species(
    label = 'C=C([O])O[CH]CCC(CCC)OO(17866)',
    structure = SMILES('[CH2]C(=O)O[CH]CCC(CCC)OO'),
    E0 = (-277.838,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,300,800,800,800,800,800,1600,1600,1600,1600,1600,1600],'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),
        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 = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.67971,0.155495,-0.000161279,9.35406e-08,-2.27118e-11,-33182.8,52.9863], Tmin=(100,'K'), Tmax=(977.807,'K')), NASAPolynomial(coeffs=[17.6613,0.0722849,-3.36309e-05,6.51052e-09,-4.60486e-13,-37160.7,-44.6909], Tmin=(977.807,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-277.838,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(661.001,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(CJCO) + radical(CCsJOC(O))"""),
)

species(
    label = 'CH2CO(28)',
    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: Klippenstein_Glarborg2016"""),
)

species(
    label = 'CCCC(CCC=O)OO(17459)',
    structure = SMILES('CCCC(CCC=O)OO'),
    E0 = (-399.41,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,2750,2800,2850,1350,1500,750,1050,1375,1000,2782.5,750,1395,475,1775,1000,3615,1310,387.5,850,1000,1380,1390,370,380,2900,435,200,800,1200,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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 = 1,
    opticalIsomers = 1,
    molecularWeight = (146.184,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4428.2,'J/mol'), sigma=(7.53396,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=691.67 K, Pc=23.5 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.712285,0.111707,-0.000104517,5.79224e-08,-1.40607e-11,-47875,38.4312], Tmin=(100,'K'), Tmax=(955.014,'K')), NASAPolynomial(coeffs=[10.6432,0.0641444,-2.98101e-05,5.76987e-09,-4.08009e-13,-50043.8,-15.8297], Tmin=(955.014,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-399.41,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(548.755,'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-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsH)"""),
)

species(
    label = '[CH2]C1([O])OC1CCC(CCC)OO(17963)',
    structure = SMILES('[CH2]C1([O])OC1CCC(CCC)OO'),
    E0 = (-123.515,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.51649,0.160286,-0.000163153,8.98565e-08,-1.99082e-11,-14580.4,50.654], Tmin=(100,'K'), Tmax=(1093.9,'K')), NASAPolynomial(coeffs=[24.6164,0.0574139,-2.20908e-05,3.88718e-09,-2.60719e-13,-20735.3,-87.5959], Tmin=(1093.9,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-123.515,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(669.315,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsOs) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Ethylene_oxide) + radical(CC(C)(O)OJ) + radical(CJC(O)2C)"""),
)

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

species(
    label = '[CH2]C(=O)OC=CCC(CCC)OO(18000)',
    structure = SMILES('[CH2]C(=O)OC=CCC(CCC)OO'),
    E0 = (-369.457,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,3615,1310,387.5,850,1000,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,300,800,800,800,800,800,1600,1600,1600,1600,1600],'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),
        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 = 2,
    opticalIsomers = 1,
    molecularWeight = (187.213,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.758,0.147994,-0.000139915,6.95052e-08,-1.408e-11,-44191.6,51.5987], Tmin=(100,'K'), Tmax=(1174.54,'K')), NASAPolynomial(coeffs=[23.3653,0.0590259,-2.62909e-05,5.01017e-09,-3.51808e-13,-50328,-78.6331], Tmin=(1174.54,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-369.457,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(640.214,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-O2d)(Cds-Cd)) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-CdsCsH) + group(Cds-OdCsOs) + group(Cds-CdsOsH) + radical(CJCO)"""),
)

species(
    label = 'C=[C][O](173)',
    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,-8.97566e-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,-4.02476e-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: Klippenstein_Glarborg2016 + radical(CsCJ=O) + radical(CJC=O)"""),
)

species(
    label = '[CH2]C(CCC)OO(331)',
    structure = SMILES('[CH2]C(CCC)OO'),
    E0 = (-55.0871,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,200,800],'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),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (103.14,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.424678,0.0777384,-6.31189e-05,2.74429e-08,-4.97666e-12,-6496.19,29.796], Tmin=(100,'K'), Tmax=(1280.05,'K')), NASAPolynomial(coeffs=[13.2212,0.0377512,-1.6261e-05,3.03877e-09,-2.10445e-13,-9772.24,-35.0991], Tmin=(1280.05,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-55.0871,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'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-CsHHH) + group(Cs-CsHHH) + radical(CJCOOH)"""),
)

species(
    label = '[CH2]C(=O)OC=C(3252)',
    structure = SMILES('[CH2]C(=O)OC=C'),
    E0 = (-138.48,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,3010,987.5,1337.5,450,1655,3000,3100,440,815,1455,1000,200,800,960,1120,1280,1440,1600],'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),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (85.0813,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.5125,0.0460704,-2.52535e-05,-4.14905e-09,5.79095e-12,-16558.1,21.6935], Tmin=(100,'K'), Tmax=(1001.95,'K')), NASAPolynomial(coeffs=[14.0383,0.0144655,-5.48622e-06,1.02798e-09,-7.42747e-14,-19991.8,-43.37], Tmin=(1001.95,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-138.48,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(CJCO)"""),
)

species(
    label = '[CH2]C(=O)OC[CH]CC(CCC)OO(18001)',
    structure = SMILES('[CH2]C(=O)OC[CH]CC(CCC)OO'),
    E0 = (-271.863,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,300,800,800,800,800,800,1600,1600,1600,1600,1600,1600],'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),
        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 = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.08541,0.140696,-0.000125919,6.25131e-08,-1.32155e-11,-32484.2,53.8621], Tmin=(100,'K'), Tmax=(1097.85,'K')), NASAPolynomial(coeffs=[16.4486,0.073169,-3.3657e-05,6.48814e-09,-4.57807e-13,-36553.7,-37.2841], Tmin=(1097.85,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-271.863,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(661.001,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(CCJCO) + radical(CJCO)"""),
)

species(
    label = '[CH2]C(=O)OCC[CH]C(CCC)OO(18002)',
    structure = SMILES('[CH2]C(=O)OCC[CH]C(CCC)OO'),
    E0 = (-271.35,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,300,800,800,800,800,800,1600,1600,1600,1600,1600,1600],'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),
        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 = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.22871,0.147342,-0.000147156,8.54685e-08,-2.13425e-11,-32420.3,54.2054], Tmin=(100,'K'), Tmax=(939.812,'K')), NASAPolynomial(coeffs=[14.0267,0.078156,-3.6732e-05,7.13781e-09,-5.05702e-13,-35475.7,-23.2084], Tmin=(939.812,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-271.35,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(661.001,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(CJCO) + radical(CCJCOOH)"""),
)

species(
    label = '[CH2]C(=O)OCCC[C](CCC)OO(18003)',
    structure = SMILES('[CH2]C(=O)OCCC[C](CCC)OO'),
    E0 = (-284.866,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.25759,0.149419,-0.000161522,1.07543e-07,-3.11926e-11,-34046.6,52.3023], Tmin=(100,'K'), Tmax=(814.478,'K')), NASAPolynomial(coeffs=[11.2304,0.0831792,-3.9531e-05,7.69251e-09,-5.44405e-13,-36243.7,-10.002], Tmin=(814.478,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-284.866,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(661.001,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(CJCO) + radical(C2CsJOOH)"""),
)

species(
    label = 'CCCC(C[CH][CH]OC(C)=O)OO(18004)',
    structure = SMILES('CCCC(C[CH][CH]OC(C)=O)OO'),
    E0 = (-289.525,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.35531,0.145555,-0.000135344,6.89929e-08,-1.4773e-11,-34597.7,52.9771], Tmin=(100,'K'), Tmax=(1094.98,'K')), NASAPolynomial(coeffs=[18.2525,0.0702747,-3.22189e-05,6.20645e-09,-4.37953e-13,-39110.8,-48.3134], Tmin=(1094.98,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-289.525,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(661.001,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(CCsJOC(O)) + radical(CCJCO)"""),
)

species(
    label = '[CH2]C(=O)OCCCC([CH]CC)OO(18005)',
    structure = SMILES('[CH2]C(=O)OCCCC([CH]CC)OO'),
    E0 = (-271.35,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,300,800,800,800,800,800,1600,1600,1600,1600,1600,1600],'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),
        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 = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.22871,0.147342,-0.000147156,8.54685e-08,-2.13425e-11,-32420.3,54.2054], Tmin=(100,'K'), Tmax=(939.812,'K')), NASAPolynomial(coeffs=[14.0267,0.078156,-3.6732e-05,7.13781e-09,-5.05702e-13,-35475.7,-23.2084], Tmin=(939.812,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-271.35,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(661.001,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(CCJCOOH) + radical(CJCO)"""),
)

species(
    label = '[CH2]C(=O)OCCCC(CCC)O[O](18006)',
    structure = SMILES('[CH2]C(=O)OCCCC(CCC)O[O]'),
    E0 = (-319.76,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.04795,0.142459,-0.000138773,7.96106e-08,-1.97461e-11,-38248.5,52.0071], Tmin=(100,'K'), Tmax=(943.72,'K')), NASAPolynomial(coeffs=[13.2265,0.0777167,-3.58656e-05,6.91355e-09,-4.87652e-13,-41131.4,-20.7985], Tmin=(943.72,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-319.76,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(665.158,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(ROOJ) + radical(CJCO)"""),
)

species(
    label = '[CH2]C(=O)OCCCC(C[CH]C)OO(18007)',
    structure = SMILES('[CH2]C(=O)OCCCC(C[CH]C)OO'),
    E0 = (-277.319,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.17464,0.146891,-0.000155345,1.00883e-07,-2.85313e-11,-33141.1,54.4444], Tmin=(100,'K'), Tmax=(834.105,'K')), NASAPolynomial(coeffs=[11.383,0.0818766,-3.84297e-05,7.44027e-09,-5.25226e-13,-35402.9,-8.50469], Tmin=(834.105,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-277.319,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(661.001,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(RCCJC) + radical(CJCO)"""),
)

species(
    label = 'CCCC([CH]C[CH]OC(C)=O)OO(18008)',
    structure = SMILES('CCCC([CH]C[CH]OC(C)=O)OO'),
    E0 = (-289.012,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.4628,0.151811,-0.00015536,9.05251e-08,-2.23465e-11,-34535.5,53.1897], Tmin=(100,'K'), Tmax=(956.994,'K')), NASAPolynomial(coeffs=[15.8709,0.0751773,-3.52382e-05,6.8417e-09,-4.8457e-13,-38044.3,-34.4529], Tmin=(956.994,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-289.012,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(661.001,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(CCJCOOH) + radical(CCsJOC(O))"""),
)

species(
    label = '[CH2]CCC(CCCOC([CH2])=O)OO(18009)',
    structure = SMILES('[CH2]CCC(CCCOC([CH2])=O)OO'),
    E0 = (-266.519,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2761.11,2772.22,2783.33,2794.44,2805.56,2816.67,2827.78,2838.89,2850,1425,1431.25,1437.5,1443.75,1450,1225,1237.5,1250,1262.5,1275,1270,1287.5,1305,1322.5,1340,700,725,750,775,800,300,325,350,375,400,3615,1310,387.5,850,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,1380,1390,370,380,2900,435,300,800,800,800,800,800,1600,1600,1600,1600,1600,1600],'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),
        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 = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.19906,0.14591,-0.000141519,7.86885e-08,-1.87587e-11,-31839.6,53.5758], Tmin=(100,'K'), Tmax=(981.652,'K')), NASAPolynomial(coeffs=[14.7619,0.0767984,-3.59135e-05,6.96844e-09,-4.93459e-13,-35169.5,-27.9366], Tmin=(981.652,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-266.519,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(661.001,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(CJCO) + radical(RCCJ)"""),
)

species(
    label = 'CCC[C](CC[CH]OC(C)=O)OO(18010)',
    structure = SMILES('CCC[C](CC[CH]OC(C)=O)OO'),
    E0 = (-302.528,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.44064,0.153247,-0.000167291,1.09139e-07,-3.05657e-11,-36163.9,51.1062], Tmin=(100,'K'), Tmax=(846.541,'K')), NASAPolynomial(coeffs=[12.9866,0.0803516,-3.81247e-05,7.4171e-09,-5.24991e-13,-38775.8,-20.751], Tmin=(846.541,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-302.528,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(661.001,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(C2CsJOOH) + radical(CCsJOC(O))"""),
)

species(
    label = 'CC[CH]C(CC[CH]OC(C)=O)OO(18011)',
    structure = SMILES('CC[CH]C(CC[CH]OC(C)=O)OO'),
    E0 = (-289.012,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.4628,0.151811,-0.00015536,9.05251e-08,-2.23465e-11,-34535.5,53.1897], Tmin=(100,'K'), Tmax=(956.994,'K')), NASAPolynomial(coeffs=[15.8709,0.0751773,-3.52382e-05,6.8417e-09,-4.8457e-13,-38044.3,-34.4529], Tmin=(956.994,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-289.012,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(661.001,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(CCJCOOH) + radical(CCsJOC(O))"""),
)

species(
    label = 'CCCC(CC[CH][O])OO(17462)',
    structure = SMILES('CCCC(CC[CH][O])OO'),
    E0 = (-70.4347,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,2750,2800,2850,1350,1500,750,1050,1375,1000,3025,407.5,1350,352.5,3615,1310,387.5,850,1000,1380,1390,370,380,2900,435,200,800,1000,1200,1400,1600],'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 = (146.184,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.590312,0.116872,-9.72251e-05,-8.20407e-09,5.32254e-11,-8321.76,39.241], Tmin=(100,'K'), Tmax=(521.994,'K')), NASAPolynomial(coeffs=[9.31624,0.0675691,-3.20149e-05,6.17245e-09,-4.32473e-13,-9718.52,-5.58476], Tmin=(521.994,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-70.4347,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(548.755,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCOJ) + radical(CCsJOH)"""),
)

species(
    label = 'CCCC(CC[CH]O[C]1CO1)OO(18012)',
    structure = SMILES('CCCC(CC[CH]O[C]1CO1)OO'),
    E0 = (-118.205,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.43876,0.164488,-0.000181905,1.10978e-07,-2.73549e-11,-13949.5,53.0644], Tmin=(100,'K'), Tmax=(985.096,'K')), NASAPolynomial(coeffs=[22.0455,0.061008,-2.43365e-05,4.34238e-09,-2.92652e-13,-18970.4,-69.4996], Tmin=(985.096,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-118.205,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(665.158,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + ring(Ethylene_oxide) + radical(CCsJOCs) + radical(Cs_P)"""),
)

species(
    label = '[CH2][C]1OC(CCC(CCC)OO)O1(18013)',
    structure = SMILES('[CH2][C]1OC(CCC(CCC)OO)O1'),
    E0 = (-128.103,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.52022,0.140282,-0.000114135,4.73003e-08,-8.03268e-12,-15170.6,51.9134], Tmin=(100,'K'), Tmax=(1369.66,'K')), NASAPolynomial(coeffs=[24.4361,0.0615595,-2.79235e-05,5.33866e-09,-3.73722e-13,-22554.9,-86.6156], Tmin=(1369.66,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-128.103,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(669.315,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + ring(Cyclobutane) + radical(Cs_P) + radical(CJCO)"""),
)

species(
    label = 'CCCC(CC=COC(C)=O)OO(18014)',
    structure = SMILES('CCCC(CC=COC(C)=O)OO'),
    E0 = (-581.046,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.71977,0.144188,-0.00012507,5.66007e-08,-1.04803e-11,-69639.1,50.1302], Tmin=(100,'K'), Tmax=(1272.95,'K')), NASAPolynomial(coeffs=[23.88,0.0606044,-2.65778e-05,5.0192e-09,-3.50048e-13,-76411.2,-84.6183], Tmin=(1272.95,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-581.046,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(665.158,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-O2d)(Cds-Cd)) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-CdsCsH) + group(Cds-OdCsOs) + group(Cds-CdsOsH)"""),
)

species(
    label = 'CH2(S)(23)',
    structure = SMILES('[CH2]'),
    E0 = (419.862,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1369.36,2789.41,2993.36],'cm^-1')),
    ],
    spinMultiplicity = 1,
    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=[4.19195,-0.00230793,8.0509e-06,-6.60123e-09,1.95638e-12,50484.3,-0.754589], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.28556,0.00460255,-1.97412e-06,4.09548e-10,-3.34695e-14,50922.4,8.67684], Tmin=(1000,'K'), Tmax=(3000,'K'))], Tmin=(200,'K'), Tmax=(3000,'K'), E0=(419.862,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2(S)""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH2]C(=O)O[CH]CCC(CC)OO(18015)',
    structure = SMILES('[CH2]C(=O)O[CH]CCC(CC)OO'),
    E0 = (-254.057,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,3000,3100,440,815,1455,1000,1380,1390,370,380,2900,435,300,800,800,800,800,800,1600,1600,1600,1600,1600],'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),
        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 = (174.194,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.06174,0.141068,-0.000148745,8.72358e-08,-2.13338e-11,-30344.2,48.5211], Tmin=(100,'K'), Tmax=(973.125,'K')), NASAPolynomial(coeffs=[16.7034,0.0639355,-2.98531e-05,5.78689e-09,-4.09576e-13,-33996.4,-41.4991], Tmin=(973.125,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-254.057,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(590.328,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(CJCO) + radical(CCsJOC(O))"""),
)

species(
    label = 'OH(5)',
    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]C(=O)OC1CCC(CCC)O1(18016)',
    structure = SMILES('[CH2]C(=O)OC1CCC(CCC)O1'),
    E0 = (-478.104,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (171.214,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.19413,0.0949901,-1.41448e-05,-4.5723e-08,2.37946e-11,-57298.6,42.3596], Tmin=(100,'K'), Tmax=(983.802,'K')), NASAPolynomial(coeffs=[19.4562,0.054909,-1.99373e-05,3.53935e-09,-2.44666e-13,-63485.3,-67.7216], Tmin=(983.802,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-478.104,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(631.9,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + ring(Tetrahydrofuran) + radical(CJCO)"""),
)

species(
    label = '[CH2]C(=O)OC([CH2])CC(CCC)OO(18017)',
    structure = SMILES('[CH2]C(=O)OC([CH2])CC(CCC)OO'),
    E0 = (-273.898,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,3000,3033.33,3066.67,3100,415,465,780,850,1435,1475,900,1100,1380,1383.33,1386.67,1390,370,373.333,376.667,380,2800,3000,430,440,300,800,800,800,800,800,1600,1600,1600,1600,1600],'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),
        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 = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.71154,0.157154,-0.000168349,1.02466e-07,-2.61794e-11,-32708.7,53.0381], Tmin=(100,'K'), Tmax=(931.605,'K')), NASAPolynomial(coeffs=[16.6513,0.0740153,-3.44821e-05,6.66794e-09,-4.70965e-13,-36316.3,-39.0042], Tmin=(931.605,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-273.898,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(661.001,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(CJCO) + radical(CJC(C)OC)"""),
)

species(
    label = 'CCCC(CCC1CC(=O)O1)OO(17871)',
    structure = SMILES('CCCC(CCC1CC(=O)O1)OO'),
    E0 = (-552.755,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.59572,0.128245,-8.71928e-05,2.56173e-08,-1.39865e-12,-66229.5,50.735], Tmin=(100,'K'), Tmax=(1131.75,'K')), NASAPolynomial(coeffs=[23.1832,0.0582778,-2.24852e-05,4.00934e-09,-2.72255e-13,-73418.7,-82.8067], Tmin=(1131.75,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-552.755,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(673.472,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + 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-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-OdCsOs) + ring(Beta-Propiolactone)"""),
)

species(
    label = '[CH2]C(=O)OC(O)CCC([O])CCC(18018)',
    structure = SMILES('[CH2]C(=O)OC(O)CCC([O])CCC'),
    E0 = (-513.14,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.10488,0.139845,-0.000124606,6.10385e-08,-1.26479e-11,-61501.4,53.6368], Tmin=(100,'K'), Tmax=(1122.79,'K')), NASAPolynomial(coeffs=[17.3014,0.0707078,-3.22408e-05,6.19546e-09,-4.36449e-13,-65859.2,-42.2349], Tmin=(1122.79,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-513.14,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(665.158,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(CJCO) + radical(CC(C)OJ)"""),
)

species(
    label = '[CH2]C([O])=O(1440)',
    structure = SMILES('[CH2]C([O])=O'),
    E0 = (-8.20105,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,841.694,844.034,844.61,844.694,845.141],'cm^-1')),
        HinderedRotor(inertia=(0.00480388,'amu*angstrom^2'), symmetry=1, barrier=(2.45209,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (58.0361,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.60873,0.0103835,4.164e-06,-6.72683e-09,1.73621e-12,-973.928,12.8424], Tmin=(100,'K'), Tmax=(1564.29,'K')), NASAPolynomial(coeffs=[5.70762,0.0133434,-6.65897e-06,1.2886e-09,-8.86347e-14,-2649.38,-1.47903], Tmin=(1564.29,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-8.20105,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(174.604,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(CJCO) + radical(CCOJ)"""),
)

species(
    label = '[CH]CCC(CCC)OO(17474)',
    structure = SMILES('[CH]CCC(CCC)OO'),
    E0 = (131.605,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,1380,1390,370,380,2900,435,200,800,960,1120,1280,1440,1600],'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 = (130.185,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.712022,0.105925,-9.11256e-05,4.29082e-08,-8.51487e-12,15996.1,37.3789], Tmin=(100,'K'), Tmax=(1171.5,'K')), NASAPolynomial(coeffs=[14.7379,0.0531728,-2.35826e-05,4.47195e-09,-3.12622e-13,12376.1,-39.6037], Tmin=(1171.5,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(131.605,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(523.812,'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-CsHHH) + group(Cs-CsHHH) + radical(CCJ2_triplet)"""),
)

species(
    label = 'CH2(19)',
    structure = SMILES('[CH2]'),
    E0 = (381.563,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1032.72,2936.3,3459],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (14.0266,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1197.29,'J/mol'), sigma=(3.8,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.8328,0.000224446,4.68033e-06,-6.04743e-09,2.59009e-12,45920.8,1.40666], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[3.16229,0.00281798,-7.56235e-07,5.05446e-11,5.65236e-15,46099.1,4.77656], Tmin=(1000,'K'), Tmax=(3000,'K'))], Tmin=(200,'K'), Tmax=(3000,'K'), E0=(381.563,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""CH2""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = 'CCCC(CC[CH]O[C]=O)OO(18019)',
    structure = SMILES('CCCC(CC[CH]O[C]=O)OO'),
    E0 = (-235.124,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,1855,455,950,3615,1310,387.5,850,1000,2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,1380,1390,370,380,2900,435,200,800,960,1120,1280,1440,1600],'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),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (174.194,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.49063,0.146688,-0.000158626,9.18119e-08,-2.15944e-11,-28048.4,48.3672], Tmin=(100,'K'), Tmax=(1023.49,'K')), NASAPolynomial(coeffs=[20.836,0.0555229,-2.50157e-05,4.78248e-09,-3.36341e-13,-32823.3,-64.7117], Tmin=(1023.49,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-235.124,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(590.328,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH) + radical((O)CJOCC) + radical(CCsJOC(O)H)"""),
)

species(
    label = '[CH]=C(O)O[CH]CCC(CCC)OO(18020)',
    structure = SMILES('[CH]=C(O)O[CH]CCC(CCC)OO'),
    E0 = (-121.487,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3120,650,792.5,1650,3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,1380,1390,370,380,2900,435,350,440,435,1725,2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,3615,1310,387.5,850,1000,200,800,960,1120,1280,1440,1600],'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),
        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 = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-4.3202,0.183454,-0.000214251,1.28549e-07,-3.05122e-11,-14312,52.5665], Tmin=(100,'K'), Tmax=(1028.75,'K')), NASAPolynomial(coeffs=[29.5284,0.0518437,-2.23538e-05,4.19304e-09,-2.92234e-13,-21276.4,-111.693], Tmin=(1028.75,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-121.487,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(661.001,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + radical(CCsJOC(O)) + radical(Cds_P)"""),
)

species(
    label = '[CH]=C([O])OCCCC(CCC)OO(18021)',
    structure = SMILES('[CH]C(=O)OCCCC(CCC)OO'),
    E0 = (-235.139,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2761.11,2772.22,2783.33,2794.44,2805.56,2816.67,2827.78,2838.89,2850,1425,1431.25,1437.5,1443.75,1450,1225,1237.5,1250,1262.5,1275,1270,1287.5,1305,1322.5,1340,700,725,750,775,800,300,325,350,375,400,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1310,387.5,850,1000,1380,1390,370,380,2900,435,300,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        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 = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.10734,0.142819,-0.000130546,6.71431e-08,-1.48092e-11,-28067.8,51.1288], Tmin=(100,'K'), Tmax=(1052.22,'K')), NASAPolynomial(coeffs=[15.4518,0.0760682,-3.53887e-05,6.85339e-09,-4.84808e-13,-31763.1,-34.4777], Tmin=(1052.22,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-235.139,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(661.001,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(CCJ2_triplet)"""),
)

species(
    label = 'C=C(O)O[CH][CH]CC(CCC)OO(18022)',
    structure = SMILES('[CH2][C](O)OC=CCC(CCC)OO'),
    E0 = (-199.88,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1277.5,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3025,975,1000,1300,1375,400,500,1630,1680,1380,1390,370,380,2900,435,360,370,350,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,3000,3100,440,815,1455,1000,3615,1310,387.5,850,1000,200,800,960,1120,1280,1440,1600],'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),
        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 = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.95821,0.165709,-0.000167765,8.62544e-08,-1.75396e-11,-23745.5,56.997], Tmin=(100,'K'), Tmax=(1194.57,'K')), NASAPolynomial(coeffs=[31.2415,0.0478432,-1.97639e-05,3.65784e-09,-2.53783e-13,-32155.3,-119.08], Tmin=(1194.57,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-199.88,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(661.001,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + radical(Cs_P) + radical(CJCO)"""),
)

species(
    label = 'C=C(O)O[CH]C[CH]C(CCC)OO(18023)',
    structure = SMILES('C=C(O)O[CH]C[CH]C(CCC)OO'),
    E0 = (-168.168,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3050,390,425,1340,1360,335,370,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,350,440,435,1725,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,3615,1310,387.5,850,1000,180,180,180,242.206,1483.43,1600,2933.33,3200],'cm^-1')),
        HinderedRotor(inertia=(0.150435,'amu*angstrom^2'), symmetry=1, barrier=(3.45879,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.150435,'amu*angstrom^2'), symmetry=1, barrier=(3.45879,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.150435,'amu*angstrom^2'), symmetry=1, barrier=(3.45879,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.150435,'amu*angstrom^2'), symmetry=1, barrier=(3.45879,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.150435,'amu*angstrom^2'), symmetry=1, barrier=(3.45879,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.150435,'amu*angstrom^2'), symmetry=1, barrier=(3.45879,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.150435,'amu*angstrom^2'), symmetry=1, barrier=(3.45879,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.150435,'amu*angstrom^2'), symmetry=1, barrier=(3.45879,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.150435,'amu*angstrom^2'), symmetry=1, barrier=(3.45879,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.150435,'amu*angstrom^2'), symmetry=1, barrier=(3.45879,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.150435,'amu*angstrom^2'), symmetry=1, barrier=(3.45879,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-4.17309,0.181363,-0.000211303,1.27327e-07,-3.04622e-11,-19932.8,53.9423], Tmin=(100,'K'), Tmax=(1019.06,'K')), NASAPolynomial(coeffs=[28.3473,0.0537145,-2.34125e-05,4.4106e-09,-3.07948e-13,-26560.9,-103.564], Tmin=(1019.06,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-168.168,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(661.001,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + radical(CCJCOOH) + radical(CCsJOC(O))"""),
)

species(
    label = 'C=C(O)O[CH]CC[C](CCC)OO(18024)',
    structure = SMILES('C=C(O)O[CH]CC[C](CCC)OO'),
    E0 = (-181.684,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,2950,3100,1380,975,1025,1650,360,370,350,350,440,435,1725,2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,3615,1310,387.5,850,1000,180,180,180,270.69,1455.66,1600,2933.33,3200],'cm^-1')),
        HinderedRotor(inertia=(0.149994,'amu*angstrom^2'), symmetry=1, barrier=(3.44866,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.149994,'amu*angstrom^2'), symmetry=1, barrier=(3.44866,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.149994,'amu*angstrom^2'), symmetry=1, barrier=(3.44866,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.149994,'amu*angstrom^2'), symmetry=1, barrier=(3.44866,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.149994,'amu*angstrom^2'), symmetry=1, barrier=(3.44866,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.149994,'amu*angstrom^2'), symmetry=1, barrier=(3.44866,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.149994,'amu*angstrom^2'), symmetry=1, barrier=(3.44866,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.149994,'amu*angstrom^2'), symmetry=1, barrier=(3.44866,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.149994,'amu*angstrom^2'), symmetry=1, barrier=(3.44866,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.149994,'amu*angstrom^2'), symmetry=1, barrier=(3.44866,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.149994,'amu*angstrom^2'), symmetry=1, barrier=(3.44866,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.96519,0.18061,-0.00021558,1.35941e-07,-3.43368e-11,-21569.2,51.1927], Tmin=(100,'K'), Tmax=(963.09,'K')), NASAPolynomial(coeffs=[25.2699,0.059184,-2.6454e-05,5.01981e-09,-3.50988e-13,-27200.2,-88.7493], Tmin=(963.09,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-181.684,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(661.001,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + radical(C2CsJOOH) + radical(CCsJOC(O))"""),
)

species(
    label = 'C=C(O)O[CH]CCC([CH]CC)OO(18025)',
    structure = SMILES('C=C(O)O[CH]CCC([CH]CC)OO'),
    E0 = (-168.168,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3050,390,425,1340,1360,335,370,2750,2800,2850,1350,1500,750,1050,1375,1000,3615,1277.5,1000,2950,3100,1380,975,1025,1650,1380,1390,370,380,2900,435,350,440,435,1725,2750,2770,2790,2810,2830,2850,1425,1437.5,1450,1225,1250,1275,1270,1305,1340,700,750,800,300,350,400,3615,1310,387.5,850,1000,180,180,180,242.206,1483.43,1600,2933.33,3200],'cm^-1')),
        HinderedRotor(inertia=(0.150435,'amu*angstrom^2'), symmetry=1, barrier=(3.45879,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.150435,'amu*angstrom^2'), symmetry=1, barrier=(3.45879,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.150435,'amu*angstrom^2'), symmetry=1, barrier=(3.45879,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.150435,'amu*angstrom^2'), symmetry=1, barrier=(3.45879,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.150435,'amu*angstrom^2'), symmetry=1, barrier=(3.45879,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.150435,'amu*angstrom^2'), symmetry=1, barrier=(3.45879,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.150435,'amu*angstrom^2'), symmetry=1, barrier=(3.45879,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.150435,'amu*angstrom^2'), symmetry=1, barrier=(3.45879,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.150435,'amu*angstrom^2'), symmetry=1, barrier=(3.45879,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.150435,'amu*angstrom^2'), symmetry=1, barrier=(3.45879,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.150435,'amu*angstrom^2'), symmetry=1, barrier=(3.45879,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-4.17309,0.181363,-0.000211303,1.27327e-07,-3.04622e-11,-19932.8,53.9423], Tmin=(100,'K'), Tmax=(1019.06,'K')), NASAPolynomial(coeffs=[28.3473,0.0537145,-2.34125e-05,4.4106e-09,-3.07948e-13,-26560.9,-103.564], Tmin=(1019.06,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-168.168,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(661.001,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + radical(CCJCOOH) + radical(CCsJOC(O))"""),
)

species(
    label = 'CCCC(CCC1C[C]([O])O1)OO(18026)',
    structure = SMILES('CCCC(CCC1C[C]([O])O1)OO'),
    E0 = (-121.889,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.31416,0.137897,-0.000120191,5.91681e-08,-1.22212e-11,-14431.7,51.0893], Tmin=(100,'K'), Tmax=(1139.53,'K')), NASAPolynomial(coeffs=[17.7151,0.0675906,-2.76444e-05,5.02537e-09,-3.43003e-13,-18996.5,-48.1566], Tmin=(1139.53,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-121.889,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(673.472,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsCs) + 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) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + ring(Oxetane) + radical(CCOJ) + radical(Cs_P)"""),
)

species(
    label = 'C=C(O)OC=CCC(CCC)OO(18027)',
    structure = SMILES('C=C(O)OC=CCC(CCC)OO'),
    E0 = (-418.3,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.3054,0.159169,-0.00016093,8.57193e-08,-1.84224e-11,-50045.5,51.6267], Tmin=(100,'K'), Tmax=(1119.91,'K')), NASAPolynomial(coeffs=[25.167,0.0574764,-2.4726e-05,4.64101e-09,-3.23578e-13,-56422.9,-88.9613], Tmin=(1119.91,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-418.3,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(665.158,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) + group(Cds-CdsHH)"""),
)

species(
    label = 'C=C1OC(CCC(CCC)OO)O1(17961)',
    structure = SMILES('C=C1OC(CCC(CCC)OO)O1'),
    E0 = (-416.04,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (188.221,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.47394,0.140858,-9.12942e-05,9.55757e-09,7.9765e-12,-49748.6,47.9505], Tmin=(100,'K'), Tmax=(1043.66,'K')), NASAPolynomial(coeffs=[32.672,0.0463109,-1.86282e-05,3.52531e-09,-2.52529e-13,-59689,-139.454], Tmin=(1043.66,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-416.04,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(673.472,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + ring(Cyclobutane)"""),
)

species(
    label = 'O(4)',
    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]O[CH]CCC(CCC)OO(17962)',
    structure = SMILES('C=[C]O[CH]CCC(CCC)OO'),
    E0 = (28.2979,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1685,370,3025,407.5,1350,352.5,2750,2800,2850,1350,1500,750,1050,1375,1000,2950,3100,1380,975,1025,1650,3615,1310,387.5,850,1000,2750,2764.29,2778.57,2792.86,2807.14,2821.43,2835.71,2850,1425,1433.33,1441.67,1450,1225,1241.67,1258.33,1275,1270,1293.33,1316.67,1340,700,733.333,766.667,800,300,333.333,366.667,400,1380,1390,370,380,2900,435,180,180,180,249.705,1475.61,1600,2933.33,3200],'cm^-1')),
        HinderedRotor(inertia=(0.149728,'amu*angstrom^2'), symmetry=1, barrier=(3.44254,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.149728,'amu*angstrom^2'), symmetry=1, barrier=(3.44254,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.149728,'amu*angstrom^2'), symmetry=1, barrier=(3.44254,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.149728,'amu*angstrom^2'), symmetry=1, barrier=(3.44254,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.149728,'amu*angstrom^2'), symmetry=1, barrier=(3.44254,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.149728,'amu*angstrom^2'), symmetry=1, barrier=(3.44254,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.149728,'amu*angstrom^2'), symmetry=1, barrier=(3.44254,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.149728,'amu*angstrom^2'), symmetry=1, barrier=(3.44254,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.149728,'amu*angstrom^2'), symmetry=1, barrier=(3.44254,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.149728,'amu*angstrom^2'), symmetry=1, barrier=(3.44254,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (172.222,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.13729,0.155906,-0.0001611,8.74307e-08,-1.90924e-11,3661.49,51.2545], Tmin=(100,'K'), Tmax=(1104.74,'K')), NASAPolynomial(coeffs=[24.8404,0.0546052,-2.35549e-05,4.4277e-09,-3.09014e-13,-2520.11,-86.5084], Tmin=(1104.74,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(28.2979,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(640.214,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(CCsJOC(O)) + radical(C=CJO)"""),
)

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 = (-277.838,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (-123.515,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (-150.929,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (-203.338,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (-159.091,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (-163.079,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (-131.395,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (-181.187,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (-231.395,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (-242.313,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (-217.044,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (-235.161,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (-235.161,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (-174.471,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (-200.806,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (-156.502,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (89.7504,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (-117.73,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (-128.103,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (-252.864,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (165.804,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (-223.446,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (-115.271,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (-269.553,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (-212.567,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (123.404,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (146.439,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (70.642,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (-190.83,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (-172.998,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (-107.375,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (3.73362,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (-61.8526,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (-121.889,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (-252.864,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS36',
    E0 = (-269.553,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS37',
    E0 = (271.303,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['C=C([O])O[CH]CCC(CCC)OO(17866)'],
    products = ['CH2CO(28)', 'CCCC(CCC=O)OO(17459)'],
    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])O[CH]CCC(CCC)OO(17866)'],
    products = ['[CH2]C1([O])OC1CCC(CCC)OO(17963)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(6.44049e+09,'s^-1'), n=0.679905, Ea=(154.323,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4_S;multiplebond_intra;radadd_intra_csHNd] for rate rule [R4_S_CO;carbonylbond_intra;radadd_intra_csHNd]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Exocyclic
Ea raised from 154.2 to 154.3 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction3',
    reactants = ['H(3)', '[CH2]C(=O)OC=CCC(CCC)OO(18000)'],
    products = ['C=C([O])O[CH]CCC(CCC)OO(17866)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(3.72e+08,'cm^3/(mol*s)'), n=1.477, Ea=(6.73624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 2825 used for Cds-CsH_Cds-OsH;HJ
Exact match found for rate rule [Cds-CsH_Cds-OsH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction4',
    reactants = ['C=[C][O](173)', 'CCCC(CCC=O)OO(17459)'],
    products = ['C=C([O])O[CH]CCC(CCC)OO(17866)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(35.8862,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction5',
    reactants = ['[CH2]C(CCC)OO(331)', '[CH2]C(=O)OC=C(3252)'],
    products = ['C=C([O])O[CH]CCC(CCC)OO(17866)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(1071,'cm^3/(mol*s)'), n=2.72, Ea=(34.4762,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 2780 used for Cds-HH_Cds-OsH;CsJ-CsHH
Exact match found for rate rule [Cds-HH_Cds-OsH;CsJ-CsHH]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction6',
    reactants = ['[CH2]C(=O)OC[CH]CC(CCC)OO(18001)'],
    products = ['C=C([O])O[CH]CCC(CCC)OO(17866)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(5.4e-20,'s^-1'), n=9.13, Ea=(108.784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 341 used for R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeO
Exact match found for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeO]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction7',
    reactants = ['[CH2]C(=O)OCC[CH]C(CCC)OO(18002)'],
    products = ['C=C([O])O[CH]CCC(CCC)OO(17866)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(2.73898e+09,'s^-1'), n=0.87, Ea=(139.955,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out_1H] for rate rule [R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeO]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['C=C([O])O[CH]CCC(CCC)OO(17866)'],
    products = ['[CH2]C(=O)OCCC[C](CCC)OO(18003)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(27900,'s^-1'), n=1.97, Ea=(96.6504,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [R4H_SSS;C_rad_out_H/NonDeO;Cs_H_out] for rate rule [R4H_SSS;C_rad_out_H/NonDeO;Cs_H_out_OOH/Cs]
Euclidian distance = 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['C=C([O])O[CH]CCC(CCC)OO(17866)'],
    products = ['CCCC(C[CH][CH]OC(C)=O)OO(18004)'],
    transitionState = 'TS9',
    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 = 'reaction10',
    reactants = ['[CH2]C(=O)OCCCC([CH]CC)OO(18005)'],
    products = ['C=C([O])O[CH]CCC(CCC)OO(17866)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(0.1016,'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_1H] for rate rule [R5H_CCC;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeO]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['C=C([O])O[CH]CCC(CCC)OO(17866)'],
    products = ['[CH2]C(=O)OCCCC(CCC)O[O](18006)'],
    transitionState = 'TS11',
    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_1H;XH_out] for rate rule [R6H_SSSSS;C_rad_out_H/NonDeO;O_H_out]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction12',
    reactants = ['C=C([O])O[CH]CCC(CCC)OO(17866)'],
    products = ['[CH2]C(=O)OCCCC(C[CH]C)OO(18007)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(25800,'s^-1'), n=1.67, Ea=(42.6768,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6H_SSSSS;C_rad_out_single;Cs_H_out_H/NonDeC] for rate rule [R6H_SSSSS;C_rad_out_H/NonDeO;Cs_H_out_H/NonDeC]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction13',
    reactants = ['C=C([O])O[CH]CCC(CCC)OO(17866)'],
    products = ['CCCC([CH]C[CH]OC(C)=O)OO(18008)'],
    transitionState = 'TS13',
    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 = 'reaction14',
    reactants = ['[CH2]CCC(CCCOC([CH2])=O)OO(18009)'],
    products = ['C=C([O])O[CH]CCC(CCC)OO(17866)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(6.58054e+06,'s^-1'), n=1.27667, Ea=(92.048,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7H;C_rad_out_2H;Cs_H_out_1H] for rate rule [R7H;C_rad_out_2H;Cs_H_out_H/NonDeO]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction15',
    reactants = ['C=C([O])O[CH]CCC(CCC)OO(17866)'],
    products = ['CCC[C](CC[CH]OC(C)=O)OO(18010)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(10848.6,'s^-1'), n=1.67907, Ea=(77.0321,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7Hall;C_rad_out_2H;Cs_H_out] for rate rule [R7HJ_3;C_rad_out_2H;Cs_H_out_OOH/Cs]
Euclidian distance = 2.2360679775
family: intra_H_migration"""),
)

reaction(
    label = 'reaction16',
    reactants = ['C=C([O])O[CH]CCC(CCC)OO(17866)'],
    products = ['CC[CH]C(CC[CH]OC(C)=O)OO(18011)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(3.73218e+06,'s^-1'), n=1.71, Ea=(121.336,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs)] for rate rule [R8Hall;C_rad_out_2H;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction17',
    reactants = ['C=[C][O](173)', 'CCCC(CC[CH][O])OO(17462)'],
    products = ['C=C([O])O[CH]CCC(CCC)OO(17866)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(7.46075e+06,'m^3/(mol*s)'), n=0.027223, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;Y_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -14.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction18',
    reactants = ['C=C([O])O[CH]CCC(CCC)OO(17866)'],
    products = ['CCCC(CC[CH]O[C]1CO1)OO(18012)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(3.95361e+10,'s^-1'), n=0.549916, Ea=(160.108,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_linear;multiplebond_intra;radadd_intra_cs2H] for rate rule [R3_CO;carbonyl_intra_Nd;radadd_intra_cs2H]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction19',
    reactants = ['C=C([O])O[CH]CCC(CCC)OO(17866)'],
    products = ['[CH2][C]1OC(CCC(CCC)OO)O1(18013)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(4.7342e+08,'s^-1'), n=0.920995, Ea=(149.735,'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
Ea raised from 147.3 to 149.7 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction20',
    reactants = ['C=C([O])O[CH]CCC(CCC)OO(17866)'],
    products = ['CCCC(CC=COC(C)=O)OO(18014)'],
    transitionState = 'TS20',
    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 = 'reaction21',
    reactants = ['CH2(S)(23)', '[CH2]C(=O)O[CH]CCC(CC)OO(18015)'],
    products = ['C=C([O])O[CH]CCC(CCC)OO(17866)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(1.31021e+06,'m^3/(mol*s)'), n=0.189, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;C_pri] for rate rule [carbene;C_pri/NonDeC]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: 1,2_Insertion_carbene
Ea raised from -1.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction22',
    reactants = ['C=C([O])O[CH]CCC(CCC)OO(17866)'],
    products = ['OH(5)', '[CH2]C(=O)OC1CCC(CCC)O1(18016)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(3.63e+10,'s^-1','*|/',1.41), n=0, Ea=(54.392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R4OO_SSS;C_sec_rad_intra;OOH] for rate rule [R4OO_SSS;C_rad/H/NonDeO_intra;OOH]
Euclidian distance = 1.0
family: Cyclic_Ether_Formation"""),
)

reaction(
    label = 'reaction23',
    reactants = ['[CH2]C(=O)OC([CH2])CC(CCC)OO(18017)'],
    products = ['C=C([O])O[CH]CCC(CCC)OO(17866)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(2.95289e+09,'s^-1'), n=1, Ea=(158.627,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [cCsCJ;CsJ-HH;C] + [cCs(-HR!H)CJ;CsJ;C] for rate rule [cCs(-HR!H)CJ;CsJ-HH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction24',
    reactants = ['C=C([O])O[CH]CCC(CCC)OO(17866)'],
    products = ['CCCC(CCC1CC(=O)O1)OO(17871)'],
    transitionState = 'TS24',
    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 = 'reaction25',
    reactants = ['C=C([O])O[CH]CCC(CCC)OO(17866)'],
    products = ['[CH2]C(=O)OC(O)CCC([O])CCC(18018)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(1e+10,'s^-1'), n=0, Ea=(65.2704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R4OOH_SSS;C_rad_out_1H] for rate rule [R4OOH_SSS;C_rad_out_H/NonDeO]
Euclidian distance = 1.0
family: intra_OH_migration"""),
)

reaction(
    label = 'reaction26',
    reactants = ['[CH2]C([O])=O(1440)', '[CH]CCC(CCC)OO(17474)'],
    products = ['C=C([O])O[CH]CCC(CCC)OO(17866)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(2711.41,'m^3/(mol*s)'), n=1.40819, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;Birad] for rate rule [O_rad/OneDe;Birad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Birad_R_Recombination
Ea raised from -12.0 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction27',
    reactants = ['CH2(19)', 'CCCC(CC[CH]O[C]=O)OO(18019)'],
    products = ['C=C([O])O[CH]CCC(CCC)OO(17866)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(1.06732e+06,'m^3/(mol*s)'), n=0.472793, 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 -3.5 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction28',
    reactants = ['[CH]=C(O)O[CH]CCC(CCC)OO(18020)'],
    products = ['C=C([O])O[CH]CCC(CCC)OO(17866)'],
    transitionState = 'TS28',
    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 = 'reaction29',
    reactants = ['[CH]=C([O])OCCCC(CCC)OO(18021)'],
    products = ['C=C([O])O[CH]CCC(CCC)OO(17866)'],
    transitionState = 'TS29',
    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 = 'reaction30',
    reactants = ['C=C(O)O[CH][CH]CC(CCC)OO(18022)'],
    products = ['C=C([O])O[CH]CCC(CCC)OO(17866)'],
    transitionState = 'TS30',
    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 = 'reaction31',
    reactants = ['C=C(O)O[CH]C[CH]C(CCC)OO(18023)'],
    products = ['C=C([O])O[CH]CCC(CCC)OO(17866)'],
    transitionState = 'TS31',
    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 = 'reaction32',
    reactants = ['C=C(O)O[CH]CC[C](CCC)OO(18024)'],
    products = ['C=C([O])O[CH]CCC(CCC)OO(17866)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(2.46277e+08,'s^-1'), n=1.29592, Ea=(185.417,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;C_rad_out_NonDe;XH_out] for rate rule [R7HJ_3;C_rad_out_NDMustO;O_H_out]
Euclidian distance = 2.44948974278
family: intra_H_migration"""),
)

reaction(
    label = 'reaction33',
    reactants = ['C=C(O)O[CH]CCC([CH]CC)OO(18025)'],
    products = ['C=C([O])O[CH]CCC(CCC)OO(17866)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(423.689,'s^-1'), n=2.58367, Ea=(106.315,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;C_rad_out_H/NonDeC;O_H_out] for rate rule [R8Hall;C_rad_out_H/NonDeC;O_H_out]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction34',
    reactants = ['C=C([O])O[CH]CCC(CCC)OO(17866)'],
    products = ['CCCC(CCC1C[C]([O])O1)OO(18026)'],
    transitionState = 'TS34',
    kinetics = Arrhenius(A=(5.16207e+08,'s^-1'), n=0.911389, Ea=(155.949,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R4_S_D;doublebond_intra;radadd_intra_csHCs]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic
Ea raised from 152.8 to 155.9 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction35',
    reactants = ['C=C([O])O[CH]CCC(CCC)OO(17866)'],
    products = ['C=C(O)OC=CCC(CCC)OO(18027)'],
    transitionState = 'TS35',
    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 = 'reaction36',
    reactants = ['C=C([O])O[CH]CCC(CCC)OO(17866)'],
    products = ['C=C1OC(CCC(CCC)OO)O1(17961)'],
    transitionState = 'TS36',
    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 = 'reaction37',
    reactants = ['O(4)', 'C=[C]O[CH]CCC(CCC)OO(17962)'],
    products = ['C=C([O])O[CH]CCC(CCC)OO(17866)'],
    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."""),
)

network(
    label = '3200',
    isomers = [
        'C=C([O])O[CH]CCC(CCC)OO(17866)',
    ],
    reactants = [
        ('CH2CO(28)', 'CCCC(CCC=O)OO(17459)'),
    ],
    bathGas = {
        'N2': 0.5,
        'Ne': 0.5,
    },
)

pressureDependence(
    label = '3200',
    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,
)

