000106458,4.61061e-08,-7.91595e-12,-34002.5,7.64908], Tmin=(100,'K'), Tmax=(1403.29,'K')), NASAPolynomial(coeffs=[27.576,0.0386978,-1.50843e-05,2.69701e-09,-1.82508e-13,-42419.2,-147.192], Tmin=(1403.29,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-284.749,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(577.856,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + polycyclic(PolycyclicRing) + radical(C=C(C)OJ)"""),
)

species(
    label = 'C=C1OOC2CCCC[CH]C12(3743)',
    structure = SMILES('C=C1OOC2CCCC[CH]C12'),
    E0 = (68.9166,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (153.198,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.344134,0.0809758,-1.99674e-05,-1.74407e-08,8.17909e-12,8456.92,37.0432], Tmin=(100,'K'), Tmax=(1226.08,'K')), NASAPolynomial(coeffs=[16.4945,0.0554608,-2.47446e-05,4.72724e-09,-3.31412e-13,2116.51,-56.6433], Tmin=(1226.08,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(68.9166,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(582.013,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + polycyclic(s2_5_7) + radical(cycloheptane)"""),
)

species(
    label = 'C=C([O])[CH]C1CCCCC1OO(3702)',
    structure = SMILES('[CH2]C([O])=CC1CCCCC1OO'),
    E0 = (-124.446,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (170.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.83899,0.106856,-3.86412e-05,-2.37958e-08,1.54634e-11,-14738.7,41.0914], Tmin=(100,'K'), Tmax=(1057.67,'K')), NASAPolynomial(coeffs=[24.3657,0.0511657,-2.12285e-05,4.03607e-09,-2.87969e-13,-22710.1,-98.2792], Tmin=(1057.67,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-124.446,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(615.271,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + ring(Cyclohexane) + radical(C=C(C)OJ) + radical(C=C(O)CJ)"""),
)

species(
    label = 'C=C([O])C1[CH]C(CCCC1)OO(2254)',
    structure = SMILES('C=C([O])C1[CH]C(CCCC1)OO'),
    E0 = (-40.5338,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3615,1310,387.5,850,1000,350,440,435,1725,2750,2790,2830,2870,2910,2950,2990,3030,3070,3110,3150,900,920,940,960,980,1000,1020,1040,1060,1080,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (170.206,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(5232.53,'J/mol'), sigma=(8.76378,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=817.31 K, Pc=17.64 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.77648,0.0720641,0.000128767,-2.6159e-07,1.18513e-10,-4615.76,46.6437], Tmin=(100,'K'), Tmax=(912.862,'K')), NASAPolynomial(coeffs=[47.55,2.98398e-06,1.04286e-05,-2.26834e-09,1.42976e-13,-19624.6,-219.712], Tmin=(912.862,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-40.5338,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(619.428,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(Cycloheptane) + radical(C=C(C)OJ) + radical(CCJCOOH)"""),
)

species(
    label = '[CH2]C1CCCC(OO)C1C(=C)[O](3744)',
    structure = SMILES('[CH2]C1CCCC(OO)C1C(=C)[O]'),
    E0 = (-75.0765,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,3000,3100,440,815,1455,1000,3615,1310,387.5,850,1000,350,440,435,1725,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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 = (170.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.76274,0.104621,-3.11599e-05,-3.28215e-08,1.9137e-11,-8802.97,41.3727], Tmin=(100,'K'), Tmax=(1033.81,'K')), NASAPolynomial(coeffs=[24.24,0.0506117,-2.04098e-05,3.84798e-09,-2.74475e-13,-16669.6,-96.9843], Tmin=(1033.81,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-75.0765,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(615.271,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(Cyclohexane) + radical(C=C(C)OJ) + radical(Isobutyl)"""),
)

species(
    label = 'C=C1OC2CCCCC(OO)C12(3645)',
    structure = SMILES('C=C1OC2CCCCC(OO)C12'),
    E0 = (-353.112,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (170.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.31996,0.141307,-0.000116538,4.13255e-08,-3.80741e-12,-42189.2,9.75809], Tmin=(100,'K'), Tmax=(1098.16,'K')), NASAPolynomial(coeffs=[31.6482,0.0410261,-1.65653e-05,3.09771e-09,-2.18621e-13,-51502.8,-169.655], Tmin=(1098.16,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-353.112,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(623.585,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + polycyclic(PolycyclicRing)"""),
)

species(
    label = 'C=C([O])C1C([O])CCCCC1O(3745)',
    structure = SMILES('C=C([O])C1C([O])CCCCC1O'),
    E0 = (-254.563,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (170.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.6573,0.066276,0.000148744,-2.8742e-07,1.29485e-10,-30358.8,44.623], Tmin=(100,'K'), Tmax=(908.586,'K')), NASAPolynomial(coeffs=[49.3191,-0.00506116,1.37869e-05,-2.95955e-09,1.91535e-13,-45940.8,-231.194], Tmin=(908.586,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-254.563,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(623.585,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsOs) + group(Cds-CdsHH) + ring(Cycloheptane) + radical(C=C(C)OJ) + radical(CC(C)OJ)"""),
)

species(
    label = 'O(20)',
    structure = SMILES('[O]'),
    E0 = (243.005,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (15.9994,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(665.16,'J/mol'), sigma=(2.75,'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-24,29226.7,5.11107], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,29226.7,5.11107], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(243.005,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""O""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'C=[C]C1[CH]CCCCC1OO(3746)',
    structure = SMILES('C=[C]C1[CH]CCCCC1OO'),
    E0 = (243.076,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2790,2830,2870,2910,2950,2990,3030,3070,3110,3150,900,920,940,960,980,1000,1020,1040,1060,1080,1100,1685,370,3615,1310,387.5,850,1000,2950,3100,1380,975,1025,1650,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (154.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.02017,0.0603164,0.000132095,-2.47221e-07,1.08958e-10,29462.6,42.8853], Tmin=(100,'K'), Tmax=(918.643,'K')), NASAPolynomial(coeffs=[40.9645,0.00761809,5.68859e-06,-1.30684e-09,7.59543e-14,16258.7,-185.986], Tmin=(918.643,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(243.076,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(594.485,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cycloheptane) + radical(Cds_S) + radical(cycloheptane)"""),
)

species(
    label = 'CC(=O)[C]1[CH]CCCCC1OO(3747)',
    structure = SMILES('CC([O])=C1[CH]CCCCC1OO'),
    E0 = (-118.586,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (170.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.60765,0.0656009,0.0001492,-2.8294e-07,1.2587e-10,-14006.9,43.2146], Tmin=(100,'K'), Tmax=(915.444,'K')), NASAPolynomial(coeffs=[47.9592,-0.000376833,1.05369e-05,-2.2509e-09,1.39001e-13,-29392.5,-226.005], Tmin=(915.444,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-118.586,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(619.428,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsOs) + ring(Cycloheptane) + radical(C=C(C)OJ) + radical(Allyl_S)"""),
)

species(
    label = 'CC(=O)C1[CH]CCCC[C]1OO(3748)',
    structure = SMILES('CC(=O)C1[CH]CCCC[C]1OO'),
    E0 = (-16.8546,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,3615,1310,387.5,850,1000,375,552.5,462.5,1710,2750,2800,2850,1350,1500,750,1050,1375,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (170.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.44628,0.0736028,9.93099e-05,-2.11445e-07,9.53301e-11,-1788.2,46.0895], Tmin=(100,'K'), Tmax=(921.969,'K')), NASAPolynomial(coeffs=[39.9351,0.0136356,2.34243e-06,-6.6549e-10,3.30621e-14,-14500.5,-177.749], Tmin=(921.969,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-16.8546,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(615.271,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + ring(Cycloheptane) + radical(CCJCC=O) + radical(C2CsJOOH)"""),
)

species(
    label = 'CC(=O)C1[CH]CCC[CH]C1OO(3749)',
    structure = SMILES('CC(=O)C1[CH]CCC[CH]C1OO'),
    E0 = (-3.33878,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,3615,1310,387.5,850,1000,375,552.5,462.5,1710,2750,2800,2850,1350,1500,750,1050,1375,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (170.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.55715,0.0730986,0.000108484,-2.2707e-07,1.02465e-10,-155.818,47.8055], Tmin=(100,'K'), Tmax=(919.756,'K')), NASAPolynomial(coeffs=[42.4997,0.00907052,4.84842e-06,-1.14572e-09,6.52469e-14,-13656.2,-190.393], Tmin=(919.756,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-3.33878,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(615.271,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + ring(Cycloheptane) + radical(CCJCOOH) + radical(CCJCC=O)"""),
)

species(
    label = 'CC(=O)C1[CH][CH]CCCC1OO(3750)',
    structure = SMILES('CC(=O)C1[CH][CH]CCCC1OO'),
    E0 = (-34.3249,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,3615,1310,387.5,850,1000,375,552.5,462.5,1710,2750,2800,2850,1350,1500,750,1050,1375,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (170.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.41261,0.0716097,0.000106242,-2.19892e-07,9.8636e-11,-3889.43,47.3286], Tmin=(100,'K'), Tmax=(921.928,'K')), NASAPolynomial(coeffs=[40.5849,0.0122059,3.07481e-06,-7.96316e-10,4.12394e-14,-16852.4,-180.177], Tmin=(921.928,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-34.3249,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(615.271,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + ring(Cycloheptane) + radical(CCJCC=O) + radical(cycloheptane)"""),
)

species(
    label = 'CC(=O)C1[CH]CCCCC1O[O](3751)',
    structure = SMILES('CC(=O)C1[CH]CCCCC1O[O]'),
    E0 = (-51.749,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2790,2830,2870,2910,2950,2990,3030,3070,3110,3150,900,920,940,960,980,1000,1020,1040,1060,1080,1100,492.5,1135,1000,375,552.5,462.5,1710,2750,2800,2850,1350,1500,750,1050,1375,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (170.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.29858,0.0672425,0.000120543,-2.38087e-07,1.06442e-10,-5987.28,45.3318], Tmin=(100,'K'), Tmax=(916.253,'K')), NASAPolynomial(coeffs=[41.4649,0.00904267,5.47241e-06,-1.3118e-09,7.84139e-14,-19217.2,-186.669], Tmin=(916.253,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-51.749,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(619.428,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + ring(Cycloheptane) + radical(CCJCC=O) + radical(ROOJ)"""),
)

species(
    label = 'CC(=O)C1[CH]CC[CH]CC1OO(3752)',
    structure = SMILES('CC(=O)C1[CH]CC[CH]CC1OO'),
    E0 = (-34.3249,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,3615,1310,387.5,850,1000,375,552.5,462.5,1710,2750,2800,2850,1350,1500,750,1050,1375,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (170.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.41261,0.0716097,0.000106242,-2.19892e-07,9.8636e-11,-3889.43,47.3286], Tmin=(100,'K'), Tmax=(921.928,'K')), NASAPolynomial(coeffs=[40.5849,0.0122059,3.07481e-06,-7.96316e-10,4.12394e-14,-16852.4,-180.177], Tmin=(921.928,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-34.3249,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(615.271,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + ring(Cycloheptane) + radical(cycloheptane) + radical(CCJCC=O)"""),
)

species(
    label = 'CC(=O)C1[CH]C[CH]CCC1OO(3753)',
    structure = SMILES('CC(=O)C1[CH]C[CH]CCC1OO'),
    E0 = (-34.3249,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,375,552.5,462.5,1710,2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (170.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.41261,0.0716097,0.000106242,-2.19892e-07,9.8636e-11,-3889.43,47.3286], Tmin=(100,'K'), Tmax=(921.928,'K')), NASAPolynomial(coeffs=[40.5849,0.0122059,3.07481e-06,-7.96316e-10,4.12394e-14,-16852.4,-180.177], Tmin=(921.928,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-34.3249,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(615.271,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + ring(Cycloheptane) + radical(CCJCC=O) + radical(cycloheptane)"""),
)

species(
    label = '[CH2][C]1OC2CCCCC(OO)C12(3754)',
    structure = SMILES('[CH2][C]1OC2CCCCC(OO)C12'),
    E0 = (-46.5996,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (170.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.93142,0.163407,-0.000204592,1.43717e-07,-4.15044e-11,-5364.76,10.2748], Tmin=(100,'K'), Tmax=(837.183,'K')), NASAPolynomial(coeffs=[17.2463,0.0670042,-3.18718e-05,6.18291e-09,-4.35902e-13,-8743.41,-83.4862], Tmin=(837.183,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-46.5996,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(619.428,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + polycyclic(PolycyclicRing) + radical(CJC(C)OC) + radical(C2CsJOCs)"""),
)

species(
    label = 'CC(=O)C1=CCCCCC1OO(3755)',
    structure = SMILES('CC(=O)C1=CCCCCC1OO'),
    E0 = (-300.254,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (170.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.12598,0.0588641,0.000148994,-2.65855e-07,1.14669e-10,-35877.8,43.4787], Tmin=(100,'K'), Tmax=(928.352,'K')), NASAPolynomial(coeffs=[42.23,0.0104769,3.52045e-06,-7.7578e-10,3.2774e-14,-49892.6,-194.592], Tmin=(928.352,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-300.254,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(615.271,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)HHH) + group(Cd-CdCs(CO)) + group(Cds-CdsCsH) + group(Cds-O2d(Cds-Cds)Cs) + ring(Cycloheptene)"""),
)

species(
    label = 'CC(=O)C1C=CCCCC1OO(3756)',
    structure = SMILES('CC(=O)C1C=CCCCC1OO'),
    E0 = (-292.302,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (170.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.40621,0.0685298,0.000121383,-2.39647e-07,1.06657e-10,-34914.4,42.3478], Tmin=(100,'K'), Tmax=(920.722,'K')), NASAPolynomial(coeffs=[42.2165,0.00959378,4.66454e-06,-1.10092e-09,6.11456e-14,-48482.1,-194.56], Tmin=(920.722,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-292.302,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(615.271,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptene)"""),
)

species(
    label = 'O=C1COC2CCCC[CH]C12(3757)',
    structure = SMILES('O=C1COC2CCCC[CH]C12'),
    E0 = (-174.439,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (153.198,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.484008,0.0835581,-2.56047e-05,-1.42339e-08,7.78812e-12,-20806.5,36.3405], Tmin=(100,'K'), Tmax=(1192.52,'K')), NASAPolynomial(coeffs=[17.0282,0.0532347,-2.32063e-05,4.40756e-09,-3.08984e-13,-27003.7,-59.7007], Tmin=(1192.52,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-174.439,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(582.013,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs) + polycyclic(s2_5_7) + radical(CCJCC=O)"""),
)

species(
    label = 'O=[C]CC1[CH]CCCCC1OO(2259)',
    structure = SMILES('O=[C]CC1[CH]CCCCC1OO'),
    E0 = (-46.4568,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2790,2830,2870,2910,2950,2990,3030,3070,3110,3150,900,920,940,960,980,1000,1020,1040,1060,1080,1100,1855,455,950,3615,1310,387.5,850,1000,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (170.206,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(5025.23,'J/mol'), sigma=(8.48839,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=784.93 K, Pc=18.64 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.60904,0.0781323,8.75992e-05,-2.00872e-07,9.20767e-11,-5343.49,46.867], Tmin=(100,'K'), Tmax=(920.255,'K')), NASAPolynomial(coeffs=[40.4663,0.0126942,2.82448e-06,-7.73324e-10,4.16495e-14,-18060.6,-179.646], Tmin=(920.255,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-46.4568,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(615.271,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsH) + ring(Cycloheptane) + radical(cycloheptane) + radical(CCCJ=O)"""),
)

species(
    label = 'O=C1CC2CCCCC(OO)C12(2261)',
    structure = SMILES('O=C1CC2CCCCC(OO)C12'),
    E0 = (-404.746,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (170.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.95043,0.13881,-0.000136312,7.43991e-08,-1.71192e-11,-48472,6.68354], Tmin=(100,'K'), Tmax=(1022.7,'K')), NASAPolynomial(coeffs=[16.2985,0.0674335,-3.16238e-05,6.15542e-09,-4.36877e-13,-52204.6,-81.7667], Tmin=(1022.7,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-404.746,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(623.585,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsCs) + polycyclic(PolycyclicRing)"""),
)

species(
    label = '[CH2]C1=C[CH]CCCCC(OO)O1(3758)',
    structure = SMILES('[CH2]C1=C[CH]CCCCC(OO)O1'),
    E0 = (-63.7967,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,3615,1310,387.5,850,1000,2750,2790,2830,2870,2910,2950,2990,3030,3070,3110,3150,900,920,940,960,980,1000,1020,1040,1060,1080,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (170.206,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.0303,0.140618,-0.000127192,5.78422e-08,-1.04282e-11,-7408.28,29.6406], Tmin=(100,'K'), Tmax=(1337.14,'K')), NASAPolynomial(coeffs=[29.5812,0.0430611,-1.77514e-05,3.27732e-09,-2.26347e-13,-16129.4,-137.165], Tmin=(1337.14,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-63.7967,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(619.428,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + ring(Cyclononane) + radical(C=C(O)CJ) + radical(Allyl_S)"""),
)

species(
    label = 'CH2(T)(33)',
    structure = SMILES('[CH2]'),
    E0 = (381.08,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([971.045,2816.03,3444.23],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (14.0266,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.71758,0.00127391,2.17347e-06,-3.48858e-09,1.65209e-12,45872.4,1.75298], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.14632,0.00303671,-9.96474e-07,1.50484e-10,-8.57336e-15,46041.3,4.72342], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(381.08,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2(T)""", comment="""Thermo library: FFCM1(-)"""),
)

species(
    label = 'O=[C]C1[CH]CCCCC1OO(3759)',
    structure = SMILES('O=[C]C1[CH]CCCCC1OO'),
    E0 = (9.80568,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1855,455,950,3615,1310,387.5,850,1000,2750,2790,2830,2870,2910,2950,2990,3030,3070,3110,3150,900,920,940,960,980,1000,1020,1040,1060,1080,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (156.179,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.807135,0.053704,0.000141724,-2.60352e-07,1.15081e-10,1400.96,42.3744], Tmin=(100,'K'), Tmax=(914.574,'K')), NASAPolynomial(coeffs=[42.9446,-0.00187786,1.02045e-05,-2.16329e-09,1.34627e-13,-12280.2,-195.839], Tmin=(914.574,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(9.80568,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(544.598,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-O2d)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cds-OdCsH) + ring(Cycloheptane) + radical(CCJCC=O) + radical(CC(C)CJ=O)"""),
)

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 = (-71.5199,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (93.0703,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (72.7475,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (88.5157,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (52.2909,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (115.919,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (56.399,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (87.4721,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (96.9924,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (76.8031,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (85.5904,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (229.9,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (66.589,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (6.20151,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (-24.7846,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (50.456,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (20.1272,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (-13.0137,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (-44.6377,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (-0.164273,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (20.8976,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (20.8976,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (293.584,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (159.696,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (53.7211,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (38.5625,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (84.4322,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (-8.11978,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (-46.5467,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (4.33597,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (105.208,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (88.4152,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (119.401,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (84.8586,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (-63.2356,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS36',
    E0 = (39.7741,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS37',
    E0 = (486.08,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS38',
    E0 = (45.5388,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS39',
    E0 = (70.4515,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS40',
    E0 = (25.6982,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS41',
    E0 = (-7.44272,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS42',
    E0 = (41.7634,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS43',
    E0 = (26.4686,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS44',
    E0 = (26.4686,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS45',
    E0 = (53.8277,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS46',
    E0 = (-8.11978,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS47',
    E0 = (-46.5467,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS48',
    E0 = (-9.59673,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS49',
    E0 = (199.144,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS50',
    E0 = (-63.2356,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS51',
    E0 = (250.003,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS52',
    E0 = (390.885,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    products = ['CH2CO(43)', 'OOC1C=CCCCC1(259)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ]
Euclidian distance = 0
family: 1,4_Linear_birad_scission"""),
)

reaction(
    label = 'reaction2',
    reactants = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    products = ['[CH2]C1([O])C2CCCCC(OO)C21(3675)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(6.73316e+11,'s^-1'), n=0.231216, Ea=(164.59,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R4_S_D;doublebond_intra_2H;radadd_intra_csHNd]
Euclidian distance = 0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(19)', 'C=C([O])C1=CCCCCC1OO(3718)'],
    products = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(1.11e+08,'cm^3/(mol*s)'), n=1.64, Ea=(11.1294,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2594 used for Cds-CdCs_Cds-CsH;HJ
Exact match found for rate rule [Cds-CdCs_Cds-CsH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['H(19)', 'C=C([O])C1C=CCCCC1OO(3719)'],
    products = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(1.46e+08,'cm^3/(mol*s)'), n=1.64, Ea=(5.73208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2555 used for Cds-CsH_Cds-CsH;HJ
Exact match found for rate rule [Cds-CsH_Cds-CsH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['OOC1C=CCCCC1(259)', '[CH2][C]=O(360)'],
    products = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(0.00429395,'m^3/(mol*s)'), n=2.41179, Ea=(16.3987,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cds-CsH_Cds-CsH;CJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['OOC1[CH][CH]CCCC1(365)', 'CH2CO(43)'],
    products = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(3525.68,'m^3/(mol*s)'), n=1.07323, Ea=(43.3386,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cdd_Od;CJ] + [Ck_O;YJ] for rate rule [Ck_O;CJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction7',
    reactants = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    products = ['C=C([O])[C]1CCCCCC1OO(3720)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(2.15233e+09,'s^-1'), n=1.014, Ea=(127.919,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_noH]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['C=C([O])C1C[CH]CCCC1OO(3721)'],
    products = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(6.76e+09,'s^-1'), n=0.88, Ea=(158.992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC] for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['C=C([O])C1CCCCC[C]1OO(3722)'],
    products = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(3.42e+07,'s^-1'), n=1.41, Ea=(151.042,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3H_SS_Cs;C_rad_out_NonDe;Cs_H_out_H/NonDeC] for rate rule [R3H_SS_Cs;C_rad_out_NDMustO;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['C=C([O])C1CC[CH]CCC1OO(3723)'],
    products = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(2.84148e+07,'s^-1'), n=1.625, Ea=(148.323,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_H/(NonDeC/Cs)] + [R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC] for rate rule [R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    products = ['C=C(O)[C]1[CH]CCCCC1OO(3724)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(1.19923e+08,'s^-1'), n=1.46351, Ea=(157.11,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R3H_SS;O_rad_out;XH_out] + [R3H_SS_2Cd;Y_rad_out;XH_out] for rate rule [R3H_SS_2Cd;O_rad_out;XH_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[CH]=C(O)C1[CH]CCCCC1OO(3725)'],
    products = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(6718.85,'s^-1'), n=2.58467, Ea=(192.129,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_DS;Cd_rad_out_singleH;XH_out] for rate rule [R3H_DS;Cd_rad_out_singleH;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['C=C(O)C1[CH]CCCC[C]1OO(3726)'],
    products = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(26.449,'s^-1'), n=2.8625, Ea=(89.0146,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R4H_SSS;C_rad_out_single;O_H_out] + [R4H_SS(Cd)S;C_rad_out_single;XH_out] for rate rule [R4H_SS(Cd)S;C_rad_out_NDMustO;O_H_out]
Euclidian distance = 3.16227766017
family: intra_H_migration"""),
)

reaction(
    label = 'reaction14',
    reactants = ['C=C([O])C1CCCC[CH]C1OO(3727)'],
    products = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(0.00228,'s^-1'), n=3.95, Ea=(46.7353,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R4H_SSS;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC] for rate rule [R4H_SSS;C_rad_out_H/NonDeC;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['C=C([O])C1CCC[CH]CC1OO(3728)'],
    products = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(0.00228,'s^-1'), n=3.95, Ea=(46.7353,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R4H_SSS;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC] for rate rule [R4H_SSS;C_rad_out_H/NonDeC;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['[CH]=C([O])C1CCCCCC1OO(3729)'],
    products = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    transitionState = 'TS16',
    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_singleH;Cs_H_out_1H] for rate rule [R4H_DSS;Cd_rad_out_singleH;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['C=C(O)C1[CH]CCC[CH]C1OO(3730)'],
    products = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(0.0508,'s^-1'), n=3.24, Ea=(29.037,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R5H_CCC;C_rad_out_H/NonDeC;XH_out] for rate rule [R5H_CCC(Cd);C_rad_out_H/NonDeC;O_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction18',
    reactants = ['C=C(O)C1[CH][CH]CCCC1OO(3731)'],
    products = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(0.0378492,'s^-1'), n=3.26, Ea=(26.8822,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5Hall;C_rad_out_H/NonDeC;XH_out] for rate rule [R5HJ_1;C_rad_out_H/NonDeC;O_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction19',
    reactants = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    products = ['C=C([O])C1CCCCCC1O[O](3732)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(0.0378492,'s^-1'), n=3.26, Ea=(26.8822,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_SSSS;C_rad_out_H/NonDeC;XH_out] for rate rule [R5H_SSSS;C_rad_out_H/NonDeC;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction20',
    reactants = ['C=C(O)C1[CH]CCCCC1O[O](3733)'],
    products = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(3589.7,'s^-1'), n=1.78129, Ea=(57.1558,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R6H_SSSSS;O_rad_out;XH_out] + [R6H_SSSS(Cd)S;Y_rad_out;XH_out] for rate rule [R6H_SSSS(Cd)S;O_rad_out;O_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction21',
    reactants = ['C=C(O)C1[CH]CC[CH]CC1OO(3734)'],
    products = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(46.1,'s^-1'), n=3.21, Ea=(60.7935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6H_SSSSS;C_rad_out_H/NonDeC;XH_out] for rate rule [R6H_SSSS(Cd)S;C_rad_out_H/NonDeC;O_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction22',
    reactants = ['C=C(O)C1[CH]C[CH]CCC1OO(3735)'],
    products = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(46.1,'s^-1'), n=3.21, Ea=(60.7935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6Hall;C_rad_out_H/NonDeC;XH_out] for rate rule [R6HJ_2;C_rad_out_H/NonDeC;O_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction23',
    reactants = ['OOC1[CH][CH]CCCC1(365)', '[CH2][C]=O(360)'],
    products = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(7.35017e+06,'m^3/(mol*s)'), n=0.0284742, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Y_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction24',
    reactants = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    products = ['OOC1CCCC[CH]C1[C]1CO1(3736)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(3.473e+12,'s^-1'), n=0.247, Ea=(231.216,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_D;doublebond_intra_secNd_2H;radadd_intra] for rate rule [R3_D;doublebond_intra_secNd_2H;radadd_intra_O]
Euclidian distance = 1.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction25',
    reactants = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    products = ['[O][C]1CC2CCCCC(OO)C12(3737)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(1.82767e+08,'s^-1'), n=1.02667, Ea=(125.241,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R4_Cs_RR_D;doublebond_intra;radadd_intra_csHCs]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction26',
    reactants = ['[CH2]CCC(OO)C(C=C)C(=C)[O](3738)'],
    products = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(114000,'s^-1'), n=1.2, Ea=(27.196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 46 used for R7_linear;doublebond_intra_pri_2H;radadd_intra_cs2H
Exact match found for rate rule [R7_linear;doublebond_intra_pri_2H;radadd_intra_cs2H]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction27',
    reactants = ['C=C([O])C=CCCCC[CH]OO(3739)'],
    products = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(4.54269e+17,'s^-1'), n=-0.500262, Ea=(96.3509,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7;doublebond_intra_pri_HCd;radadd_intra_csHNd] for rate rule [R7_linear;doublebond_intra_pri_HCd;radadd_intra_csHO]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction28',
    reactants = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    products = ['C=C(O)C1=CCCCCC1OO(3740)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(7.437e+08,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad_NDe]
Euclidian distance = 0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction29',
    reactants = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    products = ['C=C(O)C1C=CCCCC1OO(3741)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(4.25221e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad] for rate rule [R5radEndo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction30',
    reactants = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    products = ['OH(21)', 'C=C([O])C1C2CCCCC1O2(3742)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(2.04e+11,'s^-1','*|/',1.74), n=0, Ea=(75.8559,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 9 used for R3OO_SS;C_rad/H/NonDeC_intra;OOH
Exact match found for rate rule [R3OO_SS;C_rad/H/NonDeC_intra;OOH]
Euclidian distance = 0
family: Cyclic_Ether_Formation"""),
)

reaction(
    label = 'reaction31',
    reactants = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    products = ['OH(21)', 'C=C1OOC2CCCC[CH]C12(3743)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(3.63066e+10,'s^-1'), n=0, Ea=(176.728,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R4OO_SSS;Y_rad_intra;OOH]
Euclidian distance = 0
family: Cyclic_Ether_Formation"""),
)

reaction(
    label = 'reaction32',
    reactants = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    products = ['C=C([O])[CH]C1CCCCC1OO(3702)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(6.55606e+10,'s^-1'), n=0.64, Ea=(159.935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HC)CJ;CsJ;C] for rate rule [cCs(-HC)CJ;CsJ-CsH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction33',
    reactants = ['C=C([O])C1[CH]C(CCCC1)OO(2254)'],
    products = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(6.55606e+10,'s^-1'), n=0.64, Ea=(159.935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HC)CJ;CsJ;C] for rate rule [cCs(-HC)CJ;CsJ-CsH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction34',
    reactants = ['[CH2]C1CCCC(OO)C1C(=C)[O](3744)'],
    products = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    transitionState = 'TS34',
    kinetics = Arrhenius(A=(6.55606e+10,'s^-1'), n=0.64, Ea=(159.935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HC)CJ;CsJ;C] for rate rule [cCs(-HC)CJ;CsJ-HH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction35',
    reactants = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    products = ['C=C1OC2CCCCC(OO)C12(3645)'],
    transitionState = 'TS35',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_SSS;C_rad_out_single;Ypri_rad_out] for rate rule [R4_SSS;C_rad_out_H/NonDeC;Opri_rad]
Euclidian distance = 2.2360679775
family: Birad_recombination"""),
)

reaction(
    label = 'reaction36',
    reactants = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    products = ['C=C([O])C1C([O])CCCCC1O(3745)'],
    transitionState = 'TS36',
    kinetics = Arrhenius(A=(2.88e+10,'s^-1'), n=0, Ea=(111.294,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 4 used for R3OOH_SS;C_rad_out_H/NonDeC
Exact match found for rate rule [R3OOH_SS;C_rad_out_H/NonDeC]
Euclidian distance = 0
family: intra_OH_migration"""),
)

reaction(
    label = 'reaction37',
    reactants = ['O(20)', 'C=[C]C1[CH]CCCCC1OO(3746)'],
    products = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    transitionState = 'TS37',
    kinetics = Arrhenius(A=(2085.55,'m^3/(mol*s)'), n=1.09077, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [Cd_rad/NonDe;O_birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -8.3 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction38',
    reactants = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    products = ['CC(=O)[C]1[CH]CCCCC1OO(3747)'],
    transitionState = 'TS38',
    kinetics = Arrhenius(A=(2.30996,'s^-1'), n=3.5644, Ea=(117.059,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3H_SS;C_rad_out_2H;XH_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction39',
    reactants = ['CC(=O)C1[CH]CCCC[C]1OO(3748)'],
    products = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    transitionState = 'TS39',
    kinetics = Arrhenius(A=(67617.4,'s^-1'), n=1.91667, Ea=(87.3061,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_SSS;C_rad_out_single;Cs_H_out_2H] for rate rule [R4H_SSS;C_rad_out_NDMustO;Cs_H_out_2H]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction40',
    reactants = ['CC(=O)C1[CH]CCC[CH]C1OO(3749)'],
    products = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    transitionState = 'TS40',
    kinetics = Arrhenius(A=(0.1524,'s^-1'), n=3.24, Ea=(29.037,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R5H_CCC;C_rad_out_H/NonDeC;Cs_H_out] for rate rule [R5H_CC(O2d)CC;C_rad_out_H/NonDeC;Cs_H_out_2H]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction41',
    reactants = ['CC(=O)C1[CH][CH]CCCC1OO(3750)'],
    products = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    transitionState = 'TS41',
    kinetics = Arrhenius(A=(0.113548,'s^-1'), n=3.26, Ea=(26.8822,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5Hall;C_rad_out_H/NonDeC;Cs_H_out] for rate rule [R5HJ_1;C_rad_out_H/NonDeC;Cs_H_out_2H]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction42',
    reactants = ['CC(=O)C1[CH]CCCCC1O[O](3751)'],
    products = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    transitionState = 'TS42',
    kinetics = Arrhenius(A=(4.68e+09,'s^-1'), n=0, Ea=(93.5124,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 140 used for R6H_SSSSS;O_rad_out;Cs_H_out_2H
Exact match found for rate rule [R6H_SSSSS;O_rad_out;Cs_H_out_2H]
Euclidian distance = 0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction43',
    reactants = ['CC(=O)C1[CH]CC[CH]CC1OO(3752)'],
    products = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    transitionState = 'TS43',
    kinetics = Arrhenius(A=(138.3,'s^-1'), n=3.21, Ea=(60.7935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6H_SSSSS;C_rad_out_H/NonDeC;Cs_H_out] for rate rule [R6H_SSSSS;C_rad_out_H/NonDeC;Cs_H_out_2H]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction44',
    reactants = ['CC(=O)C1[CH]C[CH]CCC1OO(3753)'],
    products = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    transitionState = 'TS44',
    kinetics = Arrhenius(A=(138.3,'s^-1'), n=3.21, Ea=(60.7935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6Hall;C_rad_out_H/NonDeC;Cs_H_out] for rate rule [R6HJ_2;C_rad_out_H/NonDeC;Cs_H_out_2H]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction45',
    reactants = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    products = ['[CH2][C]1OC2CCCCC(OO)C12(3754)'],
    transitionState = 'TS45',
    kinetics = Arrhenius(A=(4.7342e+08,'s^-1'), n=0.920995, Ea=(125.348,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S;multiplebond_intra;radadd_intra_csHCs] for rate rule [R4_S_CO;carbonyl_intra;radadd_intra_csHCs]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction46',
    reactants = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    products = ['CC(=O)C1=CCCCCC1OO(3755)'],
    transitionState = 'TS46',
    kinetics = Arrhenius(A=(7.437e+08,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad_NDe]
Euclidian distance = 0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction47',
    reactants = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    products = ['CC(=O)C1C=CCCCC1OO(3756)'],
    transitionState = 'TS47',
    kinetics = Arrhenius(A=(4.25221e+09,'s^-1'), n=0.137, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5;Y_rad;XH_Rrad] for rate rule [R5radEndo;Y_rad;XH_Rrad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_Disproportionation"""),
)

reaction(
    label = 'reaction48',
    reactants = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    products = ['OH(21)', 'O=C1COC2CCCC[CH]C12(3757)'],
    transitionState = 'TS48',
    kinetics = Arrhenius(A=(5.13e+10,'s^-1','*|/',1.41), n=0, Ea=(61.9232,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [R4OO;C_pri_rad_intra;OOH]
Euclidian distance = 0
family: Cyclic_Ether_Formation"""),
)

reaction(
    label = 'reaction34',
    reactants = ['O=[C]CC1[CH]CCCCC1OO(2259)'],
    products = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    transitionState = 'TS49',
    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 = 'reaction50',
    reactants = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    products = ['O=C1CC2CCCCC(OO)C12(2261)'],
    transitionState = 'TS50',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [R4_SSS;C_rad_out_single;Cpri_rad_out_2H] for rate rule [R4_SSS;C_rad_out_H/NonDeC;Cpri_rad_out_2H]
Euclidian distance = 2.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction51',
    reactants = ['[CH2]C1=C[CH]CCCCC(OO)O1(3758)'],
    products = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    transitionState = 'TS51',
    kinetics = Arrhenius(A=(7040,'s^-1'), n=2.66, Ea=(313.8,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R_ROR;R1_doublebond;R2_doublebond;R_O_C]
Euclidian distance = 0
family: ketoenol"""),
)

reaction(
    label = 'reaction52',
    reactants = ['CH2(T)(33)', 'O=[C]C1[CH]CCCCC1OO(3759)'],
    products = ['C=C([O])C1[CH]CCCCC1OO(2255)'],
    transitionState = 'TS52',
    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 [CO_rad/NonDe;Birad]
Euclidian distance = 3.0
family: Birad_R_Recombination
Ea raised from -1.7 to 0 kJ/mol."""),
)

network(
    label = '508',
    isomers = [
        'C=C([O])C1[CH]CCCCC1OO(2255)',
    ],
    reactants = [
        ('CH2CO(43)', 'OOC1C=CCCCC1(259)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '508',
    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,
)

