species(
    label = '[CH2]OC1[CH]CCCCC1OO(1368)',
    structure = SMILES('[CH2]OC1[CH]CCCCC1OO'),
    E0 = (-4.68246,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,3615,1310,387.5,850,1000,2750,2790,2830,2870,2910,2950,2990,3030,3070,3110,3150,900,920,940,960,980,1000,1020,1040,1060,1080,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (158.195,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.51875,0.0689332,0.000121946,-2.47565e-07,1.11839e-10,-315.571,42.746], Tmin=(100,'K'), Tmax=(915.371,'K')), NASAPolynomial(coeffs=[45.4287,0.000754581,9.21386e-06,-1.99038e-09,1.23054e-13,-14648.9,-210.942], Tmin=(915.371,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-4.68246,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(590.328,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-OsHHH) + ring(Cycloheptane) + radical(CsJOCC2) + radical(CCJCO)"""),
)

species(
    label = 'CH2O(35)',
    structure = SMILES('C=O'),
    E0 = (-119.055,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (30.026,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4140.62,'J/mol'), sigma=(3.59,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=2.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.79372,-0.00990833,3.7322e-05,-3.79285e-08,1.31773e-11,-14379.2,0.602798], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.16953,0.00619321,-2.25056e-06,3.65976e-10,-2.20149e-14,-14548.7,6.04208], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(-119.055,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(83.1447,'J/(mol*K)'), label="""CH2O""", comment="""Thermo library: 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 = '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 = '[CH2]OC1=CCCCCC1OO(1560)',
    structure = SMILES('[CH2]OC1=CCCCCC1OO'),
    E0 = (-128.16,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,3615,1310,387.5,850,1000,3000,3100,440,815,1455,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (157.187,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.04973,0.0492303,0.000182457,-3.17947e-07,1.38961e-10,-15174.5,41.787], Tmin=(100,'K'), Tmax=(914.6,'K')), NASAPolynomial(coeffs=[49.3268,-0.00984312,1.48841e-05,-3.03355e-09,1.89862e-13,-31133.6,-233.623], Tmin=(914.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-128.16,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(565.384,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + 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-OsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(C=COCJ)"""),
)

species(
    label = '[CH2]OC1C=CCCCC1OO(1561)',
    structure = SMILES('[CH2]OC1C=CCCCC1OO'),
    E0 = (-92.4325,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,3615,1310,387.5,850,1000,2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (157.187,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.24638,0.0596646,0.000144926,-2.72639e-07,1.21143e-10,-10876.2,40.7344], Tmin=(100,'K'), Tmax=(916.066,'K')), NASAPolynomial(coeffs=[46.6077,-0.00403627,1.1389e-05,-2.36645e-09,1.46266e-13,-25738.4,-219.204], Tmin=(916.066,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-92.4325,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(565.384,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cycloheptene) + radical(CsJOCC2)"""),
)

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 = '[CH2]O[C]1CCCCCC1OO(1562)',
    structure = SMILES('[CH2]O[C]1CCCCCC1OO'),
    E0 = (-23.8807,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (158.195,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.79164,0.0846221,6.3387e-05,-1.7747e-07,8.46783e-11,-2623.81,41.8679], Tmin=(100,'K'), Tmax=(915.67,'K')), NASAPolynomial(coeffs=[41.2775,0.00847278,4.66924e-06,-1.14836e-09,6.98995e-14,-15206.3,-187.759], Tmin=(915.67,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-23.8807,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(590.328,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-OsHHH) + ring(Cycloheptane) + radical(CsJOCC2) + radical(C2CsJOCs)"""),
)

species(
    label = '[CH2]OC1C[CH]CCCC1OO(1563)',
    structure = SMILES('[CH2]OC1C[CH]CCCC1OO'),
    E0 = (-35.1557,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (158.195,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.53473,0.0745841,9.54949e-05,-2.12094e-07,9.70734e-11,-3985.11,42.6536], Tmin=(100,'K'), Tmax=(918.406,'K')), NASAPolynomial(coeffs=[42.1807,0.0069257,5.53414e-06,-1.27527e-09,7.52051e-14,-17191.1,-192.708], Tmin=(918.406,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-35.1557,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(590.328,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-OsHHH) + ring(Cycloheptane) + radical(cycloheptane) + radical(CsJOCC2)"""),
)

species(
    label = 'CO[C]1[CH]CCCCC1OO(1564)',
    structure = SMILES('CO[C]1[CH]CCCCC1OO'),
    E0 = (-7.56349,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (158.195,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.28954,0.0728149,8.79505e-05,-1.9652e-07,8.98138e-11,-678.755,43.1444], Tmin=(100,'K'), Tmax=(918.644,'K')), NASAPolynomial(coeffs=[38.8092,0.0114559,3.23606e-06,-8.56125e-10,4.8342e-14,-12824.3,-172.913], Tmin=(918.644,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-7.56349,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(590.328,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-OsHHH) + ring(Cycloheptane) + radical(C2CsJOCs) + radical(CCJCO)"""),
)

species(
    label = '[CH2]OC1CCCCC[C]1OO(1565)',
    structure = SMILES('[CH2]OC1CCCCC[C]1OO'),
    E0 = (-17.6854,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (158.195,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.56795,0.0765716,8.85839e-05,-2.03677e-07,9.37811e-11,-1883.9,41.4128], Tmin=(100,'K'), Tmax=(918.33,'K')), NASAPolynomial(coeffs=[41.5297,0.00835768,4.80044e-06,-1.14412e-09,6.70011e-14,-14838.7,-190.273], Tmin=(918.33,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-17.6854,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(590.328,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-OsHHH) + ring(Cycloheptane) + radical(CsJOCC2) + radical(C2CsJOOH)"""),
)

species(
    label = '[CH2]OC1CC[CH]CCC1OO(1566)',
    structure = SMILES('[CH2]OC1CC[CH]CCC1OO'),
    E0 = (-35.1557,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (158.195,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.53473,0.0745841,9.54949e-05,-2.12094e-07,9.70734e-11,-3985.11,42.6536], Tmin=(100,'K'), Tmax=(918.406,'K')), NASAPolynomial(coeffs=[42.1807,0.0069257,5.53414e-06,-1.27527e-09,7.52051e-14,-17191.1,-192.708], Tmin=(918.406,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-35.1557,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(590.328,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-OsHHH) + ring(Cycloheptane) + radical(cycloheptane) + radical(CsJOCC2)"""),
)

species(
    label = '[CH2]OC1CCCC[CH]C1OO(1567)',
    structure = SMILES('[CH2]OC1CCCC[CH]C1OO'),
    E0 = (-4.16956,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (158.195,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.67939,0.0760737,9.77383e-05,-2.19281e-07,1.0091e-10,-251.495,43.1309], Tmin=(100,'K'), Tmax=(916.381,'K')), NASAPolynomial(coeffs=[44.0988,0.0037848,7.3109e-06,-1.62541e-09,9.92737e-14,-13996.4,-202.942], Tmin=(916.381,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-4.16956,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(590.328,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-OsHHH) + ring(Cycloheptane) + radical(CCJCOOH) + radical(CsJOCC2)"""),
)

species(
    label = 'COC1[CH]CCCC[C]1OO(1568)',
    structure = SMILES('COC1[CH]CCCC[C]1OO'),
    E0 = (-1.36819,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (158.195,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.06536,0.0647574,0.000113177,-2.22775e-07,9.89424e-11,61.1384,42.6876], Tmin=(100,'K'), Tmax=(921.076,'K')), NASAPolynomial(coeffs=[39.0626,0.0113387,3.3684e-06,-8.52149e-10,4.54645e-14,-12457.3,-175.435], Tmin=(921.076,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-1.36819,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(590.328,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-OsHHH) + ring(Cycloheptane) + radical(C2CsJOOH) + radical(CCJCO)"""),
)

species(
    label = '[CH2]OC1CCC[CH]CC1OO(1569)',
    structure = SMILES('[CH2]OC1CCC[CH]CC1OO'),
    E0 = (-35.1557,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (158.195,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.53473,0.0745841,9.54949e-05,-2.12094e-07,9.70734e-11,-3985.11,42.6536], Tmin=(100,'K'), Tmax=(918.406,'K')), NASAPolynomial(coeffs=[42.1807,0.0069257,5.53414e-06,-1.27527e-09,7.52051e-14,-17191.1,-192.708], Tmin=(918.406,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-35.1557,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(590.328,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-OsHHH) + ring(Cycloheptane) + radical(cycloheptane) + radical(CsJOCC2)"""),
)

species(
    label = '[CH2]OC1CCCCCC1O[O](1570)',
    structure = SMILES('[CH2]OC1CCCCCC1O[O]'),
    E0 = (-52.5798,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (158.195,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.42099,0.0702185,0.0001098,-2.30315e-07,1.04902e-10,-6082.95,40.6578], Tmin=(100,'K'), Tmax=(912.927,'K')), NASAPolynomial(coeffs=[43.0693,0.00374799,7.94002e-06,-1.79269e-09,1.1254e-13,-19559.6,-199.249], Tmin=(912.927,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-52.5798,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(594.485,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-OsHHH) + ring(Cycloheptane) + radical(ROOJ) + radical(CsJOCC2)"""),
)

species(
    label = 'COC1[CH]CCC[CH]C1OO(1571)',
    structure = SMILES('COC1[CH]CCC[CH]C1OO'),
    E0 = (12.1477,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,2750,2794.44,2838.89,2883.33,2927.78,2972.22,3016.67,3061.11,3105.56,3150,900,922.222,944.444,966.667,988.889,1011.11,1033.33,1055.56,1077.78,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (158.195,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.17676,0.0642597,0.000122328,-2.38369e-07,1.06064e-10,1693.54,44.4055], Tmin=(100,'K'), Tmax=(918.967,'K')), NASAPolynomial(coeffs=[41.6295,0.00676964,5.87667e-06,-1.33293e-09,7.76947e-14,-11614,-188.091], Tmin=(918.967,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(12.1477,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(590.328,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-OsHHH) + ring(Cycloheptane) + radical(CCJCOOH) + radical(CCJCO)"""),
)

species(
    label = 'COC1[CH][CH]CCCC1OO(1572)',
    structure = SMILES('COC1[CH][CH]CCCC1OO'),
    E0 = (-18.8385,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (158.195,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.03162,0.0627635,0.000120112,-2.31226e-07,1.0225e-10,-2040.1,43.9265], Tmin=(100,'K'), Tmax=(921.056,'K')), NASAPolynomial(coeffs=[39.7122,0.00990927,4.10058e-06,-9.82929e-10,5.36379e-14,-14809.1,-177.862], Tmin=(921.056,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-18.8385,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(590.328,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-OsHHH) + ring(Cycloheptane) + radical(CCJCO) + radical(cycloheptane)"""),
)

species(
    label = 'COC1[CH]CCCCC1O[O](1573)',
    structure = SMILES('COC1[CH]CCCCC1O[O]'),
    E0 = (-36.2626,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2790,2830,2870,2910,2950,2990,3030,3070,3110,3150,900,920,940,960,980,1000,1020,1040,1060,1080,1100,492.5,1135,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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 = (158.195,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.918407,0.0584059,0.000134379,-2.49378e-07,1.1004e-10,-4137.92,41.9325], Tmin=(100,'K'), Tmax=(915.517,'K')), NASAPolynomial(coeffs=[40.5964,0.00673885,6.50236e-06,-1.4994e-09,9.08947e-14,-17175.6,-184.377], Tmin=(915.517,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-36.2626,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(594.485,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-OsHHH) + ring(Cycloheptane) + radical(CCJCO) + radical(ROOJ)"""),
)

species(
    label = 'COC1[CH]CC[CH]CC1OO(1574)',
    structure = SMILES('COC1[CH]CC[CH]CC1OO'),
    E0 = (-18.8385,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (158.195,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.03181,0.0627658,0.000120104,-2.31214e-07,1.02245e-10,-2040.09,43.9272], Tmin=(100,'K'), Tmax=(921.065,'K')), NASAPolynomial(coeffs=[39.7128,0.00990832,4.10114e-06,-9.83063e-10,5.36492e-14,-14809.3,-177.865], Tmin=(921.065,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-18.8385,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(590.328,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-OsHHH) + ring(Cycloheptane) + radical(cycloheptane) + radical(CCJCO)"""),
)

species(
    label = 'COC1[CH]C[CH]CCC1OO(1575)',
    structure = SMILES('COC1[CH]C[CH]CCC1OO'),
    E0 = (-18.8385,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (158.195,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.03181,0.0627658,0.000120104,-2.31214e-07,1.02245e-10,-2040.09,43.9272], Tmin=(100,'K'), Tmax=(921.065,'K')), NASAPolynomial(coeffs=[39.7128,0.00990832,4.10114e-06,-9.83063e-10,5.36492e-14,-14809.3,-177.865], Tmin=(921.065,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-18.8385,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(590.328,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-OsHHH) + ring(Cycloheptane) + radical(cycloheptane) + radical(CCJCO)"""),
)

species(
    label = '[CH2][O](354)',
    structure = SMILES('[CH2][O]'),
    E0 = (192.903,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (30.026,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.88409,-0.00363885,3.28543e-05,-4.13611e-08,1.59631e-11,23210.8,7.47983], Tmin=(100,'K'), Tmax=(933.06,'K')), NASAPolynomial(coeffs=[6.69335,0.000289989,8.61416e-07,-1.56351e-10,7.33778e-15,21991.3,-9.6043], Tmin=(933.06,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(192.903,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(128.874,'J/(mol*K)'), comment="""Thermo library: FFCM1(-) + radical(H3COJ) + radical(CsJOH)"""),
)

species(
    label = '[CH2]CCC(OO)C(C=C)O[CH2](1576)',
    structure = SMILES('[CH2]CCC(OO)C(C=C)O[CH2]'),
    E0 = (47.9424,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,3615,1310,387.5,850,1000,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,200,800,1000,1200,1400,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (158.195,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.80284,0.130588,-0.000128309,6.75463e-08,-1.46224e-11,5972.68,46.5794], Tmin=(100,'K'), Tmax=(1098.36,'K')), NASAPolynomial(coeffs=[18.9889,0.0548699,-2.49052e-05,4.78514e-09,-3.37506e-13,1405.24,-55.6796], Tmin=(1098.36,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(47.9424,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(569.541,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + radical(CsJOCC2) + radical(RCCJ)"""),
)

species(
    label = '[CH2]OC=CCCCC[CH]OO(1577)',
    structure = SMILES('[CH2]OC=CCCCC[CH]OO'),
    E0 = (14.2965,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2995,3025,975,1000,1300,1375,400,500,1630,1680,3025,407.5,1350,352.5,3000,3100,440,815,1455,1000,3615,1310,387.5,850,1000,2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,200,800,960,1120,1280,1440,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (158.195,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.16981,0.12998,-0.000121782,5.94074e-08,-1.16701e-11,1946.36,46.5526], Tmin=(100,'K'), Tmax=(1220.9,'K')), NASAPolynomial(coeffs=[23.2001,0.0468632,-1.96655e-05,3.64802e-09,-2.52588e-13,-4248.56,-80.9063], Tmin=(1220.9,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(14.2965,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(569.541,'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-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(CCsJOOH) + radical(C=COCJ)"""),
)

species(
    label = 'COC1=CCCCCC1OO(1578)',
    structure = SMILES('COC1=CCCCCC1OO'),
    E0 = (-320.167,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (158.195,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.16554,0.0513238,0.000184134,-3.20631e-07,1.39895e-10,-38263.2,39.7171], Tmin=(100,'K'), Tmax=(915.262,'K')), NASAPolynomial(coeffs=[49.3174,-0.0070219,1.37959e-05,-2.83726e-09,1.76363e-13,-54301.4,-236.496], Tmin=(915.262,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-320.167,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(590.328,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + 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-OsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + ring(Cycloheptene)"""),
)

species(
    label = 'COC1C=CCCCC1OO(1579)',
    structure = SMILES('COC1C=CCCCC1OO'),
    E0 = (-276.017,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (158.195,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.930497,0.0529753,0.000161182,-2.82573e-07,1.22567e-10,-32968.1,40.1826], Tmin=(100,'K'), Tmax=(920.03,'K')), NASAPolynomial(coeffs=[43.5653,0.0032595,7.89032e-06,-1.68337e-09,9.80422e-14,-47239,-203.836], Tmin=(920.03,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-276.017,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(590.328,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + 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 = '[CH2]OC1C2CCCCC1O2(1580)',
    structure = SMILES('[CH2]OC1C2CCCCC1O2'),
    E0 = (-248.385,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (141.188,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.52206,0.119061,-0.000106574,4.95886e-08,-9.40434e-12,-29673.2,1.27167], Tmin=(100,'K'), Tmax=(1248.14,'K')), NASAPolynomial(coeffs=[20.6111,0.0481286,-2.13287e-05,4.0563e-09,-2.84262e-13,-35198.2,-110.414], Tmin=(1248.14,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-248.385,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(548.755,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-OsHHH) + polycyclic(PolycyclicRing) + radical(CsJOCC2)"""),
)

species(
    label = '[CH]1CCCCC2OCOC12(1581)',
    structure = SMILES('[CH]1CCCCC2OCOC12'),
    E0 = (-205.656,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (141.188,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.168847,0.0622659,5.67249e-05,-1.19719e-07,5.00026e-11,-24558.3,33.0953], Tmin=(100,'K'), Tmax=(980.886,'K')), NASAPolynomial(coeffs=[23.778,0.0364028,-1.35091e-05,2.63153e-09,-1.98608e-13,-32709.7,-99.5768], Tmin=(980.886,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-205.656,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(557.07,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-OsOsHH) + polycyclic(s2_5_7) + radical(CCJCO)"""),
)

species(
    label = '[CH2]O[CH]C1CCCCC1OO(1582)',
    structure = SMILES('[CH2]O[CH]C1CCCCC1OO'),
    E0 = (-46.509,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (158.195,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.68689,0.106945,-5.66362e-05,1.87052e-09,5.12774e-12,-5373.89,38.9238], Tmin=(100,'K'), Tmax=(1145.41,'K')), NASAPolynomial(coeffs=[22.9191,0.0506389,-2.16918e-05,4.11072e-09,-2.8937e-13,-12953.9,-91.609], Tmin=(1145.41,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-46.509,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(586.17,'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-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-OsHHH) + ring(Cyclohexane) + radical(CCsJOCs) + radical(CsJOCC)"""),
)

species(
    label = '[CH2]OC1C([CH2])CCCC1OO(1583)',
    structure = SMILES('[CH2]OC1C([CH2])CCCC1OO'),
    E0 = (-38.7123,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (158.195,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.78047,0.109719,-6.46386e-05,1.05133e-08,2.11605e-12,-4433.48,38.2884], Tmin=(100,'K'), Tmax=(1182.18,'K')), NASAPolynomial(coeffs=[22.9504,0.0509223,-2.16076e-05,4.05125e-09,-2.82562e-13,-12019.5,-92.5169], Tmin=(1182.18,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-38.7123,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(586.17,'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-CsHHH) + group(Cs-OsHHH) + ring(Cyclohexane) + radical(CsJOCC2) + radical(Isobutyl)"""),
)

species(
    label = 'OOC1CCCCC2COC21(1370)',
    structure = SMILES('OOC1CCCCC2COC21'),
    E0 = (-401.39,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (158.195,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.85642,0.128014,-0.000111373,5.05198e-08,-9.42033e-12,-48064.9,4.78736], Tmin=(100,'K'), Tmax=(1258.46,'K')), NASAPolynomial(coeffs=[20.9276,0.0555956,-2.50563e-05,4.79395e-09,-3.36717e-13,-53799.5,-110.371], Tmin=(1258.46,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-401.39,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(598.642,'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-CsOsHH) + polycyclic(PolycyclicRing)"""),
)

species(
    label = '[CH2]OC1C([O])CCCCC1O(1584)',
    structure = SMILES('[CH2]OC1C([O])CCCCC1O'),
    E0 = (-218.199,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (158.195,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.55878,0.0702694,0.000117766,-2.45167e-07,1.119e-10,-25994.6,41.1051], Tmin=(100,'K'), Tmax=(911.274,'K')), NASAPolynomial(coeffs=[45.8573,-0.00126129,1.06587e-05,-2.31415e-09,1.47628e-13,-40308.2,-214.365], Tmin=(911.274,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-218.199,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(594.485,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-OsHHH) + ring(Cycloheptane) + radical(CC(C)OJ) + radical(CsJOCC2)"""),
)

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]C1[CH]CCCCC1OO(1585)',
    structure = SMILES('[O]C1[CH]CCCCC1OO'),
    E0 = (21.3476,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2790,2830,2870,2910,2950,2990,3030,3070,3110,3150,900,920,940,960,980,1000,1020,1040,1060,1080,1100,3615,1310,387.5,850,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'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),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (144.168,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.47042,0.0435283,0.00016546,-2.85954e-07,1.24818e-10,2779.66,38.0372], Tmin=(100,'K'), Tmax=(912.732,'K')), NASAPolynomial(coeffs=[43.6489,-0.00670377,1.28079e-05,-2.66108e-09,1.6804e-13,-11235.6,-203.442], Tmin=(912.732,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(21.3476,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(523.812,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + ring(Cycloheptane) + radical(CC(C)OJ) + radical(CCJCO)"""),
)

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 = (-4.68246,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (94.922,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (125.092,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (42.3772,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (149.708,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (154.31,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (112.376,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (144.059,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (143.641,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (42.0528,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (103.474,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (42.0528,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (22.1997,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (39.0299,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (41.7599,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (57.2498,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (51.3831,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (37.9943,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (326.302,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (75.1384,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (61.3665,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (58.7177,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (20.2908,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (71.1734,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (57.2407,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (155.253,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (240.918,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (3.60186,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (106.612,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (402.427,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['[CH2]OC1[CH]CCCCC1OO(1368)'],
    products = ['CH2O(35)', '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 = ['H(19)', '[CH2]OC1=CCCCCC1OO(1560)'],
    products = ['[CH2]OC1[CH]CCCCC1OO(1368)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(170.641,'m^3/(mol*s)'), n=1.56204, Ea=(11.2897,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds_Cds;HJ] for rate rule [Cds-OsCs_Cds;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(19)', '[CH2]OC1C=CCCCC1OO(1561)'],
    products = ['[CH2]OC1[CH]CCCCC1OO(1368)'],
    transitionState = 'TS3',
    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 = 'reaction4',
    reactants = ['OOC1[CH][CH]CCCC1(365)', 'CH2O(35)'],
    products = ['[CH2]OC1[CH]CCCCC1OO(1368)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(2330,'cm^3/(mol*s)'), n=3.17, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['[CH2]OC1[CH]CCCCC1OO(1368)'],
    products = ['[CH2]O[C]1CCCCCC1OO(1562)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(7.25e+10,'s^-1'), n=0.6, Ea=(154.39,'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_NonDe] for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_NDMustO]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction6',
    reactants = ['[CH2]OC1[CH]CCCCC1OO(1368)'],
    products = ['[CH2]OC1C[CH]CCCC1OO(1563)'],
    transitionState = 'TS6',
    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 = 'reaction7',
    reactants = ['[CH2]OC1[CH]CCCCC1OO(1368)'],
    products = ['CO[C]1[CH]CCCCC1OO(1564)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(2.30996,'s^-1'), n=3.5644, Ea=(117.059,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS;C_rad_out_2H;XH_out] for rate rule [R3H_SS_O;C_rad_out_2H;XH_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['[CH2]OC1[CH]CCCCC1OO(1368)'],
    products = ['[CH2]OC1CCCCC[C]1OO(1565)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(1.05815e+09,'s^-1'), n=0.95, Ea=(148.741,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out] for rate rule [R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out_OOH/Cs]
Euclidian distance = 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['[CH2]OC1[CH]CCCCC1OO(1368)'],
    products = ['[CH2]OC1CC[CH]CCC1OO(1566)'],
    transitionState = 'TS9',
    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 = 'reaction10',
    reactants = ['[CH2]OC1[CH]CCCCC1OO(1368)'],
    products = ['[CH2]OC1CCCC[CH]C1OO(1567)'],
    transitionState = 'TS10',
    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 = 'reaction11',
    reactants = ['[CH2]OC1[CH]CCCCC1OO(1368)'],
    products = ['COC1[CH]CCCC[C]1OO(1568)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(2.19773e+08,'s^-1'), n=1.45, Ea=(108.157,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_SSS_OCs;Y_rad_out;Cs_H_out_OOH/Cs] for rate rule [R4H_SSS_OCs;C_rad_out_2H;Cs_H_out_OOH/Cs]
Euclidian distance = 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['[CH2]OC1[CH]CCCCC1OO(1368)'],
    products = ['[CH2]OC1CCC[CH]CC1OO(1569)'],
    transitionState = 'TS12',
    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 = 'reaction13',
    reactants = ['[CH2]OC1[CH]CCCCC1OO(1368)'],
    products = ['[CH2]OC1CCCCCC1O[O](1570)'],
    transitionState = 'TS13',
    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 = 'reaction14',
    reactants = ['COC1[CH]CCC[CH]C1OO(1571)'],
    products = ['[CH2]OC1[CH]CCCCC1OO(1368)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(0.113548,'s^-1'), n=3.26, Ea=(26.8822,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_SSSS;C_rad_out_H/NonDeC;Cs_H_out] for rate rule [R5H_SSSS;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 = 'reaction15',
    reactants = ['[CH2]OC1[CH]CCCCC1OO(1368)'],
    products = ['COC1[CH][CH]CCCC1OO(1572)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(262000,'s^-1'), n=1.62, Ea=(46.4424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5Hall;C_rad_out_2H;Cs_H_out_H/NonDeC] for rate rule [R5HJ_3;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['COC1[CH]CCCCC1O[O](1573)'],
    products = ['[CH2]OC1[CH]CCCCC1OO(1368)'],
    transitionState = 'TS16',
    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 = 'reaction17',
    reactants = ['[CH2]OC1[CH]CCCCC1OO(1368)'],
    products = ['COC1[CH]CC[CH]CC1OO(1574)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(289123,'s^-1'), n=1.445, Ea=(56.0656,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R6H_SSSSS;C_rad_out_2H;Cs_H_out_H/NonDeC] + [R6H_SSSSS_OOCCC(Cs/Cs);Y_rad_out;Cs_H_out_H/NonDeC] for rate rule [R6H_SSSSS_OOCCC(Cs/Cs);C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 2.2360679775
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction18',
    reactants = ['[CH2]OC1[CH]CCCCC1OO(1368)'],
    products = ['COC1[CH]C[CH]CCC1OO(1575)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(25800,'s^-1'), n=1.67, Ea=(42.6768,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6Hall;C_rad_out_2H;Cs_H_out_H/NonDeC] for rate rule [R6HJ_3;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction19',
    reactants = ['OOC1[CH][CH]CCCC1(365)', '[CH2][O](354)'],
    products = ['[CH2]OC1[CH]CCCCC1OO(1368)'],
    transitionState = 'TS19',
    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 = 'reaction20',
    reactants = ['[CH2]CCC(OO)C(C=C)O[CH2](1576)'],
    products = ['[CH2]OC1[CH]CCCCC1OO(1368)'],
    transitionState = 'TS20',
    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 = 'reaction21',
    reactants = ['[CH2]OC=CCCCC[CH]OO(1577)'],
    products = ['[CH2]OC1[CH]CCCCC1OO(1368)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(3.1182e+07,'s^-1'), n=0.786667, Ea=(47.07,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R7_linear;doublebond_intra_pri;radadd_intra_csHNd] + [R7_linear;doublebond_intra_pri_HNd;radadd_intra_cs] for rate rule [R7_linear;doublebond_intra_pri_HNd_O;radadd_intra_csHO]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction22',
    reactants = ['[CH2]OC1[CH]CCCCC1OO(1368)'],
    products = ['COC1=CCCCCC1OO(1578)'],
    transitionState = 'TS22',
    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 = 'reaction23',
    reactants = ['[CH2]OC1[CH]CCCCC1OO(1368)'],
    products = ['COC1C=CCCCC1OO(1579)'],
    transitionState = 'TS23',
    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 = 'reaction24',
    reactants = ['[CH2]OC1[CH]CCCCC1OO(1368)'],
    products = ['OH(21)', '[CH2]OC1C2CCCCC1O2(1580)'],
    transitionState = 'TS24',
    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 = 'reaction25',
    reactants = ['[CH2]OC1[CH]CCCCC1OO(1368)'],
    products = ['OH(21)', '[CH]1CCCCC2OCOC12(1581)'],
    transitionState = 'TS25',
    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 = 'reaction26',
    reactants = ['[CH2]OC1[CH]CCCCC1OO(1368)'],
    products = ['[CH2]O[CH]C1CCCCC1OO(1582)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(6.55606e+10,'s^-1'), n=0.64, Ea=(159.935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HR!H)CJ;CsJ;C] for rate rule [cCs(-HR!H)CJ;CsJ-CsH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction27',
    reactants = ['[CH2]OC1[CH]CCCCC1OO(1368)'],
    products = ['[CH2]OC1C([CH2])CCCC1OO(1583)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(3.53e+06,'s^-1'), n=1.73, Ea=(245.601,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HH)CJ;CsJ;C] for rate rule [cCs(-HH)CJ;CsJ-CsH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction28',
    reactants = ['[CH2]OC1[CH]CCCCC1OO(1368)'],
    products = ['OOC1CCCCC2COC21(1370)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(1.62e+12,'s^-1'), n=-0.305, Ea=(8.28432,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [R4_SSS;C_rad_out_2H;Cpri_rad_out_single] for rate rule [R4_SSS;C_rad_out_2H;Cpri_rad_out_H/NonDeC]
Euclidian distance = 2.0
family: Birad_recombination"""),
)

reaction(
    label = 'reaction29',
    reactants = ['[CH2]OC1[CH]CCCCC1OO(1368)'],
    products = ['[CH2]OC1C([O])CCCCC1O(1584)'],
    transitionState = 'TS29',
    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 = 'reaction30',
    reactants = ['CH2(T)(33)', '[O]C1[CH]CCCCC1OO(1585)'],
    products = ['[CH2]OC1[CH]CCCCC1OO(1368)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(54738.4,'m^3/(mol*s)'), n=0.884925, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O_rad/NonDe;Birad]
Euclidian distance = 0
family: Birad_R_Recombination
Ea raised from -2.9 to 0 kJ/mol."""),
)

network(
    label = '258',
    isomers = [
        '[CH2]OC1[CH]CCCCC1OO(1368)',
    ],
    reactants = [
        ('CH2O(35)', 'OOC1C=CCCCC1(259)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '258',
    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,
)

