species(
    label = 'S(687)(686)',
    structure = SMILES('[O]OCC1C=CC=CC1'),
    E0 = (120.303,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4401.9,'J/mol'), sigma=(7.21213,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=687.57 K, Pc=26.63 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.607903,0.0593358,1.08894e-07,-4.04328e-08,1.89572e-11,14604.6,27.6698], Tmin=(100,'K'), Tmax=(1007.11,'K')), NASAPolynomial(coeffs=[15.8776,0.0333906,-1.29344e-05,2.41587e-09,-1.72619e-13,9769.1,-54.8428], Tmin=(1007.11,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(120.303,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cyclohexadiene) + radical(ROOJ)"""),
)

species(
    label = 'S(685)(684)',
    structure = SMILES('[O]OCC1=CC=CCC1'),
    E0 = (119.691,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4472.81,'J/mol'), sigma=(7.29548,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=698.64 K, Pc=26.14 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.590782,0.0619351,-1.24946e-05,-2.38277e-08,1.22502e-11,14529.5,28.2351], Tmin=(100,'K'), Tmax=(1042.29,'K')), NASAPolynomial(coeffs=[14.6433,0.035571,-1.42234e-05,2.65195e-09,-1.87196e-13,10102.9,-47.3251], Tmin=(1042.29,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(119.691,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cyclohexadiene) + radical(ROOJ)"""),
)

species(
    label = 'S(686)(685)',
    structure = SMILES('[CH]1C=C2CCC1OOC2'),
    E0 = (12.0126,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4312.97,'J/mol'), sigma=(7.20998,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=673.68 K, Pc=26.11 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.975513,0.101072,-9.60461e-05,4.61804e-08,-8.79394e-12,1630.89,-2.03937], Tmin=(100,'K'), Tmax=(1271,'K')), NASAPolynomial(coeffs=[21.5663,0.0301311,-1.23248e-05,2.26742e-09,-1.56575e-13,-4099.32,-116.196], Tmin=(1271,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(12.0126,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Cyclohexane) + ring(Cycloheptane) + ring(Cyclohexene) + radical(C=CCJCO)"""),
)

species(
    label = 'S(684)(683)',
    structure = SMILES('C=C1C=CC(CC1)O[O]'),
    E0 = (99.4946,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,2950,3100,1380,975,1025,1650,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4400.73,'J/mol'), sigma=(7.16926,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=687.38 K, Pc=27.1 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.688355,0.0489311,4.89017e-05,-9.72672e-08,3.95319e-11,12106.9,24.8017], Tmin=(100,'K'), Tmax=(996.171,'K')), NASAPolynomial(coeffs=[19.3555,0.0319847,-1.29292e-05,2.56793e-09,-1.93082e-13,5509.43,-79.6317], Tmin=(996.171,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(99.4946,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(428.195,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclohexane) + radical(ROOJ)"""),
)

species(
    label = 'S(688)(687)',
    structure = SMILES('[CH]1CC2C=CC1OOC2'),
    E0 = (95.7857,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4239.59,'J/mol'), sigma=(7.12483,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=662.21 K, Pc=26.6 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.896182,0.0959404,-8.78593e-05,4.03931e-08,-7.31382e-12,11706.4,3.19365], Tmin=(100,'K'), Tmax=(1339.81,'K')), NASAPolynomial(coeffs=[22.2568,0.0268174,-1.04719e-05,1.88648e-09,-1.28745e-13,5502.33,-115.279], Tmin=(1339.81,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(95.7857,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Cyclohexane) + ring(Cycloheptane) + ring(Cyclohexene) + radical(CCJCOOH)"""),
)

species(
    label = 'S(689)(688)',
    structure = SMILES('[CH]1C2CC=CC1OOC2'),
    E0 = (143.186,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4239.59,'J/mol'), sigma=(7.12483,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=662.21 K, Pc=26.6 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.3809,0.0360673,6.62453e-05,-1.01752e-07,3.78168e-11,17334.3,22.5083], Tmin=(100,'K'), Tmax=(1025.12,'K')), NASAPolynomial(coeffs=[14.2177,0.0395109,-1.71241e-05,3.40588e-09,-2.51573e-13,11889.7,-53.4595], Tmin=(1025.12,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(143.186,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s3_6_6_ene_1) + radical(CCJCOOH)"""),
)

species(
    label = 'C=CC=CC=CCO[O](3375)',
    structure = SMILES('C=CC=CC=CCO[O]'),
    E0 = (180.041,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2950,3100,1380,975,1025,1650,2995,3002.5,3010,3017.5,3025,975,981.25,987.5,993.75,1000,1300,1318.75,1337.5,1356.25,1375,400,425,450,475,500,1630,1642.5,1655,1667.5,1680,2750,2850,1437.5,1250,1305,750,350,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.758502,'amu*angstrom^2'), symmetry=1, barrier=(17.4395,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.758255,'amu*angstrom^2'), symmetry=1, barrier=(17.4338,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.758887,'amu*angstrom^2'), symmetry=1, barrier=(17.4483,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.758502,'amu*angstrom^2'), symmetry=1, barrier=(17.4395,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4211.59,'J/mol'), sigma=(6.78269,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=657.84 K, Pc=30.63 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.530132,0.0884158,-7.94105e-05,3.6772e-08,-6.74569e-12,21826.5,33.9782], Tmin=(100,'K'), Tmax=(1321.95,'K')), NASAPolynomial(coeffs=[19.725,0.0271263,-9.86519e-06,1.69942e-09,-1.12862e-13,16471.3,-69.3941], Tmin=(1321.95,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(180.041,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(415.724,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(ROOJ)"""),
)

species(
    label = 'O2(2)(2)',
    structure = SMILES('[O][O]'),
    E0 = (-8.62178,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1483.7],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (31.9988,'amu'),
    collisionModel = TransportData(shapeIndex=1, epsilon=(887.157,'J/mol'), sigma=(3.467,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""PrimaryTransportLibrary"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.53764,-0.00122828,5.36759e-06,-4.93128e-09,1.45955e-12,-1037.99,4.6718], Tmin=(100,'K'), Tmax=(1087.71,'K')), NASAPolynomial(coeffs=[3.16427,0.00169454,-8.00335e-07,1.5903e-10,-1.14891e-14,-1048.45,6.08303], Tmin=(1087.71,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-8.62178,'kJ/mol'), Cp0=(29.1007,'J/(mol*K)'), CpInf=(37.4151,'J/(mol*K)'), label="""O2""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = '[CH2]C=CC=CC=C(878)',
    structure = SMILES('[CH2]C=CC=CC=C'),
    E0 = (227.723,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2995,3002.5,3010,3017.5,3025,975,981.25,987.5,993.75,1000,1300,1318.75,1337.5,1356.25,1375,400,425,450,475,500,1630,1642.5,1655,1667.5,1680,2950,3100,1380,975,1025,1650,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.25006,'amu*angstrom^2'), symmetry=1, barrier=(28.7412,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.25053,'amu*angstrom^2'), symmetry=1, barrier=(28.7522,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.25141,'amu*angstrom^2'), symmetry=1, barrier=(28.7724,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (93.1464,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3523.79,'J/mol'), sigma=(5.9032,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=550.41 K, Pc=38.87 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.00079,0.0483141,2.14318e-05,-6.83305e-08,3.15739e-11,27512.9,24.0661], Tmin=(100,'K'), Tmax=(942.067,'K')), NASAPolynomial(coeffs=[17.7907,0.0213084,-6.07919e-06,1.03578e-09,-7.56115e-14,22384.4,-66.3629], Tmin=(942.067,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(227.723,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(369.994,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=CC=CCJ)"""),
)

species(
    label = 'C7H9(681)(680)',
    structure = SMILES('[CH2]C1C=CC=CC1'),
    E0 = (261.703,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,3000,3100,440,815,1455,1000,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (93.1464,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3742.82,'J/mol'), sigma=(6.34669,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=584.62 K, Pc=33.22 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.82631,0.0272134,7.13031e-05,-1.12056e-07,4.50946e-11,31572.6,20.8531], Tmin=(100,'K'), Tmax=(947.537,'K')), NASAPolynomial(coeffs=[14.6403,0.0250914,-7.61175e-06,1.35303e-09,-1.00266e-13,26811.2,-52.5879], Tmin=(947.537,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(261.703,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(378.308,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cyclohexadiene) + radical(Isobutyl)"""),
)

species(
    label = 'HO2(8)(9)',
    structure = SMILES('[O]O'),
    E0 = (2.67648,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1112.81,1388.53,3298.45],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (33.0067,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(892.977,'J/mol'), sigma=(3.458,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[4.02956,-0.00263985,1.5223e-05,-1.71671e-08,6.26738e-12,322.677,4.84428], Tmin=(100,'K'), Tmax=(923.913,'K')), NASAPolynomial(coeffs=[4.15133,0.00191146,-4.11274e-07,6.34957e-11,-4.86385e-15,83.4208,3.09341], Tmin=(923.913,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(2.67648,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(58.2013,'J/(mol*K)'), label="""HO2""", comment="""Thermo library: BurkeH2O2"""),
)

species(
    label = 'C7H8(690)(689)',
    structure = SMILES('C=C1C=CC=CC1'),
    E0 = (169.147,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,2950,3100,1380,975,1025,1650,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (92.1384,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3784.18,'J/mol'), sigma=(6.18258,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=591.08 K, Pc=36.33 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.88913,0.0328299,3.37063e-05,-5.81883e-08,2.16785e-11,20431.4,16.995], Tmin=(100,'K'), Tmax=(1043.73,'K')), NASAPolynomial(coeffs=[10.5104,0.0329227,-1.40442e-05,2.72618e-09,-1.97113e-13,16827,-33.6119], Tmin=(1043.73,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(169.147,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(357.522,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(13cyclohexadiene5methylene)"""),
)

species(
    label = 'C7H9(682)(681)',
    structure = SMILES('C=C1[CH]C=CCC1'),
    E0 = (167.661,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (93.1464,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3775.14,'J/mol'), sigma=(6.40398,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=589.67 K, Pc=32.62 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.44032,0.00354784,0.0001505,-1.92761e-07,7.19358e-11,20248.9,17.5205], Tmin=(100,'K'), Tmax=(966.749,'K')), NASAPolynomial(coeffs=[15.3585,0.0286008,-1.01769e-05,2.03754e-09,-1.60012e-13,14082.7,-63.3387], Tmin=(966.749,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(167.661,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(382.466,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclohexane) + radical(C=CCJC=C)"""),
)

species(
    label = '[CH]=CC=CC=C(3632)',
    structure = SMILES('[CH]=CC=CC=C'),
    E0 = (392.789,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2995,3005,3015,3025,975,983.333,991.667,1000,1300,1325,1350,1375,400,433.333,466.667,500,1630,1646.67,1663.33,1680,3120,650,792.5,1650,180],'cm^-1')),
        HinderedRotor(inertia=(1.1072,'amu*angstrom^2'), symmetry=1, barrier=(25.4567,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.10579,'amu*angstrom^2'), symmetry=1, barrier=(25.4242,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (79.1198,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.31285,0.0449348,2.88003e-06,-4.44384e-08,2.28046e-11,47351.4,20.6785], Tmin=(100,'K'), Tmax=(937.294,'K')), NASAPolynomial(coeffs=[17.2005,0.0128924,-3.06901e-06,4.97417e-10,-3.78225e-14,42802.3,-63.3206], Tmin=(937.294,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(392.789,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(299.321,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(Cds_P)"""),
)

species(
    label = '[CH2]O[O](1428)',
    structure = SMILES('[CH2]O[O]'),
    E0 = (206.805,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2219.2,2221.31],'cm^-1')),
        HinderedRotor(inertia=(0.156598,'amu*angstrom^2'), symmetry=1, barrier=(14.2064,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (46.0254,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.45042,0.0115293,-8.64543e-06,3.98163e-09,-7.73155e-13,24893.2,10.7919], Tmin=(100,'K'), Tmax=(1212.82,'K')), NASAPolynomial(coeffs=[5.07483,0.00617178,-2.01911e-06,3.39169e-10,-2.23136e-14,24499.1,2.64172], Tmin=(1212.82,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(206.805,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(149.66,'J/(mol*K)'), comment="""Thermo library: Klippenstein_Glarborg2016 + radical(ROOJ) + radical(CsJOOH)"""),
)

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

species(
    label = 'C=CC=CC=C[CH]O[O](2709)',
    structure = SMILES('[CH2]C=CC=CC=CO[O]'),
    E0 = (295.43,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2995,3001,3007,3013,3019,3025,975,980,985,990,995,1000,1300,1315,1330,1345,1360,1375,400,420,440,460,480,500,1630,1640,1650,1660,1670,1680,3000,3100,440,815,1455,1000,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.963415,'amu*angstrom^2'), symmetry=1, barrier=(22.1508,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.967059,'amu*angstrom^2'), symmetry=1, barrier=(22.2346,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.967316,'amu*angstrom^2'), symmetry=1, barrier=(22.2405,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.964302,'amu*angstrom^2'), symmetry=1, barrier=(22.1712,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.10539,0.0763114,-3.87843e-05,-1.52045e-08,1.47362e-11,35692.7,33.3903], Tmin=(100,'K'), Tmax=(939.008,'K')), NASAPolynomial(coeffs=[21.0113,0.0211051,-6.10174e-06,9.99127e-10,-6.95362e-14,30195,-75.3133], Tmin=(939.008,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(295.43,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(ROOJ) + radical(C=CC=CCJ)"""),
)

species(
    label = 'C=CC=CC=[C]CO[O](7515)',
    structure = SMILES('C=CC=CC=[C]CO[O]'),
    E0 = (417.883,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,1685,370,2950,3100,1380,975,1025,1650,2995,3005,3015,3025,975,983.333,991.667,1000,1300,1325,1350,1375,400,433.333,466.667,500,1630,1646.67,1663.33,1680,2750,2850,1437.5,1250,1305,750,350,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.719765,'amu*angstrom^2'), symmetry=1, barrier=(16.5488,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.719634,'amu*angstrom^2'), symmetry=1, barrier=(16.5458,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.719605,'amu*angstrom^2'), symmetry=1, barrier=(16.5451,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.719661,'amu*angstrom^2'), symmetry=1, barrier=(16.5464,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.179441,0.0885849,-8.91753e-05,4.72789e-08,-1.0029e-11,50413.1,33.1881], Tmin=(100,'K'), Tmax=(1141.6,'K')), NASAPolynomial(coeffs=[16.6035,0.0297794,-1.19077e-05,2.15622e-09,-1.47451e-13,46581.2,-50.0026], Tmin=(1141.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(417.883,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(ROOJ) + radical(Cds_S)"""),
)

species(
    label = 'CH2CHCHCH(913)',
    structure = SMILES('[CH]=CC=C'),
    E0 = (346.45,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,2995,3025,975,1000,1300,1375,400,500,1630,1680,3120,650,792.5,1650],'cm^-1')),
        HinderedRotor(inertia=(1.31937,'amu*angstrom^2'), symmetry=1, barrier=(30.3349,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (53.0825,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.64255,0.0163337,3.86225e-05,-6.71377e-08,2.83603e-11,41729.6,13.282], Tmin=(100,'K'), Tmax=(937.724,'K')), NASAPolynomial(coeffs=[12.9705,0.00669127,-1.0007e-06,1.67602e-10,-1.71436e-14,38279.7,-43.9476], Tmin=(937.724,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(346.45,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(203.705,'J/(mol*K)'), label="""CH2CHCHCH""", comment="""Thermo library: DFT_QCI_thermo"""),
)

species(
    label = '[CH]=CCO[O](2607)',
    structure = SMILES('[CH]=CCO[O]'),
    E0 = (329.273,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,3010,987.5,1337.5,450,1655,3120,650,792.5,1650,2750,2850,1437.5,1250,1305,750,350],'cm^-1')),
        HinderedRotor(inertia=(0.376082,'amu*angstrom^2'), symmetry=1, barrier=(8.64688,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.375142,'amu*angstrom^2'), symmetry=1, barrier=(8.62525,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (72.0627,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.96452,0.0519072,-9.03046e-05,8.42143e-08,-2.96214e-11,39668.9,18.753], Tmin=(100,'K'), Tmax=(878.278,'K')), NASAPolynomial(coeffs=[5.14607,0.0210528,-9.65991e-06,1.78528e-09,-1.19369e-13,39741.2,7.40998], Tmin=(878.278,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(329.273,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(245.277,'J/(mol*K)'), comment="""Thermo library: DFT_QCI_thermo + radical(ROOJ) + radical(Cds_P)"""),
)

species(
    label = 'C=CC=C[C]=CCO[O](7516)',
    structure = SMILES('[CH2]C=CC=C=CCO[O]'),
    E0 = (350.878,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([540,610,2055,492.5,1135,1000,2995,3005,3015,3025,975,983.333,991.667,1000,1300,1325,1350,1375,400,433.333,466.667,500,1630,1646.67,1663.33,1680,3000,3100,440,815,1455,1000,2750,2850,1437.5,1250,1305,750,350,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.578322,'amu*angstrom^2'), symmetry=1, barrier=(13.2968,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.576746,'amu*angstrom^2'), symmetry=1, barrier=(13.2605,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.25414,'amu*angstrom^2'), symmetry=1, barrier=(28.8352,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(3.09507,'amu*angstrom^2'), symmetry=1, barrier=(71.1618,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.196724,0.081144,-7.25476e-05,3.51643e-08,-6.99544e-12,42339.9,32.9521], Tmin=(100,'K'), Tmax=(1194.67,'K')), NASAPolynomial(coeffs=[14.0868,0.0346369,-1.4154e-05,2.57846e-09,-1.76391e-13,39021.1,-36.5299], Tmin=(1194.67,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(350.878,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cdd-CdsCds) + radical(C=CC=CCJ) + radical(ROOJ)"""),
)

species(
    label = 'C2H3(28)(29)',
    structure = SMILES('[CH]=C'),
    E0 = (286.361,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3100,1380,975,1025,1650,677.08,1086.68,3788.01],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (27.0452,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(1737.73,'J/mol'), sigma=(4.1,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=1.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.36378,0.000265766,2.79621e-05,-3.72987e-08,1.5159e-11,34475,7.9151], Tmin=(200,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[4.15027,0.00754021,-2.62998e-06,4.15974e-10,-2.45408e-14,33856.6,1.72812], Tmin=(1000,'K'), Tmax=(6000,'K'))], Tmin=(200,'K'), Tmax=(6000,'K'), E0=(286.361,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(108.088,'J/(mol*K)'), label="""C2H3""", comment="""Thermo library: Klippenstein_Glarborg2016"""),
)

species(
    label = '[CH]=CC=CCO[O](2610)',
    structure = SMILES('[CH]=CC=CCO[O]'),
    E0 = (375.366,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,3120,650,792.5,1650,2750,2850,1437.5,1250,1305,750,350,180],'cm^-1')),
        HinderedRotor(inertia=(0.660561,'amu*angstrom^2'), symmetry=1, barrier=(15.1876,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.663518,'amu*angstrom^2'), symmetry=1, barrier=(15.2556,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.663598,'amu*angstrom^2'), symmetry=1, barrier=(15.2574,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (98.0999,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.10283,0.0626934,-6.20181e-05,3.29906e-08,-7.11315e-12,45251.3,25.8806], Tmin=(100,'K'), Tmax=(1115.62,'K')), NASAPolynomial(coeffs=[11.9293,0.0238755,-9.82536e-06,1.80133e-09,-1.23872e-13,42835.7,-27.5351], Tmin=(1115.62,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(375.366,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(295.164,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(Cds_P) + radical(ROOJ)"""),
)

species(
    label = 'C=C[C]=CC=CCO[O](7517)',
    structure = SMILES('C=C[C]=CC=CCO[O]'),
    E0 = (379.037,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,1685,370,2950,3100,1380,975,1025,1650,2995,3005,3015,3025,975,983.333,991.667,1000,1300,1325,1350,1375,400,433.333,466.667,500,1630,1646.67,1663.33,1680,2750,2850,1437.5,1250,1305,750,350,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.871878,'amu*angstrom^2'), symmetry=1, barrier=(20.0462,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.874796,'amu*angstrom^2'), symmetry=1, barrier=(20.1133,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.875896,'amu*angstrom^2'), symmetry=1, barrier=(20.1386,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.871949,'amu*angstrom^2'), symmetry=1, barrier=(20.0478,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.267583,0.0910412,-9.53111e-05,5.33514e-08,-1.19376e-11,45743.7,32.6274], Tmin=(100,'K'), Tmax=(1086.71,'K')), NASAPolynomial(coeffs=[16.1868,0.0304747,-1.17096e-05,2.06372e-09,-1.38674e-13,42167.5,-48.1238], Tmin=(1086.71,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(379.037,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(ROOJ) + radical(C=CJC=C)"""),
)

species(
    label = 'C=CC=[C]C=CCO[O](7518)',
    structure = SMILES('C=CC=C=C[CH]CO[O]'),
    E0 = (356.428,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([540,610,2055,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,2950,3100,1380,975,1025,1650,2750,2850,1437.5,1250,1305,750,350,492.5,1135,1000,3025,407.5,1350,352.5,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.17556,'amu*angstrom^2'), symmetry=1, barrier=(27.0284,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.17202,'amu*angstrom^2'), symmetry=1, barrier=(26.9471,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.1763,'amu*angstrom^2'), symmetry=1, barrier=(27.0455,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.18033,'amu*angstrom^2'), symmetry=1, barrier=(27.1381,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.384966,0.0943365,-9.59507e-05,5.08185e-08,-1.07887e-11,43028.1,30.7384], Tmin=(100,'K'), Tmax=(1137.46,'K')), NASAPolynomial(coeffs=[17.3805,0.0318627,-1.35653e-05,2.53266e-09,-1.76132e-13,38986.5,-57.258], Tmin=(1137.46,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(356.428,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(ROOJ) + radical(C=CCJCO)"""),
)

species(
    label = 'C=[C]C=CC=CCO[O](7519)',
    structure = SMILES('C=C=CC=C[CH]CO[O]'),
    E0 = (356.428,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([540,610,2055,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,2950,3100,1380,975,1025,1650,2750,2850,1437.5,1250,1305,750,350,492.5,1135,1000,3025,407.5,1350,352.5,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.17556,'amu*angstrom^2'), symmetry=1, barrier=(27.0284,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.17202,'amu*angstrom^2'), symmetry=1, barrier=(26.9471,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.1763,'amu*angstrom^2'), symmetry=1, barrier=(27.0455,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.18033,'amu*angstrom^2'), symmetry=1, barrier=(27.1381,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.384966,0.0943365,-9.59507e-05,5.08185e-08,-1.07887e-11,43028.1,30.7384], Tmin=(100,'K'), Tmax=(1137.46,'K')), NASAPolynomial(coeffs=[17.3805,0.0318627,-1.35653e-05,2.53266e-09,-1.76132e-13,38986.5,-57.258], Tmin=(1137.46,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(356.428,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(ROOJ) + radical(C=CCJCO)"""),
)

species(
    label = '[CH]=CC=CC=CCO[O](7520)',
    structure = SMILES('[CH]=CC=CC=CCO[O]'),
    E0 = (427.138,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2995,3002.5,3010,3017.5,3025,975,981.25,987.5,993.75,1000,1300,1318.75,1337.5,1356.25,1375,400,425,450,475,500,1630,1642.5,1655,1667.5,1680,3120,650,792.5,1650,2750,2850,1437.5,1250,1305,750,350,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.785647,'amu*angstrom^2'), symmetry=1, barrier=(18.0636,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.782356,'amu*angstrom^2'), symmetry=1, barrier=(17.9879,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.78162,'amu*angstrom^2'), symmetry=1, barrier=(17.971,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.781801,'amu*angstrom^2'), symmetry=1, barrier=(17.9752,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.406161,0.0896966,-8.86566e-05,4.51626e-08,-9.09206e-12,51537.5,33.9309], Tmin=(100,'K'), Tmax=(1209.61,'K')), NASAPolynomial(coeffs=[18.8087,0.0261571,-9.86449e-06,1.73771e-09,-1.17224e-13,46889,-62.4263], Tmin=(1209.61,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(427.138,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(390.78,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(Cds_P) + radical(ROOJ)"""),
)

species(
    label = 'C=CCC=CC=CO[O](7522)',
    structure = SMILES('C=CCC=CC=CO[O]'),
    E0 = (208.229,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2950,3100,1380,975,1025,1650,2995,3002.5,3010,3017.5,3025,975,981.25,987.5,993.75,1000,1300,1318.75,1337.5,1356.25,1375,400,425,450,475,500,1630,1642.5,1655,1667.5,1680,2750,2850,1437.5,1250,1305,750,350,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.656674,'amu*angstrom^2'), symmetry=1, barrier=(15.0982,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.656424,'amu*angstrom^2'), symmetry=1, barrier=(15.0925,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.656152,'amu*angstrom^2'), symmetry=1, barrier=(15.0862,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.656409,'amu*angstrom^2'), symmetry=1, barrier=(15.0921,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.207589,0.081043,-5.59304e-05,9.44956e-09,3.69205e-12,25205.7,35.2216], Tmin=(100,'K'), Tmax=(1001.51,'K')), NASAPolynomial(coeffs=[19.0234,0.027269,-9.89052e-06,1.76762e-09,-1.23004e-13,20198.5,-63.3533], Tmin=(1001.51,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(208.229,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(415.724,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + group(Cds-CdsHH) + radical(ROOJ)"""),
)

species(
    label = 'CC=CC=C=CCO[O](7523)',
    structure = SMILES('CC=CC=C=CCO[O]'),
    E0 = (232.823,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([540,610,2055,492.5,1135,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2995,3005,3015,3025,975,983.333,991.667,1000,1300,1325,1350,1375,400,433.333,466.667,500,1630,1646.67,1663.33,1680,2750,2850,1437.5,1250,1305,750,350,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.657434,'amu*angstrom^2'), symmetry=1, barrier=(15.1157,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.657637,'amu*angstrom^2'), symmetry=1, barrier=(15.1204,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.657836,'amu*angstrom^2'), symmetry=1, barrier=(15.1249,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.65867,'amu*angstrom^2'), symmetry=1, barrier=(15.1441,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.164926,0.0870082,-8.47521e-05,4.63536e-08,-1.05917e-11,28138,31.5174], Tmin=(100,'K'), Tmax=(1037.71,'K')), NASAPolynomial(coeffs=[12.1749,0.040714,-1.7834e-05,3.36263e-09,-2.34521e-13,25645.4,-26.8683], Tmin=(1037.71,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(232.823,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(415.724,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cdd-CdsCds) + radical(ROOJ)"""),
)

species(
    label = 'C=C=CC=CCCO[O](7524)',
    structure = SMILES('C=C=CC=CCCO[O]'),
    E0 = (239.511,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2950,3100,1380,975,1025,1650,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,540,610,2055,2750,2783.33,2816.67,2850,1425,1450,1225,1275,1270,1340,700,800,300,400,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.716399,'amu*angstrom^2'), symmetry=1, barrier=(16.4714,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.71598,'amu*angstrom^2'), symmetry=1, barrier=(16.4618,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.716412,'amu*angstrom^2'), symmetry=1, barrier=(16.4717,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.716219,'amu*angstrom^2'), symmetry=1, barrier=(16.4673,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.123642,0.0898731,-8.64236e-05,4.46793e-08,-9.4239e-12,28955.7,32.6016], Tmin=(100,'K'), Tmax=(1133.53,'K')), NASAPolynomial(coeffs=[15.1086,0.036121,-1.52928e-05,2.84444e-09,-1.97141e-13,25502.5,-42.7942], Tmin=(1133.53,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(239.511,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(415.724,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(ROOJ)"""),
)

species(
    label = 'C=CC1C=CC1CO[O](7525)',
    structure = SMILES('C=CC1C=CC1CO[O]'),
    E0 = (248.099,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0807734,0.077678,-5.75226e-05,2.17615e-08,-3.31275e-12,29996.4,31.1381], Tmin=(100,'K'), Tmax=(1552.52,'K')), NASAPolynomial(coeffs=[18.3887,0.0300925,-1.1547e-05,2.01922e-09,-1.33689e-13,24261.6,-66.0906], Tmin=(1552.52,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(248.099,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclobutene) + radical(ROOJ)"""),
)

species(
    label = '[O]OCC=CC1C=CC1(7526)',
    structure = SMILES('[O]OCC=CC1C=CC1'),
    E0 = (250.518,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.377571,0.072752,-5.00571e-05,1.7572e-08,-2.52556e-12,30266.1,31.033], Tmin=(100,'K'), Tmax=(1598,'K')), NASAPolynomial(coeffs=[15.7533,0.0342647,-1.393e-05,2.50019e-09,-1.67638e-13,25352.1,-50.3532], Tmin=(1598,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(250.518,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(Cyclobutene) + radical(ROOJ)"""),
)

species(
    label = 'C=CC=C[CH]C1COO1(7507)',
    structure = SMILES('[CH2]C=CC=CC1COO1'),
    E0 = (185.334,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.339984,0.0662153,-1.55478e-05,-2.60334e-08,1.42415e-11,22434.7,29.7443], Tmin=(100,'K'), Tmax=(1015.79,'K')), NASAPolynomial(coeffs=[16.5547,0.0334335,-1.30187e-05,2.41772e-09,-1.715e-13,17537.7,-56.6263], Tmin=(1015.79,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(185.334,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(12dioxetane) + radical(C=CC=CCJ)"""),
)

species(
    label = '[CH2]C=CC1C=CCOO1(3484)',
    structure = SMILES('C=C[CH]C1C=CCOO1'),
    E0 = (76.5077,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,2950,3050,3150,900,950,1000,1050,1100,2950,3100,1380,975,1025,1650,3025,407.5,1350,352.5,3010,987.5,1337.5,450,1655,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.958613,0.0341022,0.000102419,-1.63882e-07,6.62527e-11,9340.98,28.2075], Tmin=(100,'K'), Tmax=(959.536,'K')), NASAPolynomial(coeffs=[23.7613,0.0214397,-6.59046e-06,1.34548e-09,-1.12208e-13,1171.91,-100.625], Tmin=(959.536,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(76.5077,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(36dihydro12dioxin) + radical(C=CCJC(O)C=C)"""),
)

species(
    label = '[CH2]C1C=CC=CCOO1(7508)',
    structure = SMILES('[CH2]C1C=CC=CCOO1'),
    E0 = (224.311,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.19578,0.0340268,8.87914e-05,-1.38405e-07,5.43465e-11,27104.1,27.3616], Tmin=(100,'K'), Tmax=(976.589,'K')), NASAPolynomial(coeffs=[18.97,0.0302038,-1.12846e-05,2.23699e-09,-1.71598e-13,20343.2,-74.8086], Tmin=(976.589,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(224.311,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(428.195,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclooctane) + radical(CJCOOH)"""),
)

species(
    label = 'C=CC=CC=C[CH]OO(7509)',
    structure = SMILES('[CH2]C=CC=CC=COO'),
    E0 = (143.426,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.3984,0.0802446,-3.52583e-05,-2.30144e-08,1.78712e-11,17423.5,33.683], Tmin=(100,'K'), Tmax=(951.123,'K')), NASAPolynomial(coeffs=[22.8707,0.0222991,-6.8214e-06,1.17532e-09,-8.42841e-14,11191.7,-86.9019], Tmin=(951.123,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(143.426,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + radical(C=CC=CCJ)"""),
)

species(
    label = 'C=CC=CC=[C]COO(7510)',
    structure = SMILES('C=CC=CC=[C]COO'),
    E0 = (265.879,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,1685,370,2950,3100,1380,975,1025,1650,2995,3005,3015,3025,975,983.333,991.667,1000,1300,1325,1350,1375,400,433.333,466.667,500,1630,1646.67,1663.33,1680,2750,2850,1437.5,1250,1305,750,350,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.563068,0.093562,-8.91353e-05,4.36647e-08,-8.51062e-12,32147.8,33.8069], Tmin=(100,'K'), Tmax=(1240.76,'K')), NASAPolynomial(coeffs=[19.2556,0.0296698,-1.18933e-05,2.162e-09,-1.48249e-13,27229.8,-66.0821], Tmin=(1240.76,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(265.879,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(Cds_S)"""),
)

species(
    label = 'C=CC=C[C]=CCOO(7511)',
    structure = SMILES('[CH2]C=CC=C=CCOO'),
    E0 = (198.874,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([540,610,2055,3615,1310,387.5,850,1000,2995,3005,3015,3025,975,983.333,991.667,1000,1300,1325,1350,1375,400,433.333,466.667,500,1630,1646.67,1663.33,1680,3000,3100,440,815,1455,1000,2750,2850,1437.5,1250,1305,750,350,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.930303,'amu*angstrom^2'), symmetry=1, barrier=(21.3895,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.84533,'amu*angstrom^2'), symmetry=1, barrier=(65.4197,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(2.84261,'amu*angstrom^2'), symmetry=1, barrier=(65.3573,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.93053,'amu*angstrom^2'), symmetry=1, barrier=(21.3947,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.931232,'amu*angstrom^2'), symmetry=1, barrier=(21.4108,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.214276,0.0864258,-7.3477e-05,3.26597e-08,-5.88566e-12,24075.8,33.6701], Tmin=(100,'K'), Tmax=(1318.77,'K')), NASAPolynomial(coeffs=[17.0673,0.0340083,-1.38559e-05,2.51989e-09,-1.72012e-13,19517.7,-54.4853], Tmin=(1318.77,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(198.874,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cdd-CdsCds) + radical(C=CC=CCJ)"""),
)

species(
    label = 'C=CC=[C]C=CCOO(7512)',
    structure = SMILES('C=CC=C=C[CH]COO'),
    E0 = (204.423,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([540,610,2055,2950,3100,1380,975,1025,1650,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,3615,1310,387.5,850,1000,2750,2850,1437.5,1250,1305,750,350,3025,407.5,1350,352.5,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.758219,0.0992098,-9.56211e-05,4.69115e-08,-9.17295e-12,24762.3,31.3185], Tmin=(100,'K'), Tmax=(1233.23,'K')), NASAPolynomial(coeffs=[20.0508,0.0317153,-1.35263e-05,2.53214e-09,-1.76375e-13,19629.8,-73.4354], Tmin=(1233.23,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(204.423,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(C=CCJCO)"""),
)

species(
    label = 'C=C[C]=CC=CCOO(7513)',
    structure = SMILES('C=C[C]=CC=CCOO'),
    E0 = (227.032,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,1685,370,2950,3100,1380,975,1025,1650,2995,3005,3015,3025,975,983.333,991.667,1000,1300,1325,1350,1375,400,433.333,466.667,500,1630,1646.67,1663.33,1680,2750,2850,1437.5,1250,1305,750,350,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.619796,0.0956672,-9.41391e-05,4.84129e-08,-9.91706e-12,27477,33.1323], Tmin=(100,'K'), Tmax=(1184.18,'K')), NASAPolynomial(coeffs=[18.5991,0.0307482,-1.19063e-05,2.11767e-09,-1.43363e-13,22925.3,-62.837], Tmin=(1184.18,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(227.032,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(C=CJC=C)"""),
)

species(
    label = 'C=[C]C=CC=CCOO(7514)',
    structure = SMILES('C=C=CC=C[CH]COO'),
    E0 = (204.423,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([540,610,2055,2950,3100,1380,975,1025,1650,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,3615,1310,387.5,850,1000,2750,2850,1437.5,1250,1305,750,350,3025,407.5,1350,352.5,200,800,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.758219,0.0992098,-9.56211e-05,4.69115e-08,-9.17295e-12,24762.3,31.3185], Tmin=(100,'K'), Tmax=(1233.23,'K')), NASAPolynomial(coeffs=[20.0508,0.0317153,-1.35263e-05,2.53214e-09,-1.76375e-13,19629.8,-73.4354], Tmin=(1233.23,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(204.423,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(411.566,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cdd-CdsCds) + radical(C=CCJCO)"""),
)

species(
    label = 'C=CC=CC1[CH]COO1(7486)',
    structure = SMILES('C=CC=CC1[CH]COO1'),
    E0 = (195.009,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.386403,0.057323,3.14409e-05,-9.59645e-08,4.60642e-11,23605,31.6982], Tmin=(100,'K'), Tmax=(907.977,'K')), NASAPolynomial(coeffs=[22.3577,0.0192197,-2.56765e-06,1.94038e-10,-1.26955e-14,17195.8,-85.5019], Tmin=(907.977,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(195.009,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(12dioxolane) + radical(CCJCOOH)"""),
)

species(
    label = 'C=CC1C=C[CH]COO1(3465)',
    structure = SMILES('C=CC1[CH]C=CCOO1'),
    E0 = (93.3107,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,3010,987.5,1337.5,450,1655,2950,3100,1380,975,1025,1650,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(4173.84,'J/mol'), sigma=(6.93343,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=651.94 K, Pc=28.41 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.0755,-0.00337268,0.000278155,-4.01318e-07,1.65872e-10,11391.1,31.385], Tmin=(100,'K'), Tmax=(915.759,'K')), NASAPolynomial(coeffs=[45.2598,-0.0209166,1.95045e-05,-3.80662e-09,2.36751e-13,-4058.15,-218.058], Tmin=(915.759,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(93.3107,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(428.195,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cycloheptane) + radical(C=CCJC(O)C=C)"""),
)

species(
    label = '[CH]1C=CC=CCOOC1(7521)',
    structure = SMILES('[CH]1C=CC=CCOOC1'),
    E0 = (142.878,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.780708,0.0939546,-7.85925e-05,3.25616e-08,-5.36106e-12,17365.5,14.0044], Tmin=(100,'K'), Tmax=(1450.9,'K')), NASAPolynomial(coeffs=[22.2377,0.0304942,-1.29838e-05,2.41508e-09,-1.66543e-13,10686.1,-105.613], Tmin=(1450.9,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(142.878,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(Cyclononane) + radical(C=CCJCO)"""),
)

species(
    label = 'C=C=CC=CC=C(3634)',
    structure = SMILES('C=C=CC=CC=C'),
    E0 = (286.272,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,2995,3005,3015,3025,975,983.333,991.667,1000,1300,1325,1350,1375,400,433.333,466.667,500,1630,1646.67,1663.33,1680,540,610,2055,180,180],'cm^-1')),
        HinderedRotor(inertia=(1.18076,'amu*angstrom^2'), symmetry=1, barrier=(27.148,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(1.18543,'amu*angstrom^2'), symmetry=1, barrier=(27.2555,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (92.1384,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.762364,0.0568363,-1.08125e-05,-3.39638e-08,1.92028e-11,34560.2,23.1106], Tmin=(100,'K'), Tmax=(953.296,'K')), NASAPolynomial(coeffs=[18.2283,0.0185707,-5.70656e-06,1.00179e-09,-7.29345e-14,29638.8,-68.6632], Tmin=(953.296,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(286.272,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(349.208,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + group(Cdd-CdsCds)"""),
)

species(
    label = 'O(4)(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=CC=CC=CC[O](7527)',
    structure = SMILES('C=CC=CC=CC[O]'),
    E0 = (182.237,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2995,3002.5,3010,3017.5,3025,975,981.25,987.5,993.75,1000,1300,1318.75,1337.5,1356.25,1375,400,425,450,475,500,1630,1642.5,1655,1667.5,1680,2950,3100,1380,975,1025,1650,221.824,221.835,221.883,221.894],'cm^-1')),
        HinderedRotor(inertia=(0.426862,'amu*angstrom^2'), symmetry=1, barrier=(14.9097,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.426998,'amu*angstrom^2'), symmetry=1, barrier=(14.9091,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.426634,'amu*angstrom^2'), symmetry=1, barrier=(14.9095,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (109.146,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.251715,0.072092,-5.42926e-05,2.10962e-08,-3.30713e-12,22061.6,30.5214], Tmin=(100,'K'), Tmax=(1508.86,'K')), NASAPolynomial(coeffs=[16.7422,0.0283761,-1.08338e-05,1.89484e-09,-1.25724e-13,17085.1,-55.8193], Tmin=(1508.86,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(182.237,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(394.937,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + radical(CCOJ)"""),
)

species(
    label = 'OO[CH]C1C=CC=CC1(3376)',
    structure = SMILES('OO[CH]C1C=CC=CC1'),
    E0 = (156.88,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.305307,0.0661299,-1.34363e-05,-2.8263e-08,1.47499e-11,19014.5,28.1483], Tmin=(100,'K'), Tmax=(1030.81,'K')), NASAPolynomial(coeffs=[17.112,0.033574,-1.35906e-05,2.57568e-09,-1.84495e-13,13814.4,-61.8613], Tmin=(1030.81,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(156.88,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cyclohexadiene) + radical(CCsJOOH)"""),
)

species(
    label = 'OOC[C]1C=CC=CC1(3377)',
    structure = SMILES('OOCC1=CC=C[CH]C1'),
    E0 = (64.5749,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.607093,0.0721057,-4.54012e-05,1.35388e-08,-1.6237e-12,7889.84,26.9066], Tmin=(100,'K'), Tmax=(1865.77,'K')), NASAPolynomial(coeffs=[17.9577,0.0349079,-1.54957e-05,2.85304e-09,-1.9188e-13,1415.42,-67.6209], Tmin=(1865.77,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(64.5749,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cyclohexadiene) + radical(Aromatic_pi_S_1_3)"""),
)

species(
    label = 'OOCC1[CH]C=CC=C1(3378)',
    structure = SMILES('OOCC1[CH]C=CC=C1'),
    E0 = (65.1861,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.160534,0.0744937,-4.83498e-05,1.49368e-08,-1.83477e-12,7986.58,28.0421], Tmin=(100,'K'), Tmax=(1878.52,'K')), NASAPolynomial(coeffs=[21.1189,0.0298666,-1.27152e-05,2.29052e-09,-1.51767e-13,112.387,-86.284], Tmin=(1878.52,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(65.1861,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cyclohexadiene) + radical(Aromatic_pi_S_1_3)"""),
)

species(
    label = 'OOCC1[C]=CC=CC1(3379)',
    structure = SMILES('OOCC1[C]=CC=CC1'),
    E0 = (206.14,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.271933,0.0679455,-2.12084e-05,-1.92504e-08,1.14162e-11,24939.2,28.5929], Tmin=(100,'K'), Tmax=(1044.63,'K')), NASAPolynomial(coeffs=[16.8246,0.0336325,-1.36786e-05,2.58261e-09,-1.83927e-13,19894.9,-59.5784], Tmin=(1044.63,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(206.14,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cyclohexadiene) + radical(Cds_S)"""),
)

species(
    label = 'OOCC1C=CC=[C]C1(3380)',
    structure = SMILES('OOCC1C=CC=[C]C1'),
    E0 = (206.14,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.271933,0.0679455,-2.12084e-05,-1.92504e-08,1.14162e-11,24939.2,28.5929], Tmin=(100,'K'), Tmax=(1044.63,'K')), NASAPolynomial(coeffs=[16.8246,0.0336325,-1.36786e-05,2.58261e-09,-1.83927e-13,19894.9,-59.5784], Tmin=(1044.63,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(206.14,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cyclohexadiene) + radical(Cds_S)"""),
)

species(
    label = 'OOCC1C=[C]C=CC1(3381)',
    structure = SMILES('OOCC1C=[C]C=CC1'),
    E0 = (167.293,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.218579,0.0700116,-2.60625e-05,-1.47442e-08,1.01423e-11,20268.3,27.9059], Tmin=(100,'K'), Tmax=(1032.01,'K')), NASAPolynomial(coeffs=[16.3829,0.0343639,-1.34985e-05,2.49383e-09,-1.75425e-13,15493.9,-57.5538], Tmin=(1032.01,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(167.293,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cyclohexadiene) + radical(C=CJC=C)"""),
)

species(
    label = 'OOCC1C=C[C]=CC1(3382)',
    structure = SMILES('OOCC1C=C[C]=CC1'),
    E0 = (167.293,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.218579,0.0700116,-2.60625e-05,-1.47442e-08,1.01423e-11,20268.3,27.9059], Tmin=(100,'K'), Tmax=(1032.01,'K')), NASAPolynomial(coeffs=[16.3829,0.0343639,-1.34985e-05,2.49383e-09,-1.75425e-13,15493.9,-57.5538], Tmin=(1032.01,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(167.293,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cyclohexadiene) + radical(C=CJC=C)"""),
)

species(
    label = 'C6H7(464)(463)',
    structure = SMILES('[CH]1C=CC=CC1'),
    E0 = (185.261,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,300,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (79.1198,'amu'),
    collisionModel = TransportData(shapeIndex=2, epsilon=(3639.77,'J/mol'), sigma=(6.13475,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0, comment="""Epsilon & sigma estimated with Tc=568.52 K, Pc=35.77 bar (from Joback method)"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.41084,0.0238203,3.51346e-05,-5.30671e-08,1.90206e-11,22348.5,14.4651], Tmin=(100,'K'), Tmax=(1051.47,'K')), NASAPolynomial(coeffs=[8.26331,0.0294392,-1.26583e-05,2.45535e-09,-1.76993e-13,19576.4,-21.3929], Tmin=(1051.47,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(185.261,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(307.635,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cyclohexadiene) + radical(Aromatic_pi_S_1_3)"""),
)

species(
    label = '[O]OC[C]1C=CC=CC1(3383)',
    structure = SMILES('[O]OCC1=CC=C[CH]C1'),
    E0 = (216.58,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.17562,0.0652835,-4.03295e-05,1.20562e-08,-1.48923e-12,26146.2,25.599], Tmin=(100,'K'), Tmax=(1740.14,'K')), NASAPolynomial(coeffs=[12.8242,0.0385074,-1.72486e-05,3.2137e-09,-2.18858e-13,22092.1,-37.0517], Tmin=(1740.14,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(216.58,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(399.095,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cyclohexadiene) + radical(ROOJ) + radical(Aromatic_pi_S_1_3)"""),
)

species(
    label = '[O]OCC1[CH]C=CC=C1(3384)',
    structure = SMILES('[O]OCC1[CH]C=CC=C1'),
    E0 = (217.191,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.746417,0.0675292,-4.29814e-05,1.32406e-08,-1.65123e-12,26241.8,26.6666], Tmin=(100,'K'), Tmax=(1803.27,'K')), NASAPolynomial(coeffs=[16.3801,0.0328507,-1.41352e-05,2.57621e-09,-1.72752e-13,20603.5,-57.9745], Tmin=(1803.27,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(217.191,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(399.095,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cyclohexadiene) + radical(ROOJ) + radical(Aromatic_pi_S_1_3)"""),
)

species(
    label = '[O]O[CH]C1C=CC=CC1(3385)',
    structure = SMILES('[O]O[CH]C1C=CC=CC1'),
    E0 = (308.885,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,3025,407.5,1350,352.5,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.585831,0.0623584,-1.76011e-05,-1.95063e-08,1.11524e-11,37284.2,27.8995], Tmin=(100,'K'), Tmax=(1034.68,'K')), NASAPolynomial(coeffs=[15.2507,0.0323797,-1.28693e-05,2.39885e-09,-1.6968e-13,32819.6,-50.2604], Tmin=(1034.68,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(308.885,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(399.095,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cyclohexadiene) + radical(ROOJ) + radical(CCsJOOH)"""),
)

species(
    label = '[O]OCC1[C]=CC=CC1(3386)',
    structure = SMILES('[O]OCC1[C]=CC=CC1'),
    E0 = (358.144,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.549265,0.0642097,-2.54887e-05,-1.03597e-08,7.76925e-12,43209.1,28.3557], Tmin=(100,'K'), Tmax=(1053.87,'K')), NASAPolynomial(coeffs=[14.9888,0.0323964,-1.29339e-05,2.40036e-09,-1.68668e-13,38888.8,-48.1224], Tmin=(1053.87,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(358.144,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(399.095,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cyclohexadiene) + radical(Cds_S) + radical(ROOJ)"""),
)

species(
    label = '[O]OCC1C=CC=[C]C1(3387)',
    structure = SMILES('[O]OCC1C=CC=[C]C1'),
    E0 = (358.144,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.549265,0.0642097,-2.54887e-05,-1.03597e-08,7.76925e-12,43209.1,28.3557], Tmin=(100,'K'), Tmax=(1053.87,'K')), NASAPolynomial(coeffs=[14.9888,0.0323964,-1.29339e-05,2.40036e-09,-1.68668e-13,38888.8,-48.1224], Tmin=(1053.87,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(358.144,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(399.095,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cyclohexadiene) + radical(ROOJ) + radical(Cds_S)"""),
)

species(
    label = '[O]OCC1C=C[C]=CC1(3388)',
    structure = SMILES('[O]OCC1C=C[C]=CC1'),
    E0 = (319.298,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.497363,0.0662604,-3.02971e-05,-5.89955e-09,6.50882e-12,38538.1,27.6633], Tmin=(100,'K'), Tmax=(1037.9,'K')), NASAPolynomial(coeffs=[14.5307,0.0331544,-1.27685e-05,2.31498e-09,-1.60443e-13,34495.2,-46.0044], Tmin=(1037.9,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(319.298,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(399.095,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cyclohexadiene) + radical(C=CJC=C) + radical(ROOJ)"""),
)

species(
    label = '[O]OCC1C=[C]C=CC1(3389)',
    structure = SMILES('[O]OCC1C=[C]C=CC1'),
    E0 = (319.298,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.497363,0.0662604,-3.02971e-05,-5.89955e-09,6.50882e-12,38538.1,27.6633], Tmin=(100,'K'), Tmax=(1037.9,'K')), NASAPolynomial(coeffs=[14.5307,0.0331544,-1.27685e-05,2.31498e-09,-1.60443e-13,34495.2,-46.0044], Tmin=(1037.9,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(319.298,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(399.095,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cyclohexadiene) + radical(C=CJC=C) + radical(ROOJ)"""),
)

species(
    label = '[CH]1C=CC2COOC1C2(3390)',
    structure = SMILES('[CH]1C=CC2COOC1C2'),
    E0 = (61.0936,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.09265,0.0408931,6.35866e-05,-1.04255e-07,3.97832e-11,7472.71,17.5616], Tmin=(100,'K'), Tmax=(1015.11,'K')), NASAPolynomial(coeffs=[16.1365,0.0382997,-1.6345e-05,3.25075e-09,-2.41225e-13,1497.85,-69.6277], Tmin=(1015.11,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(61.0936,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s3_6_6_ene_1) + radical(C=CCJCO)"""),
)

species(
    label = '[CH]1C=CCC2COOC12(3391)',
    structure = SMILES('[CH]1C=CCC2COOC12'),
    E0 = (86.0705,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.96872,0.0462672,4.51809e-05,-8.27946e-08,3.15954e-11,10478.7,18.5037], Tmin=(100,'K'), Tmax=(1037.56,'K')), NASAPolynomial(coeffs=[15.3164,0.040361,-1.77077e-05,3.50778e-09,-2.57374e-13,4841.96,-64.0601], Tmin=(1037.56,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(86.0705,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_5_6_ene_2) + radical(C=CCJCO)"""),
)

species(
    label = '[O]OCC1CC2C=CC21(3392)',
    structure = SMILES('[O]OCC1CC2C=CC21'),
    E0 = (140.018,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.627509,0.0619635,-1.5722e-05,-1.78144e-08,9.42383e-12,16972.1,26.6399], Tmin=(100,'K'), Tmax=(1081.01,'K')), NASAPolynomial(coeffs=[13.9345,0.0371935,-1.53045e-05,2.86736e-09,-2.01651e-13,12665.4,-45.208], Tmin=(1081.01,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(140.018,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_4_ene_1) + radical(ROOJ)"""),
)

species(
    label = '[O]CC1C=CC=CC1(3393)',
    structure = SMILES('[O]CC1C=CC=CC1'),
    E0 = (122.498,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (109.146,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.38872,0.0431257,2.43783e-05,-5.44137e-08,2.14432e-11,14839.5,24.2097], Tmin=(100,'K'), Tmax=(1028.93,'K')), NASAPolynomial(coeffs=[11.8477,0.0362066,-1.47231e-05,2.79135e-09,-1.99591e-13,10901.2,-35.2263], Tmin=(1028.93,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(122.498,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(403.252,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cyclohexadiene) + radical(CCOJ)"""),
)

species(
    label = '[CH]1C=CCCC12COO2(3394)',
    structure = SMILES('[CH]1C=CCCC12COO2'),
    E0 = (138.121,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.527236,0.0616572,-2.47517e-06,-3.28998e-08,1.43391e-11,16749.6,19.565], Tmin=(100,'K'), Tmax=(1084.42,'K')), NASAPolynomial(coeffs=[14.7447,0.0409187,-1.76429e-05,3.38483e-09,-2.41218e-13,11801.9,-58.7732], Tmin=(1084.42,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(138.121,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsCsOs) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s1_4_6_ene_2) + radical(C=CCJCO)"""),
)

species(
    label = 'C=CC=CC(=C)CO[O](3395)',
    structure = SMILES('C=CC=CC(=C)CO[O]'),
    E0 = (178.476,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2950,3000,3050,3100,1330,1430,900,1050,1000,1050,1600,1700,2995,3010,3025,975,987.5,1000,1300,1337.5,1375,400,450,500,1630,1655,1680,350,440,435,1725,2750,2850,1437.5,1250,1305,750,350,180,180,180],'cm^-1')),
        HinderedRotor(inertia=(0.769457,'amu*angstrom^2'), symmetry=1, barrier=(17.6913,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.769277,'amu*angstrom^2'), symmetry=1, barrier=(17.6872,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.768801,'amu*angstrom^2'), symmetry=1, barrier=(17.6762,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.769489,'amu*angstrom^2'), symmetry=1, barrier=(17.6921,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.647593,0.0919469,-8.64692e-05,4.18939e-08,-8.01667e-12,21641.7,33.1916], Tmin=(100,'K'), Tmax=(1271.85,'K')), NASAPolynomial(coeffs=[20.0346,0.0268991,-9.75079e-06,1.67924e-09,-1.11712e-13,16380.9,-71.5611], Tmin=(1271.85,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(178.476,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(415.724,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cds-CdsHH) + radical(ROOJ)"""),
)

species(
    label = 'OO[CH]C1=CC=CCC1(3396)',
    structure = SMILES('OOC=C1[CH]C=CCC1'),
    E0 = (83.3632,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.0404,0.0354796,9.38452e-05,-1.47561e-07,5.83194e-11,10159.4,26.4472], Tmin=(100,'K'), Tmax=(973.432,'K')), NASAPolynomial(coeffs=[20.476,0.0295298,-1.08843e-05,2.169e-09,-1.68023e-13,2873.63,-84.7827], Tmin=(973.432,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(83.3632,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + ring(Cyclohexane) + radical(C=CCJC=C)"""),
)

species(
    label = 'OOCC1[CH]CC=CC=1(3397)',
    structure = SMILES('OOCC1[CH]CC=CC=1'),
    E0 = (64.5749,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.607093,0.0721057,-4.54012e-05,1.35388e-08,-1.6237e-12,7889.84,26.9066], Tmin=(100,'K'), Tmax=(1865.77,'K')), NASAPolynomial(coeffs=[17.9577,0.0349079,-1.54957e-05,2.85304e-09,-1.9188e-13,1415.42,-67.6209], Tmin=(1865.77,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(64.5749,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cyclohexadiene) + radical(Aromatic_pi_S_1_3)"""),
)

species(
    label = 'OOCC1=[C]C=CCC1(3398)',
    structure = SMILES('OOCC1=[C]C=CCC1'),
    E0 = (166.682,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.172438,0.0729178,-3.95611e-05,2.74415e-09,3.18612e-12,20194.5,28.5775], Tmin=(100,'K'), Tmax=(1107.43,'K')), NASAPolynomial(coeffs=[15.4963,0.0359831,-1.44761e-05,2.6584e-09,-1.84198e-13,15671.3,-52.0133], Tmin=(1107.43,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(166.682,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cyclohexadiene) + radical(C=CJC=C)"""),
)

species(
    label = 'OOCC1=C[C]=CCC1(3399)',
    structure = SMILES('OOCC1=C[C]=CCC1'),
    E0 = (166.682,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.172438,0.0729178,-3.95611e-05,2.74415e-09,3.18612e-12,20194.5,28.5775], Tmin=(100,'K'), Tmax=(1107.43,'K')), NASAPolynomial(coeffs=[15.4963,0.0359831,-1.44761e-05,2.6584e-09,-1.84198e-13,15671.3,-52.0133], Tmin=(1107.43,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(166.682,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cyclohexadiene) + radical(C=CJC=C)"""),
)

species(
    label = 'OOCC1=CC=[C]CC1(3400)',
    structure = SMILES('OOCC1=CC=[C]CC1'),
    E0 = (205.529,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.236669,0.0707165,-3.42041e-05,-2.45542e-09,4.77224e-12,24865,29.2259], Tmin=(100,'K'), Tmax=(1113.32,'K')), NASAPolynomial(coeffs=[15.9393,0.0352551,-1.46603e-05,2.74851e-09,-1.92832e-13,20069.9,-54.0484], Tmin=(1113.32,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(205.529,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cyclohexadiene) + radical(Cds_S)"""),
)

species(
    label = '[O]OCC1[CH]CC=CC=1(3401)',
    structure = SMILES('[O]OCC1[CH]CC=CC=1'),
    E0 = (216.58,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.17562,0.0652835,-4.03295e-05,1.20562e-08,-1.48923e-12,26146.2,25.599], Tmin=(100,'K'), Tmax=(1740.14,'K')), NASAPolynomial(coeffs=[12.8242,0.0385074,-1.72486e-05,3.2137e-09,-2.18858e-13,22092.1,-37.0517], Tmin=(1740.14,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(216.58,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(399.095,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cyclohexadiene) + radical(ROOJ) + radical(Aromatic_pi_S_1_3)"""),
)

species(
    label = '[C]1=CC=CCC1(1217)',
    structure = SMILES('[C]1=CC=CCC1'),
    E0 = (326.214,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,300,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (79.1198,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.45174,0.0176354,6.31059e-05,-9.1148e-08,3.50495e-11,39305,15.9945], Tmin=(100,'K'), Tmax=(970.391,'K')), NASAPolynomial(coeffs=[11.3124,0.0223735,-7.99967e-06,1.52046e-09,-1.13384e-13,35642.6,-36.4967], Tmin=(970.391,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(326.214,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(307.635,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cyclohexadiene) + radical(Cds_S)"""),
)

species(
    label = '[O]O[CH]C1=CC=CCC1(3402)',
    structure = SMILES('[O]OC=C1[CH]C=CCC1'),
    E0 = (235.368,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,3010,987.5,1337.5,450,1655,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.32439,0.0316637,8.98542e-05,-1.39059e-07,5.48452e-11,28429,26.1863], Tmin=(100,'K'), Tmax=(969.787,'K')), NASAPolynomial(coeffs=[18.6166,0.0283332,-1.01621e-05,1.99203e-09,-1.53199e-13,21877.7,-73.193], Tmin=(969.787,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(235.368,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(403.252,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + ring(Cyclohexane) + radical(ROOJ) + radical(C=CCJC=C)"""),
)

species(
    label = '[O]OCC1=CC=[C]CC1(3403)',
    structure = SMILES('[O]OCC1=CC=[C]CC1'),
    E0 = (357.533,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2850,1437.5,1250,1305,750,350,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.484113,0.0672922,-3.93785e-05,7.31446e-09,8.69021e-13,43136.2,29.0986], Tmin=(100,'K'), Tmax=(1181.23,'K')), NASAPolynomial(coeffs=[14.519,0.0333618,-1.35562e-05,2.48465e-09,-1.71007e-13,38872,-44.9639], Tmin=(1181.23,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(357.533,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(399.095,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cyclohexadiene) + radical(Cds_S) + radical(ROOJ)"""),
)

species(
    label = '[O]OCC1=[C]C=CCC1(3404)',
    structure = SMILES('[O]OCC1=[C]C=CCC1'),
    E0 = (318.687,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2850,1437.5,1250,1305,750,350,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.257055,0.0712202,-4.99197e-05,1.81154e-08,-2.67088e-12,38473.2,29.0479], Tmin=(100,'K'), Tmax=(1587.67,'K')), NASAPolynomial(coeffs=[16.4078,0.0305293,-1.14753e-05,1.97235e-09,-1.28911e-13,33344.8,-56.3361], Tmin=(1587.67,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(318.687,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(399.095,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cyclohexadiene) + radical(ROOJ) + radical(C=CJC=C)"""),
)

species(
    label = '[O]OCC1=C[C]=CCC1(3405)',
    structure = SMILES('[O]OCC1=C[C]=CCC1'),
    E0 = (318.687,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2850,1437.5,1250,1305,750,350,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.257055,0.0712202,-4.99197e-05,1.81154e-08,-2.67088e-12,38473.2,29.0479], Tmin=(100,'K'), Tmax=(1587.67,'K')), NASAPolynomial(coeffs=[16.4078,0.0305293,-1.14753e-05,1.97235e-09,-1.28911e-13,33344.8,-56.3361], Tmin=(1587.67,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(318.687,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(399.095,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cyclohexadiene) + radical(C=CJC=C) + radical(ROOJ)"""),
)

species(
    label = 'C1=CC2OOC[C]2CC1(3406)',
    structure = SMILES('C1=CC2OOC[C]2CC1'),
    E0 = (150.714,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.81511,0.0274083,8.07303e-05,-1.09246e-07,3.86091e-11,18223.1,24.9113], Tmin=(100,'K'), Tmax=(1041.88,'K')), NASAPolynomial(coeffs=[11.3406,0.0439714,-1.96117e-05,3.90731e-09,-2.8697e-13,13354.4,-35.274], Tmin=(1041.88,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(150.714,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_5_6_ene_1) + radical(C2CJCOOH)"""),
)

species(
    label = '[CH]1CCC2=CC1OOC2(3407)',
    structure = SMILES('[CH]1CCC2=CC1OOC2'),
    E0 = (545.537,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.9162,0.0542294,7.68483e-06,-3.61079e-08,1.35674e-11,65735.2,24.0374], Tmin=(100,'K'), Tmax=(1155.41,'K')), NASAPolynomial(coeffs=[13.1311,0.0438805,-2.03439e-05,3.98916e-09,-2.85202e-13,60780.6,-45.8827], Tmin=(1155.41,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(545.537,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + polycyclic(s3_6_6_ene_4) + radical(CCJCOOH)"""),
)

species(
    label = '[O]OCC1C=CCCC=1(3408)',
    structure = SMILES('[O]OCC1C=CCCC=1'),
    E0 = (121.156,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2850,1437.5,1250,1305,750,350,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.590782,0.0619351,-1.24946e-05,-2.38277e-08,1.22502e-11,14705.7,28.0791], Tmin=(100,'K'), Tmax=(1042.29,'K')), NASAPolynomial(coeffs=[14.6433,0.035571,-1.42234e-05,2.65195e-09,-1.87196e-13,10279,-47.4811], Tmin=(1042.29,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(121.156,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cyclohexadiene) + radical(ROOJ)"""),
)

species(
    label = '[O]OC=C1C=CCCC1(3409)',
    structure = SMILES('[O]OC=C1C=CCCC1'),
    E0 = (116.499,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,3010,987.5,1337.5,450,1655,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.710776,0.0488067,4.80633e-05,-9.73129e-08,4.01091e-11,14150.9,25.9791], Tmin=(100,'K'), Tmax=(985.032,'K')), NASAPolynomial(coeffs=[19.2725,0.0307755,-1.18016e-05,2.30321e-09,-1.72792e-13,7712.17,-77.4118], Tmin=(985.032,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(116.499,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(428.195,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(Cyclohexane) + radical(ROOJ)"""),
)

species(
    label = '[O]OCC12C=CC1CC2(3410)',
    structure = SMILES('[O]OCC12C=CC1CC2'),
    E0 = (140.134,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.466411,0.0644558,-1.78138e-05,-1.74685e-08,9.375e-12,16992.6,26.1299], Tmin=(100,'K'), Tmax=(1101.17,'K')), NASAPolynomial(coeffs=[15.4286,0.0364961,-1.56762e-05,3.0014e-09,-2.1343e-13,12097.4,-54.7609], Tmin=(1101.17,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(140.134,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsCs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_4_ene_1) + radical(ROOJ)"""),
)

species(
    label = '[O]CC1=CC=CCC1(3411)',
    structure = SMILES('[O]CC1=CC=CCC1'),
    E0 = (121.887,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (109.146,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.37759,0.0456377,1.21611e-05,-3.84328e-08,1.50581e-11,14764.2,24.7545], Tmin=(100,'K'), Tmax=(1070.39,'K')), NASAPolynomial(coeffs=[10.6883,0.0382705,-1.59495e-05,3.01334e-09,-2.13045e-13,11199.8,-28.1369], Tmin=(1070.39,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(121.887,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(403.252,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cyclohexadiene) + radical(CCOJ)"""),
)

species(
    label = 'C1C=C2CCC=1COO2(3412)',
    structure = SMILES('C1C=C2CCC=1COO2'),
    E0 = (15.639,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.29871,0.0931241,-9.65529e-05,5.23817e-08,-1.13837e-11,2037,-1.24025], Tmin=(100,'K'), Tmax=(1112.95,'K')), NASAPolynomial(coeffs=[16.9029,0.0313001,-1.3228e-05,2.46905e-09,-1.71807e-13,-1791.89,-86.0689], Tmin=(1112.95,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(15.639,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Cyclohexane) + ring(Cycloheptane) + ring(1,3-Cyclohexadiene)"""),
)

species(
    label = 'C1=CC2CCC=1COO2(3413)',
    structure = SMILES('C1=CC2CCC=1COO2'),
    E0 = (135.731,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-3.17401,0.216483,-0.000506544,5.44992e-07,-2.07848e-10,16527,-13.1274], Tmin=(100,'K'), Tmax=(875.108,'K')), NASAPolynomial(coeffs=[-9.62509,0.0998008,-5.5999e-05,1.08944e-08,-7.40509e-13,23252.9,49.1131], Tmin=(875.108,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(135.731,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Cyclohexane) + ring(1_2_cycloheptadiene) + ring(six-inringtwodouble-12)"""),
)

species(
    label = 'C1C[C]2CCC=1COO2(3414)',
    structure = SMILES('C1C[C]2CCC=1COO2'),
    E0 = (81.1159,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.130643,0.0949679,-9.65001e-05,5.44384e-08,-1.27872e-11,9901.34,-1.63834], Tmin=(100,'K'), Tmax=(1011.81,'K')), NASAPolynomial(coeffs=[12.9928,0.0430858,-1.95836e-05,3.75816e-09,-2.64697e-13,7245.72,-65.1049], Tmin=(1011.81,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(81.1159,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Cyclohexane) + ring(Cycloheptane) + ring(Cyclohexene) + radical(C2CsJOOC)"""),
)

species(
    label = '[C]1CC2CCC=1COO2(3415)',
    structure = SMILES('[C]1CC2CCC=1COO2'),
    E0 = (132.938,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.427806,0.0974416,-9.82154e-05,5.25914e-08,-1.14206e-11,16148.2,-0.72865], Tmin=(100,'K'), Tmax=(1105.59,'K')), NASAPolynomial(coeffs=[16.3198,0.0368488,-1.60058e-05,3.01887e-09,-2.10993e-13,12445,-83.2069], Tmin=(1105.59,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(132.938,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Cyclohexane) + ring(Cycloheptane) + ring(Cyclohexene) + radical(Cds_S)"""),
)

species(
    label = '[CH]1CC2=CCC1OOC2(3416)',
    structure = SMILES('[CH]1CC2=CCC1OOC2'),
    E0 = (95.5108,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.453001,0.0958829,-9.29859e-05,4.72866e-08,-9.70963e-12,11649.4,1.19021], Tmin=(100,'K'), Tmax=(1168.5,'K')), NASAPolynomial(coeffs=[17.2828,0.0351706,-1.50508e-05,2.82266e-09,-1.96733e-13,7504.46,-87.1368], Tmin=(1168.5,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(95.5108,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Cyclohexane) + ring(Cycloheptane) + ring(Cyclohexene) + radical(CCJCOOH)"""),
)

species(
    label = '[CH]1CC2CC=C1COO2(3417)',
    structure = SMILES('[CH]1CC2CC=C1COO2'),
    E0 = (33.6981,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.628267,0.0926736,-8.19055e-05,3.69283e-08,-6.63891e-12,4227.12,-1.58928], Tmin=(100,'K'), Tmax=(1336.88,'K')), NASAPolynomial(coeffs=[20.086,0.0306955,-1.2365e-05,2.25016e-09,-1.54002e-13,-1311.37,-107.538], Tmin=(1336.88,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(33.6981,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Cyclohexane) + ring(Cycloheptane) + ring(Cyclohexene) + radical(cyclohexene-allyl)"""),
)

species(
    label = '[CH]1OOC2CC=C1CC2(3418)',
    structure = SMILES('[CH]1OOC2CC=C1CC2'),
    E0 = (12.391,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.676866,0.0876204,-5.41092e-05,-8.53083e-11,8.09084e-12,1672.11,0.283949], Tmin=(100,'K'), Tmax=(1006.48,'K')), NASAPolynomial(coeffs=[22.6511,0.0264733,-1.00202e-05,1.87037e-09,-1.34582e-13,-4622.42,-120.353], Tmin=(1006.48,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(12.391,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Cyclohexane) + ring(Cycloheptane) + ring(Cyclohexene) + radical(C=CCJO)"""),
)

species(
    label = '[CH]1C=C2CC[C]1OOC2(3419)',
    structure = SMILES('[CH]1C=C2CC[C]1OOC2'),
    E0 = (198.033,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.36746,0.099168,-0.000105216,5.96581e-08,-1.38066e-11,23972.6,-3.59125], Tmin=(100,'K'), Tmax=(1036.19,'K')), NASAPolynomial(coeffs=[15.268,0.0388102,-1.7841e-05,3.44191e-09,-2.4326e-13,20732.3,-79.5789], Tmin=(1036.19,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(198.033,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Cyclohexane) + ring(Cycloheptane) + ring(Cyclohexene) + radical(C=CCJCO) + radical(C2CsJOOC)"""),
)

species(
    label = '[CH]1C=C2C[CH]C1OOC2(3420)',
    structure = SMILES('[CH]1C=C2C[CH]C1OOC2'),
    E0 = (212.428,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.717144,0.100374,-0.000102588,5.34988e-08,-1.10979e-11,25721.9,-0.662434], Tmin=(100,'K'), Tmax=(1167.03,'K')), NASAPolynomial(coeffs=[19.542,0.0309355,-1.33374e-05,2.51433e-09,-1.76018e-13,20993.3,-101.53], Tmin=(1167.03,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(212.428,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Cyclohexane) + ring(Cycloheptane) + ring(Cyclohexene) + radical(C=CCJCO) + radical(CCJCOOH)"""),
)

species(
    label = '[CH]1CC2[CH]C=C1COO2(3421)',
    structure = SMILES('[CH]1CC2[CH]C=C1COO2'),
    E0 = (150.615,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.889175,0.0971216,-9.13451e-05,4.29334e-08,-7.94588e-12,18299.5,-3.45303], Tmin=(100,'K'), Tmax=(1311.14,'K')), NASAPolynomial(coeffs=[22.1912,0.0267081,-1.07889e-05,1.97336e-09,-1.35847e-13,12247.2,-121.055], Tmin=(1311.14,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(150.615,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Cyclohexane) + ring(Cycloheptane) + ring(Cyclohexene) + radical(cyclohexene-allyl) + radical(C=CCJCO)"""),
)

species(
    label = '[CH]1OOC2[CH]C=C1CC2(3422)',
    structure = SMILES('[CH]1OOC2[CH]C=C1CC2'),
    E0 = (129.308,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.887031,0.0914808,-6.15352e-05,3.35245e-09,7.86413e-12,15742.2,-1.76269], Tmin=(100,'K'), Tmax=(999.155,'K')), NASAPolynomial(coeffs=[24.7205,0.0225544,-8.48641e-06,1.60397e-09,-1.17314e-13,8948.38,-133.673], Tmin=(999.155,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(129.308,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Cyclohexane) + ring(Cycloheptane) + ring(Cyclohexene) + radical(C=CCJCO) + radical(C=CCJO)"""),
)

species(
    label = '[C]1[CH]C2CCC=1COO2(3423)',
    structure = SMILES('[C]1[CH]C2CCC=1COO2'),
    E0 = (249.854,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.68586,0.101871,-0.000107645,5.8628e-08,-1.27496e-11,30220.4,-2.60393], Tmin=(100,'K'), Tmax=(1113.13,'K')), NASAPolynomial(coeffs=[18.5968,0.0325799,-1.42714e-05,2.70532e-09,-1.89828e-13,25927.5,-97.6981], Tmin=(1113.13,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(249.854,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Cyclohexane) + ring(Cycloheptane) + ring(Cyclohexene) + radical(Cds_S) + radical(C=CCJCO)"""),
)

species(
    label = '[CH]1C2C3CCC12COO3(3424)',
    structure = SMILES('[CH]1C2C3CCC12COO3'),
    E0 = (259.973,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.18527,0.0436015,2.01153e-05,-3.4893e-08,9.53272e-12,31328.9,15.8476], Tmin=(100,'K'), Tmax=(1498.53,'K')), NASAPolynomial(coeffs=[15.0694,0.0513278,-2.97774e-05,6.05898e-09,-4.283e-13,22738.5,-67.3009], Tmin=(1498.53,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(259.973,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsCsCs) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + polycyclic(s3_5_6_ane) + polycyclic(s2_3_6_ane) + polycyclic(s2_3_5_ane) - ring(Cyclopropane) - ring(12dioxane) - ring(Cyclopentane) + radical(bicyclo[3.1.0]hexane-C3)"""),
)

species(
    label = '[CH2]CC1=CC=COOC1(3425)',
    structure = SMILES('[CH2]CC1=CC=COOC1'),
    E0 = (213.939,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,1437.5,1250,1305,750,350,2750,2850,2950,3050,3150,900,950,1000,1050,1100,3000,3100,440,815,1455,1000,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.54717,0.0163799,0.00021527,-3.37323e-07,1.44555e-10,25911.1,31.4613], Tmin=(100,'K'), Tmax=(906.437,'K')), NASAPolynomial(coeffs=[44.6262,-0.0220509,2.05717e-05,-4.15537e-09,2.70542e-13,11507.9,-212.235], Tmin=(906.437,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(213.939,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cds-CdsCsCs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + ring(Cycloheptane) + radical(RCCJ)"""),
)

species(
    label = '[CH]1OOCC2=CC1CC2(3426)',
    structure = SMILES('[CH]1OOCC2=CC1CC2'),
    E0 = (79.2797,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.0599412,0.094755,-8.54592e-05,4.08294e-08,-8.20672e-12,9676.68,-5.34928], Tmin=(100,'K'), Tmax=(1152.69,'K')), NASAPolynomial(coeffs=[13.8654,0.0464317,-2.25757e-05,4.46013e-09,-3.18773e-13,6466.37,-74.5099], Tmin=(1152.69,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(79.2797,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Cyclopentane) + ring(Cycloheptane) + ring(Cyclopentene) + radical(CCsJOOC)"""),
)

species(
    label = '[C]1C=C2CCC1OOC2(3427)',
    structure = SMILES('[C]1=C[C]2CCC1OOC2'),
    E0 = (285.786,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.62476,0.0912028,-8.31818e-05,3.80606e-08,-6.87298e-12,34547.4,1.27535], Tmin=(100,'K'), Tmax=(1340.56,'K')), NASAPolynomial(coeffs=[21.1488,0.0262336,-1.0485e-05,1.90784e-09,-1.30821e-13,28709.7,-110.151], Tmin=(1340.56,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(285.786,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Cyclohexane) + ring(Cycloheptane) + ring(Cyclohexene) + radical(CCJ(C)CO) + radical(Cds_S)"""),
)

species(
    label = 'C1=CC2CC=C1COO2(3428)',
    structure = SMILES('C1=CC2CC=C1COO2'),
    E0 = (5.86544,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.704848,0.0943875,-9.20232e-05,4.50734e-08,-8.67446e-12,882.478,-0.702996], Tmin=(100,'K'), Tmax=(1265.35,'K')), NASAPolynomial(coeffs=[21.2179,0.0250864,-9.87136e-06,1.791e-09,-1.23064e-13,-4665.56,-111.627], Tmin=(1265.35,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(5.86544,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Cyclohexane) + ring(Cycloheptane) + ring(1,3-Cyclohexadiene)"""),
)

species(
    label = 'C1=CC2CCC1=COO2(3429)',
    structure = SMILES('C1=CC2CCC1=COO2'),
    E0 = (5.13533,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.757791,0.08703,-4.94932e-05,-1.47742e-08,1.6473e-11,804.986,-1.30014], Tmin=(100,'K'), Tmax=(950.021,'K')), NASAPolynomial(coeffs=[26.3532,0.0155892,-4.12701e-06,7.10628e-10,-5.42564e-14,-6273.49,-140.848], Tmin=(950.021,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(5.13533,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsOsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Cyclohexane) + ring(Cycloheptane) + ring(Cyclohexene)"""),
)

species(
    label = '[CH]1CC2C=CC1COO2(3430)',
    structure = SMILES('[CH]1CC2C=CC1COO2'),
    E0 = (89.9129,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.659575,0.0918397,-8.02464e-05,3.52226e-08,-6.13135e-12,10990.6,2.59681], Tmin=(100,'K'), Tmax=(1382.25,'K')), NASAPolynomial(coeffs=[21.1896,0.0286125,-1.16339e-05,2.13085e-09,-1.46298e-13,4950.3,-109.886], Tmin=(1382.25,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(89.9129,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Cyclohexane) + ring(Cycloheptane) + ring(Cyclohexene) + radical(Cs_S)"""),
)

species(
    label = '[CH]1OOC2C=CC1CC2(3431)',
    structure = SMILES('[CH]1OOC2C=CC1CC2'),
    E0 = (81.8115,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.945477,0.0961044,-8.71611e-05,3.96606e-08,-7.10303e-12,10028.3,1.36261], Tmin=(100,'K'), Tmax=(1354.95,'K')), NASAPolynomial(coeffs=[22.5732,0.0266739,-1.02977e-05,1.84186e-09,-1.25127e-13,3655,-119.245], Tmin=(1354.95,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(81.8115,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Cyclohexane) + ring(Cycloheptane) + ring(Cyclohexene) + radical(CCsJOOC)"""),
)

species(
    label = '[C]1=CC2CCC1COO2(3432)',
    structure = SMILES('[C]1=CC2CCC1COO2'),
    E0 = (133.213,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.791798,0.0966719,-9.06453e-05,4.30762e-08,-8.10561e-12,16201.6,0.982977], Tmin=(100,'K'), Tmax=(1286.15,'K')), NASAPolynomial(coeffs=[20.9861,0.0289411,-1.16525e-05,2.13066e-09,-1.46656e-13,10599.6,-109.563], Tmin=(1286.15,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(133.213,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Cyclohexane) + ring(Cycloheptane) + ring(Cyclohexene) + radical(Cds_S)"""),
)

species(
    label = '[C]1=CC2CCC1OOC2(3433)',
    structure = SMILES('[C]1=CC2CCC1OOC2'),
    E0 = (133.213,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.791798,0.0966719,-9.06453e-05,4.30762e-08,-8.10561e-12,16201.6,0.982977], Tmin=(100,'K'), Tmax=(1286.15,'K')), NASAPolynomial(coeffs=[20.9861,0.0289411,-1.16525e-05,2.13066e-09,-1.46656e-13,10599.6,-109.563], Tmin=(1286.15,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(133.213,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Cyclohexane) + ring(Cycloheptane) + ring(Cyclohexene) + radical(Cds_S)"""),
)

species(
    label = 'C1=CC2CC[C]1OOC2(3434)',
    structure = SMILES('[CH]1C=C2CCC1COO2'),
    E0 = (44.1414,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.565009,0.0906357,-7.92245e-05,3.52944e-08,-6.26297e-12,5481.42,-0.678419], Tmin=(100,'K'), Tmax=(1354.87,'K')), NASAPolynomial(coeffs=[20.0451,0.0297876,-1.18578e-05,2.14609e-09,-1.464e-13,-103.333,-106.37], Tmin=(1354.87,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(44.1414,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Cyclohexane) + ring(Cycloheptane) + ring(Cyclohexene) + radical(cyclohexene-allyl)"""),
)

species(
    label = '[CH2]C1C=CC(=C)COO1(3435)',
    structure = SMILES('[CH2]C1C=CC(=C)COO1'),
    E0 = (207.115,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2850,2950,3050,3150,900,950,1000,1050,1100,2950,3100,1380,975,1025,1650,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.413741,0.0186282,0.000212731,-3.35767e-07,1.43865e-10,25095.7,30.7323], Tmin=(100,'K'), Tmax=(909.25,'K')), NASAPolynomial(coeffs=[45.5041,-0.0221946,2.01809e-05,-4.03207e-09,2.59771e-13,10383.8,-218.324], Tmin=(909.25,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(207.115,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(428.195,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)OsHH) + group(Cs-CsHHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cycloheptane) + radical(CJCOOH)"""),
)

species(
    label = '[CH2]C12C=CC(C1)OOC2(3436)',
    structure = SMILES('[CH2]C12C=CC(C1)OOC2'),
    E0 = (176.884,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.06449,0.0401911,6.55694e-05,-1.08471e-07,4.17327e-11,21401.3,22.7196], Tmin=(100,'K'), Tmax=(1012.84,'K')), NASAPolynomial(coeffs=[17.678,0.0345822,-1.49861e-05,3.04174e-09,-2.29244e-13,14958.2,-72.836], Tmin=(1012.84,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(176.884,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(428.195,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-Cds)CsCsCs) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s3_5_6_ene_5) + radical(Neopentyl)"""),
)

species(
    label = '[CH2]C12C=CC(CC1)OO2(3437)',
    structure = SMILES('[CH2]C12C=CC(CC1)OO2'),
    E0 = (117.079,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.2399,0.0282006,0.000107955,-1.58647e-07,6.03275e-11,14209.5,27.2421], Tmin=(100,'K'), Tmax=(1002.19,'K')), NASAPolynomial(coeffs=[22.0391,0.0268832,-1.23522e-05,2.72404e-09,-2.18161e-13,5937.8,-93.6165], Tmin=(1002.19,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(117.079,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(428.195,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-Cds)CsCsOs) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(12dioxane) - ring(Cyclohexane) + ring(36dihydro12dioxin) + ring(Cyclohexene) + radical(CJCOOH)"""),
)

species(
    label = 'C=C1C=C[C](CC1)OO(3438)',
    structure = SMILES('C=C1[CH]C=C(CC1)OO'),
    E0 = (77.5973,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.08397,0.0383282,7.63788e-05,-1.22686e-07,4.7738e-11,9460.69,26.4907], Tmin=(100,'K'), Tmax=(992.223,'K')), NASAPolynomial(coeffs=[17.9777,0.034084,-1.37463e-05,2.73403e-09,-2.06063e-13,2964.67,-70.7209], Tmin=(992.223,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(77.5973,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsCs) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclohexane) + radical(C=CCJC=C)"""),
)

species(
    label = 'C=C1C=CC([CH]C1)OO(3439)',
    structure = SMILES('C=C1C=CC([CH]C1)OO'),
    E0 = (147.905,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,2950,3100,1380,975,1025,1650,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.428025,0.0547771,3.70486e-05,-8.68131e-08,3.59498e-11,17938.4,27.2836], Tmin=(100,'K'), Tmax=(1006.97,'K')), NASAPolynomial(coeffs=[20.5458,0.0317569,-1.34093e-05,2.70064e-09,-2.03519e-13,11002.3,-84.2353], Tmin=(1006.97,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(147.905,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclohexane) + radical(CCJCOOH)"""),
)

species(
    label = 'C=C1C=[C]C(CC1)OO(3440)',
    structure = SMILES('C=C1C=[C]C(CC1)OO'),
    E0 = (185.332,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,2950,3100,1380,975,1025,1650,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.368583,0.0573616,2.8147e-05,-7.67058e-08,3.22021e-11,22440.8,25.6659], Tmin=(100,'K'), Tmax=(1013.1,'K')), NASAPolynomial(coeffs=[20.1558,0.0324677,-1.38091e-05,2.76613e-09,-2.06964e-13,15699.7,-83.5356], Tmin=(1013.1,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(185.332,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclohexane) + radical(Cds_S)"""),
)

species(
    label = 'C=C1[CH]CC(C=C1)OO(3441)',
    structure = SMILES('C=C1[CH]CC(C=C1)OO'),
    E0 = (88.6026,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.611162,0.0474212,6.21958e-05,-1.14697e-07,4.61592e-11,10802.5,23.907], Tmin=(100,'K'), Tmax=(994.221,'K')), NASAPolynomial(coeffs=[21.2448,0.0307177,-1.26477e-05,2.57296e-09,-1.97085e-13,3422.29,-92.0008], Tmin=(994.221,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(88.6026,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclohexane) + radical(Allyl_S)"""),
)

species(
    label = 'C=C1[C]=CC(CC1)OO(3442)',
    structure = SMILES('C=C1[C]=CC(CC1)OO'),
    E0 = (146.485,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,2950,3100,1380,975,1025,1650,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.312766,0.0594505,2.32457e-05,-7.21903e-08,3.09488e-11,17769.9,25.6813], Tmin=(100,'K'), Tmax=(1005.74,'K')), NASAPolynomial(coeffs=[19.7625,0.0331206,-1.35854e-05,2.66734e-09,-1.97648e-13,11277,-81.0936], Tmin=(1005.74,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(146.485,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclohexane) + radical(C=CJC=C)"""),
)

species(
    label = '[CH]=C1C=CC(CC1)OO(3443)',
    structure = SMILES('[CH]=C1C=CC(CC1)OO'),
    E0 = (194.586,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3615,1310,387.5,850,1000,3120,650,792.5,1650,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=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 = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.329408,0.0562803,3.62174e-05,-8.83955e-08,3.71101e-11,23557.1,26.4282], Tmin=(100,'K'), Tmax=(1001.04,'K')), NASAPolynomial(coeffs=[21.4852,0.0302989,-1.25895e-05,2.53965e-09,-1.92506e-13,16387.7,-90.3117], Tmin=(1001.04,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(194.586,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclohexane) + radical(Cds_P)"""),
)

species(
    label = 'C=C1C=CC([CH]C1)O[O](3444)',
    structure = SMILES('C=C1C=CC([CH]C1)O[O]'),
    E0 = (299.91,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2950,3100,1380,975,1025,1650,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.711318,0.0509732,3.29954e-05,-7.81972e-08,3.24103e-11,36208,27.0249], Tmin=(100,'K'), Tmax=(1005.86,'K')), NASAPolynomial(coeffs=[18.6698,0.030587,-1.2702e-05,2.52707e-09,-1.88971e-13,30013.8,-72.5515], Tmin=(1005.86,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(299.91,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(403.252,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclohexane) + radical(CCJCOOH) + radical(ROOJ)"""),
)

species(
    label = 'C=C1C=C[C](CC1)O[O](3445)',
    structure = SMILES('C=C1[CH]C=C(CC1)O[O]'),
    E0 = (229.602,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2950,3100,1380,975,1025,1650,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.36769,0.0345181,7.2353e-05,-1.14114e-07,4.42221e-11,27730.3,26.2305], Tmin=(100,'K'), Tmax=(989.749,'K')), NASAPolynomial(coeffs=[16.1057,0.0329079,-1.30356e-05,2.55969e-09,-1.91454e-13,21974.4,-59.0594], Tmin=(989.749,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(229.602,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(403.252,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cds-CdsCsCs) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-CdsHH) + ring(Cyclohexane) + radical(C=CCJC=C) + radical(ROOJ)"""),
)

species(
    label = 'C=C1[CH]CC(C=C1)O[O](3446)',
    structure = SMILES('C=C1[CH]CC(C=C1)O[O]'),
    E0 = (240.607,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,2950,3100,1380,975,1025,1650,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.894804,0.0436122,5.81648e-05,-1.06117e-07,4.26386e-11,29072.1,23.6471], Tmin=(100,'K'), Tmax=(992.042,'K')), NASAPolynomial(coeffs=[19.372,0.0295428,-1.19376e-05,2.39877e-09,-1.82488e-13,22432.3,-80.3351], Tmin=(992.042,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(240.607,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(403.252,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclohexane) + radical(ROOJ) + radical(Allyl_S)"""),
)

species(
    label = 'C=C1C=[C]C(CC1)O[O](3447)',
    structure = SMILES('C=C1C=[C]C(CC1)O[O]'),
    E0 = (337.336,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,2950,3100,1380,975,1025,1650,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.651626,0.0535607,2.40819e-05,-6.80731e-08,2.86548e-11,40710.4,25.4081], Tmin=(100,'K'), Tmax=(1012.69,'K')), NASAPolynomial(coeffs=[18.28,0.0312975,-1.31015e-05,2.59251e-09,-1.92411e-13,34711.2,-71.8527], Tmin=(1012.69,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(337.336,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(403.252,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclohexane) + radical(Cds_S) + radical(ROOJ)"""),
)

species(
    label = 'C=C1[C]=CC(CC1)O[O](3448)',
    structure = SMILES('C=C1[C]=CC(CC1)O[O]'),
    E0 = (298.49,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,2950,3100,1380,975,1025,1650,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.596372,0.0556428,1.92062e-05,-6.35927e-08,2.74174e-11,36039.5,25.4215], Tmin=(100,'K'), Tmax=(1004.28,'K')), NASAPolynomial(coeffs=[17.8856,0.0319525,-1.2879e-05,2.494e-09,-1.8312e-13,30288.9,-69.4042], Tmin=(1004.28,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(298.49,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(403.252,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclohexane) + radical(ROOJ) + radical(C=CJC=C)"""),
)

species(
    label = '[CH]=C1C=CC(CC1)O[O](3449)',
    structure = SMILES('[CH]=C1C=CC(CC1)O[O]'),
    E0 = (346.591,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,3120,650,792.5,1650,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.613031,0.0524721,3.21809e-05,-7.9804e-08,3.35824e-11,41826.7,26.1683], Tmin=(100,'K'), Tmax=(999.278,'K')), NASAPolynomial(coeffs=[19.6096,0.0291286,-1.18819e-05,2.36604e-09,-1.77956e-13,35399,-78.6301], Tmin=(999.278,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(346.591,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(403.252,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclohexane) + radical(ROOJ) + radical(Cds_P)"""),
)

species(
    label = 'C=C1CCC2[CH]C1OO2(3450)',
    structure = SMILES('C=C1CCC2[CH]C1OO2'),
    E0 = (159.754,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.32731,0.034278,7.81332e-05,-1.18987e-07,4.50545e-11,19331.8,23.6805], Tmin=(100,'K'), Tmax=(1006.23,'K')), NASAPolynomial(coeffs=[16.2708,0.0358593,-1.51356e-05,3.03953e-09,-2.28213e-13,13237.1,-63.8474], Tmin=(1006.23,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(159.754,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsOsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + polycyclic(s3_5_6_ane) + radical(CCJCOOH)"""),
)

species(
    label = 'C=C1[CH]C2OOC2CC1(3451)',
    structure = SMILES('C=C1[CH]C2OOC2CC1'),
    E0 = (150.205,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.844302,0.0469579,4.95944e-05,-9.20692e-08,3.59787e-11,18198.7,20.1768], Tmin=(100,'K'), Tmax=(1019.07,'K')), NASAPolynomial(coeffs=[17.2162,0.0370871,-1.59368e-05,3.17559e-09,-2.35667e-13,12037.6,-72.9748], Tmin=(1019.07,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(150.205,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsCs) + group(Cds-CdsHH) + polycyclic(s2_4_6_ane) + radical(C=CCJCO)"""),
)

species(
    label = 'CC1=CC=C(CC1)O[O](3452)',
    structure = SMILES('CC1=CC=C(CC1)O[O]'),
    E0 = (111.258,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([492.5,1135,1000,2750,2800,2850,1350,1500,750,1050,1375,1000,2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.520665,0.0645255,-2.23618e-05,-1.31162e-08,8.43929e-12,13516.8,28.0713], Tmin=(100,'K'), Tmax=(1063.25,'K')), NASAPolynomial(coeffs=[14.6788,0.0349422,-1.40338e-05,2.60861e-09,-1.83168e-13,9167.57,-47.3961], Tmin=(1063.25,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(111.258,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)HHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsOs) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + ring(1,3-Cyclohexadiene) + radical(ROOJ)"""),
)

species(
    label = 'C=C1C=C=CCC1(1198)',
    structure = SMILES('C=C1C=C=CCC1'),
    E0 = (213.151,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2830,2910,2990,3070,3150,900,940,980,1020,1060,1100,2950,3100,1380,975,1025,1650,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (92.1384,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.9368,0.02027,9.60388e-05,-1.36392e-07,5.21272e-11,25732.9,14.841], Tmin=(100,'K'), Tmax=(977.964,'K')), NASAPolynomial(coeffs=[15.9544,0.026172,-1.00047e-05,2.01432e-09,-1.55799e-13,19967.2,-67.9339], Tmin=(977.964,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(213.151,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(357.522,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + group(Cdd-CdsCds) + ring(Cyclohexane)"""),
)

species(
    label = '[O]OC1CCC2=CC1C2(3453)',
    structure = SMILES('[O]OC1CCC2=CC1C2'),
    E0 = (370.405,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.986014,0.0475846,3.37446e-05,-7.35751e-08,2.99739e-11,44674.5,24.2772], Tmin=(100,'K'), Tmax=(1001.68,'K')), NASAPolynomial(coeffs=[15.5265,0.0343525,-1.3576e-05,2.6005e-09,-1.89614e-13,39512.3,-57.1239], Tmin=(1001.68,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(370.405,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(428.195,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + polycyclic(s3_4_6_ene_4) + radical(ROOJ)"""),
)

species(
    label = 'C=C1C=CC([O])CC1(3454)',
    structure = SMILES('C=C1C=CC([O])CC1'),
    E0 = (106.346,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,2950,3100,1380,975,1025,1650,300,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (109.146,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.29759,0.0312133,9.19019e-05,-1.41376e-07,5.53703e-11,12913,20.9012], Tmin=(100,'K'), Tmax=(977.918,'K')), NASAPolynomial(coeffs=[19.4788,0.0273743,-1.03907e-05,2.10784e-09,-1.6441e-13,5984.68,-83.6495], Tmin=(977.918,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(106.346,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + ring(Cyclohexane) + radical(CC(C)OJ)"""),
)

species(
    label = 'C1=CC2C=CC1COO2(3455)',
    structure = SMILES('C1=CC2C=CC1COO2'),
    E0 = (3.61314,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.386186,0.0996668,-0.000111202,6.59653e-08,-1.58404e-11,589.911,-2.09632], Tmin=(100,'K'), Tmax=(1005.06,'K')), NASAPolynomial(coeffs=[15.5471,0.0362539,-1.65608e-05,3.18841e-09,-2.25107e-13,-2612.85,-79.0457], Tmin=(1005.06,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(3.61314,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Cyclohexane) + ring(Cycloheptane) + ring(1,4-Cyclohexadiene)"""),
)

species(
    label = 'C1=CC2CC=C1OOC2(3456)',
    structure = SMILES('C1=CC2CC=C1OOC2'),
    E0 = (16.9159,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.34405,0.0947318,-0.000100061,5.54522e-08,-1.23124e-11,2191.7,-2.39303], Tmin=(100,'K'), Tmax=(1090.29,'K')), NASAPolynomial(coeffs=[16.8073,0.0318084,-1.34934e-05,2.52016e-09,-1.75358e-13,-1548.33,-86.6213], Tmin=(1090.29,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(16.9159,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Cyclohexane) + ring(Cycloheptane) + ring(1,3-Cyclohexadiene)"""),
)

species(
    label = '[CH]1[CH]C2C=CC1COO2(3457)',
    structure = SMILES('[CH]1[CH]C2C=CC1COO2'),
    E0 = (290.328,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.331914,0.0904212,-8.4679e-05,4.03109e-08,-7.66942e-12,35078.3,3.71818], Tmin=(100,'K'), Tmax=(1262.21,'K')), NASAPolynomial(coeffs=[18.6992,0.0301114,-1.30081e-05,2.45661e-09,-1.71881e-13,30274,-92.5278], Tmin=(1262.21,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(290.328,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Cyclohexane) + ring(Cycloheptane) + ring(Cyclohexene) + radical(Cs_S) + radical(CCJCOOH)"""),
)

species(
    label = '[CH]1CC2C=C[C]1OOC2(3458)',
    structure = SMILES('[CH]1CC2[CH]C=C1OOC2'),
    E0 = (244.043,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.554446,0.0875212,-7.76578e-05,3.46424e-08,-6.08508e-12,29526.2,1.78514], Tmin=(100,'K'), Tmax=(1380.72,'K')), NASAPolynomial(coeffs=[21.1564,0.0246241,-9.32709e-06,1.64968e-09,-1.11245e-13,23530.9,-109.961], Tmin=(1380.72,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(244.043,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Cyclohexane) + ring(Cycloheptane) + ring(Cyclohexene) + radical(cyclohexene-allyl) + radical(CCJCO)"""),
)

species(
    label = '[CH]1OOC2[CH]CC1C=C2(3459)',
    structure = SMILES('[CH]1OOC2[CH]CC1C=C2'),
    E0 = (282.226,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.621973,0.0947363,-9.17664e-05,4.49539e-08,-8.71693e-12,34116.2,2.49866], Tmin=(100,'K'), Tmax=(1249.28,'K')), NASAPolynomial(coeffs=[20.248,0.0279124,-1.15297e-05,2.13537e-09,-1.48115e-13,28901.8,-102.831], Tmin=(1249.28,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(282.226,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Cyclohexane) + ring(Cycloheptane) + ring(Cyclohexene) + radical(CCsJOOC) + radical(CCJCOOH)"""),
)

species(
    label = '[C]1=CC2[CH]CC1COO2(3460)',
    structure = SMILES('[C]1=CC2[CH]CC1COO2'),
    E0 = (333.627,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.523292,0.0958677,-9.6873e-05,5.00576e-08,-1.02918e-11,40292.1,2.32258], Tmin=(100,'K'), Tmax=(1177.07,'K')), NASAPolynomial(coeffs=[18.9135,0.0298171,-1.27022e-05,2.38559e-09,-1.6672e-13,35716.3,-94.6174], Tmin=(1177.07,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(333.627,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Cyclohexane) + ring(Cycloheptane) + ring(Cyclohexene) + radical(Cds_S) + radical(CCJCOOH)"""),
)

species(
    label = '[C]1=CC2C[CH]C1OOC2(3461)',
    structure = SMILES('[C]1=CC2C[CH]C1OOC2'),
    E0 = (333.627,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.523292,0.0958677,-9.6873e-05,5.00576e-08,-1.02918e-11,40292.1,2.32258], Tmin=(100,'K'), Tmax=(1177.07,'K')), NASAPolynomial(coeffs=[18.9135,0.0298171,-1.27022e-05,2.38559e-09,-1.6672e-13,35716.3,-94.6174], Tmin=(1177.07,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(333.627,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Cyclohexane) + ring(Cycloheptane) + ring(Cyclohexene) + radical(CCJCOOH) + radical(Cds_S)"""),
)

species(
    label = '[CH]1C2OOCC3CC2C13(3462)',
    structure = SMILES('[CH]1C2OOCC3CC2C13'),
    E0 = (-13.0993,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-2.00472,0.182578,-0.000418132,4.62807e-07,-1.82278e-10,-1407.9,-35.9544], Tmin=(100,'K'), Tmax=(858.137,'K')), NASAPolynomial(coeffs=[-12.0457,0.102996,-5.81035e-05,1.14824e-08,-7.93584e-13,4968.94,38.0654], Tmin=(858.137,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-13.0993,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + polycyclic(PolycyclicRing) + polycyclic(PolycyclicRing) + polycyclic(s2_4_4_ane) - ring(Cyclobutane) - ring(Cyclobutane) - ring(Cycloheptane) + radical(CCJCOOH)"""),
)

species(
    label = '[CH]1C2COOC3C1C3C2(3463)',
    structure = SMILES('[CH]1C2COOC3C1C3C2'),
    E0 = (83.7655,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.169856,0.121204,-0.000258126,3.15798e-07,-1.37135e-10,10176.3,-9.79959], Tmin=(100,'K'), Tmax=(822.017,'K')), NASAPolynomial(coeffs=[-18.0764,0.112121,-6.29583e-05,1.26733e-08,-8.95207e-13,16482.7,94.765], Tmin=(822.017,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(83.7655,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + polycyclic(PolycyclicRing) + polycyclic(s2_3_7_ane) + polycyclic(s2_3_5_ane) - ring(Cyclopropane) - ring(Cycloheptane) - ring(Cyclopentane) + radical(bicyclo[3.1.0]hexane-C5-2)"""),
)

species(
    label = '[CH]=CC1CC=COOC1(3464)',
    structure = SMILES('[CH]=CC1CC=COOC1'),
    E0 = (284.849,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,3010,987.5,1337.5,450,1655,3120,650,792.5,1650,300,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.600312,0.0158148,0.000214483,-3.33919e-07,1.42485e-10,34437.1,31.7114], Tmin=(100,'K'), Tmax=(908.449,'K')), NASAPolynomial(coeffs=[43.792,-0.0201823,1.93425e-05,-3.89267e-09,2.51388e-13,20227.5,-207.533], Tmin=(908.449,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(284.849,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(428.195,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(Cycloheptane) + radical(Cds_P)"""),
)

species(
    label = '[CH2]C1C2C=CC1OOC2(3466)',
    structure = SMILES('[CH2]C1C2C=CC1OOC2'),
    E0 = (176.852,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,3000,3100,440,815,1455,1000,300,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.23964,0.0364729,7.40237e-05,-1.18251e-07,4.61779e-11,21391.4,23.2465], Tmin=(100,'K'), Tmax=(985.068,'K')), NASAPolynomial(coeffs=[16.7703,0.0334949,-1.29379e-05,2.52371e-09,-1.88794e-13,15416.3,-66.2439], Tmin=(985.068,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(176.852,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(428.195,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s3_5_6_ene_5) + radical(Isobutyl)"""),
)

species(
    label = '[CH]1OOCC2C=CC1C2(3467)',
    structure = SMILES('[CH]1OOCC2C=CC1C2'),
    E0 = (79.8909,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-0.262543,0.0948153,-8.23328e-05,3.6518e-08,-6.66042e-12,9760.92,-5.1328], Tmin=(100,'K'), Tmax=(1278.94,'K')), NASAPolynomial(coeffs=[16.8286,0.0413614,-1.96397e-05,3.83833e-09,-2.72405e-13,5389.19,-91.7928], Tmin=(1278.94,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(79.8909,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Cyclopentane) + ring(Cycloheptane) + ring(Cyclopentene) + radical(CCsJOOC)"""),
)

species(
    label = '[C]1CC2C=CC1OOC2(3468)',
    structure = SMILES('[C]1CC2C=CC1OOC2'),
    E0 = (343.586,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[-1.05463,0.0979261,-9.48526e-05,4.5397e-08,-8.4588e-12,41517,1.3628], Tmin=(100,'K'), Tmax=(1313.74,'K')), NASAPolynomial(coeffs=[23.8452,0.0221134,-8.29235e-06,1.47194e-09,-1.00117e-13,34974.5,-125.559], Tmin=(1313.74,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(343.586,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(PolycyclicRing) - ring(Cycloheptane) - ring(Cyclohexane) + ring(Cycloheptane) + ring(Cyclohexene) + radical(CCJ2_triplet)"""),
)

species(
    label = 'C1=CC2C=C(C1)COO2(3469)',
    structure = SMILES('C1=CC2C=C(C1)COO2'),
    E0 = (273.738,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.66413,0.0252218,9.68275e-05,-1.37346e-07,5.1524e-11,33030.3,21.3071], Tmin=(100,'K'), Tmax=(997.13,'K')), NASAPolynomial(coeffs=[16.1633,0.0328917,-1.3745e-05,2.79422e-09,-2.12852e-13,26865.9,-65.0127], Tmin=(997.13,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(273.738,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s3_6_6_diene_1_m)"""),
)

species(
    label = 'C1=CC2=CC(C1)COO2(3470)',
    structure = SMILES('C1=CC2=CC(C1)COO2'),
    E0 = (283.152,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.40013,0.0399614,4.11238e-05,-7.20286e-08,2.69726e-11,34163.8,19.7087], Tmin=(100,'K'), Tmax=(1044.89,'K')), NASAPolynomial(coeffs=[12.7998,0.0382743,-1.66797e-05,3.27691e-09,-2.38662e-13,29491.3,-46.7475], Tmin=(1044.89,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(283.152,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s3_6_6_diene_1_8)"""),
)

species(
    label = 'C1=CC2C[C](C1)COO2(3471)',
    structure = SMILES('C1=CC2C[C](C1)COO2'),
    E0 = (133.682,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.94351,0.020738,0.000104875,-1.38122e-07,4.97646e-11,16173.7,23.7213], Tmin=(100,'K'), Tmax=(1013.08,'K')), NASAPolynomial(coeffs=[12.7671,0.0407023,-1.75192e-05,3.5114e-09,-2.61811e-13,10763.1,-44.5167], Tmin=(1013.08,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(133.682,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s3_6_6_ene_1) + radical(C2CJCOOH)"""),
)

species(
    label = 'C1=C[C]2CC(C1)COO2(3472)',
    structure = SMILES('C1=C[C]2CC(C1)COO2'),
    E0 = (128.791,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.45343,0.0381735,5.19461e-05,-8.05596e-08,2.88229e-11,15596.8,20.5694], Tmin=(100,'K'), Tmax=(1064.98,'K')), NASAPolynomial(coeffs=[11.7352,0.04437,-1.99008e-05,3.92751e-09,-2.85267e-13,10865.5,-41.6131], Tmin=(1064.98,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(128.791,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s3_6_6_ene_1) + radical(C2CsJOOC)"""),
)

species(
    label = '[CH]1OOC2C=CCC1C2(1318)',
    structure = SMILES('[CH]1OOC2C=CCC1C2'),
    E0 = (129.212,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.38309,0.0356543,6.88269e-05,-1.04746e-07,3.89179e-11,15653.9,20.4905], Tmin=(100,'K'), Tmax=(1022.82,'K')), NASAPolynomial(coeffs=[14.257,0.0398084,-1.71922e-05,3.41644e-09,-2.52406e-13,10169.5,-55.8454], Tmin=(1022.82,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(129.212,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s3_6_6_ene_1) + radical(CCsJOOC)"""),
)

species(
    label = '[C]1=CCC2COOC1C2(3473)',
    structure = SMILES('[C]1=CCC2COOC1C2'),
    E0 = (180.613,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.32194,0.0386418,5.74002e-05,-9.17528e-08,3.41312e-11,21836.7,20.8892], Tmin=(100,'K'), Tmax=(1033.18,'K')), NASAPolynomial(coeffs=[13.8511,0.0401843,-1.75033e-05,3.46668e-09,-2.54639e-13,16576.4,-52.8935], Tmin=(1033.18,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(180.613,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s3_6_6_ene_1) + radical(Cds_S)"""),
)

species(
    label = '[C]1=CC2CC(C1)COO2(3474)',
    structure = SMILES('[C]1=CC2CC(C1)COO2'),
    E0 = (180.613,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.32194,0.0386418,5.74002e-05,-9.17528e-08,3.41312e-11,21836.7,20.8892], Tmin=(100,'K'), Tmax=(1033.18,'K')), NASAPolynomial(coeffs=[13.8511,0.0401843,-1.75033e-05,3.46668e-09,-2.54639e-13,16576.4,-52.8935], Tmin=(1033.18,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(180.613,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s3_6_6_ene_1) + radical(Cds_S)"""),
)

species(
    label = '[CH]1[C]2CC=CC1OOC2(3475)',
    structure = SMILES('[CH]1[C]2CC=CC1OOC2'),
    E0 = (334.097,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.96953,0.0227373,8.91516e-05,-1.19341e-07,4.27916e-11,40274.7,25.9339], Tmin=(100,'K'), Tmax=(1024,'K')), NASAPolynomial(coeffs=[12.1047,0.0392682,-1.72722e-05,3.46609e-09,-2.57344e-13,35256.7,-37.5698], Tmin=(1024,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(334.097,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s3_6_6_ene_1) + radical(C2CJCOOH) + radical(CCJCOOH)"""),
)

species(
    label = '[CH]1C=CC2[CH]C1COO2(3476)',
    structure = SMILES('[CH]1C=CC2[CH]C1OOC2'),
    E0 = (261.509,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.11603,0.0429225,4.77637e-05,-8.53562e-08,3.27648e-11,31573.9,19.7837], Tmin=(100,'K'), Tmax=(1028.11,'K')), NASAPolynomial(coeffs=[15.4931,0.0368343,-1.60803e-05,3.20131e-09,-2.36421e-13,25983.2,-62.7879], Tmin=(1028.11,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(261.509,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s3_6_6_ene_1) + radical(C=CCJCO) + radical(CCJCOOH)"""),
)

species(
    label = '[CH]1[C]2C=CCC1COO2(3477)',
    structure = SMILES('[CH]1[C]2C=CCC1COO2'),
    E0 = (329.206,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.4791,0.040148,3.64532e-05,-6.22971e-08,2.21695e-11,39697.9,22.7851], Tmin=(100,'K'), Tmax=(1093.44,'K')), NASAPolynomial(coeffs=[11.2763,0.0426134,-1.94772e-05,3.84208e-09,-2.77571e-13,35265.5,-35.8272], Tmin=(1093.44,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(329.206,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s3_6_6_ene_1) + radical(C2CsJOOC) + radical(CCJCOOH)"""),
)

species(
    label = '[CH]1OOC2[CH]C1CC=C2(2731)',
    structure = SMILES('[CH]1OOC2[CH]C1CC=C2'),
    E0 = (329.627,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.40703,0.0376734,5.30581e-05,-8.59454e-08,3.1955e-11,39755,22.7108], Tmin=(100,'K'), Tmax=(1037.71,'K')), NASAPolynomial(coeffs=[13.6334,0.0383115,-1.69102e-05,3.36307e-09,-2.47285e-13,34645.7,-49.1186], Tmin=(1037.71,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(329.627,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s3_6_6_ene_1) + radical(CCJCOOH) + radical(CCsJOOC)"""),
)

species(
    label = '[C]1=CC2[CH]C(C1)COO2(3478)',
    structure = SMILES('[C]1=CC2[CH]C(C1)COO2'),
    E0 = (381.028,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.34529,0.0406625,4.16541e-05,-7.30255e-08,2.72195e-11,45937.8,23.112], Tmin=(100,'K'), Tmax=(1051.82,'K')), NASAPolynomial(coeffs=[13.2661,0.0386257,-1.71874e-05,3.40556e-09,-2.48891e-13,41035.1,-46.3862], Tmin=(1051.82,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(381.028,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s3_6_6_ene_1) + radical(CCJCOOH) + radical(Cds_S)"""),
)

species(
    label = '[C]1=CCC2[CH]C1OOC2(3479)',
    structure = SMILES('[C]1=CCC2[CH]C1OOC2'),
    E0 = (381.028,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.34529,0.0406625,4.16541e-05,-7.30255e-08,2.72195e-11,45937.8,23.112], Tmin=(100,'K'), Tmax=(1051.82,'K')), NASAPolynomial(coeffs=[13.2661,0.0386257,-1.71874e-05,3.40556e-09,-2.48891e-13,41035.1,-46.3862], Tmin=(1051.82,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(381.028,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s3_6_6_ene_1) + radical(Cds_S) + radical(CCJCOOH)"""),
)

species(
    label = '[CH]1C2CC3COOC1C23(3480)',
    structure = SMILES('[CH]1C2CC3COOC1C23'),
    E0 = (299.249,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.18738,0.0406489,2.39943e-05,-3.70714e-08,1.01658e-11,36055.2,14.2804], Tmin=(100,'K'), Tmax=(1453.87,'K')), NASAPolynomial(coeffs=[12.1427,0.0526075,-2.89409e-05,5.81763e-09,-4.1025e-13,29001.8,-51.7759], Tmin=(1453.87,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(299.249,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + polycyclic(s2_4_6_ane) + polycyclic(s2_4_6_ane) + polycyclic(s2_4_4_ane) - ring(Cyclobutane) - ring(Cyclobutane) - ring(12dioxane) + radical(CCJCOOH)"""),
)

species(
    label = '[CH]1CC2COOC3C1C23(3481)',
    structure = SMILES('[CH]1CC2COOC3C1C23'),
    E0 = (195.712,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.98559,0.038913,2.22812e-05,-3.1977e-08,7.95019e-12,23560.5,12.8236], Tmin=(100,'K'), Tmax=(1629.06,'K')), NASAPolynomial(coeffs=[15.3292,0.0523768,-3.04205e-05,6.08435e-09,-4.22037e-13,13730.6,-70.5777], Tmin=(1629.06,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(195.712,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsCsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsCsHH) + group(Cs-CsOsHH) + polycyclic(s2_5_6_ane) + polycyclic(s2_3_6_ane) + polycyclic(s2_3_5_ane) - ring(Cyclopentane) - ring(12dioxane) - ring(Cyclopropane) + radical(bicyclo[3.1.0]hexane-C5-2)"""),
)

species(
    label = '[CH2]OOC1C=CCC=C1(3482)',
    structure = SMILES('[CH2]OOC1C=CCC=C1'),
    E0 = (181.01,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2816.67,2883.33,2950,3016.67,3083.33,3150,900,933.333,966.667,1000,1033.33,1066.67,1100,350,500,795,815,3000,3100,440,815,1455,1000,300,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.445716,0.0614694,7.38469e-07,-4.06456e-08,1.80812e-11,21912.8,30.5146], Tmin=(100,'K'), Tmax=(1052.69,'K')), NASAPolynomial(coeffs=[16.9258,0.0358522,-1.54862e-05,3.02111e-09,-2.19048e-13,16392.8,-59.577], Tmin=(1052.69,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(181.01,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(419.881,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-Cds)(Cds-Cds)OsH) + group(Cs-(Cds-Cds)(Cds-Cds)HH) + group(Cs-OsHHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + ring(1,4-Cyclohexadiene) + radical(CsJOOC)"""),
)

species(
    label = '[CH]=CCC1C=COOC1(3483)',
    structure = SMILES('[CH]=CCC1C=COOC1'),
    E0 = (257.785,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2850,2950,3050,3150,900,950,1000,1050,1100,3010,987.5,1337.5,450,1655,3120,650,792.5,1650,2750,2850,1437.5,1250,1305,750,350,300,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
        HinderedRotor(inertia=(0.156089,'amu*angstrom^2'), symmetry=1, barrier=(3.5888,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[0.451366,0.0601655,1.01751e-05,-6.16695e-08,2.98722e-11,31148.4,28.4497], Tmin=(100,'K'), Tmax=(943.582,'K')), NASAPolynomial(coeffs=[18.7374,0.0272072,-8.26701e-06,1.40759e-09,-9.98342e-14,25713.9,-69.2195], Tmin=(943.582,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(257.785,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(424.038,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsOsH) + group(Cds-CdsHH) + ring(34dihydro12dioxin) + radical(Cds_P)"""),
)

species(
    label = '[CH]1COOC2C=CCC12(3485)',
    structure = SMILES('[CH]1COOC2C=CCC12'),
    E0 = (169.548,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.22392,0.0432865,4.11028e-05,-7.22482e-08,2.65666e-11,20507,23.6604], Tmin=(100,'K'), Tmax=(1065.46,'K')), NASAPolynomial(coeffs=[13.0515,0.0424477,-1.90487e-05,3.76523e-09,-2.73865e-13,15513.9,-45.7549], Tmin=(1065.46,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(169.548,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_5_6_ene_6) + radical(CCJCOOH)"""),
)

species(
    label = '[CH]1CC=CC2OOCC12(3486)',
    structure = SMILES('[CH]1CC=CC2OOCC12'),
    E0 = (154.345,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.42387,0.0393686,4.7329e-05,-7.52062e-08,2.67444e-11,18670.8,23.338], Tmin=(100,'K'), Tmax=(1079.02,'K')), NASAPolynomial(coeffs=[11.8455,0.0443579,-2.02498e-05,4.01521e-09,-2.91691e-13,13882.3,-39.5005], Tmin=(1079.02,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(154.345,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_5_6_ene_1) + radical(Cs_S)"""),
)

species(
    label = '[CH]1OOCC2CC=CC12(3487)',
    structure = SMILES('[CH]1OOCC2CC=CC12'),
    E0 = (160.581,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,2900,2950,3000,3050,3100,3150,900,925,950,975,1000,1025,1050,1075,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (125.145,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.2251,0.0450499,3.35396e-05,-6.24559e-08,2.28168e-11,19426.9,20.838], Tmin=(100,'K'), Tmax=(1079.32,'K')), NASAPolynomial(coeffs=[11.8765,0.0444802,-1.97374e-05,3.84893e-09,-2.76866e-13,14861.5,-41.8598], Tmin=(1079.32,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(160.581,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(432.353,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_5_6_ene_6) + radical(CCsJOOC)"""),
)

species(
    label = '[C]1C2CC=CC1OOC2(3488)',
    structure = SMILES('[C]1C2CC=CC1OOC2'),
    E0 = (390.986,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2807.14,2864.29,2921.43,2978.57,3035.71,3092.86,3150,900,928.571,957.143,985.714,1014.29,1042.86,1071.43,1100,300,800,800,800,800,800,800,800,800,800,800,800,800,800,800,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600,1600],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (124.137,'amu'),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[1.30765,0.0370675,6.26194e-05,-1.01019e-07,3.84563e-11,47141.1,20.3704], Tmin=(100,'K'), Tmax=(1015.08,'K')), NASAPolynomial(coeffs=[15.6969,0.0349997,-1.5058e-05,3.01845e-09,-2.25211e-13,41405.1,-63.1295], Tmin=(1015.08,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(390.986,'kJ/mol'), Cp0=(33.2579,'J/(mol*K)'), CpInf=(407.409,'J/(mol*K)'), comment="""Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsCsCsH) + group(Cs-CsCsHH) + group(Cs-(Cds-Cds)CsOsH) + group(Cs-(Cds-Cds)CsHH) + group(Cs-CsOsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s3_6_6_ene_1) + radical(CCJ2_triplet)"""),
)

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

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

species(
    label = 'Ar(8)',
    structure = SMILES('[Ar]'),
    E0 = (-6.19426,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (39.348,'amu'),
    collisionModel = TransportData(shapeIndex=0, epsilon=(1134.93,'J/mol'), sigma=(3.33,'angstroms'), dipoleMoment=(0,'C*m'), polarizability=(0,'angstroms^3'), rotrelaxcollnum=0.0, comment="""GRI-Mech"""),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,9.24385e-15,-1.3678e-17,6.66185e-21,-1.00107e-24,-745,4.3663], Tmin=(100,'K'), Tmax=(3459.6,'K')), NASAPolynomial(coeffs=[2.5,9.20456e-12,-3.58608e-15,6.15199e-19,-3.92042e-23,-745,4.3663], Tmin=(3459.6,'K'), Tmax=(5000,'K'))], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(-6.19426,'kJ/mol'), Cp0=(20.7862,'J/(mol*K)'), CpInf=(20.7862,'J/(mol*K)'), label="""Ar""", comment="""Thermo library: BurkeH2O2"""),
)

transitionState(
    label = 'TS1',
    E0 = (344.326,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (219.102,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (600.691,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (510.184,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (629.675,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (675.723,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS7',
    E0 = (566.867,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS8',
    E0 = (661.726,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS9',
    E0 = (595.026,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS10',
    E0 = (572.416,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS11',
    E0 = (572.416,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS12',
    E0 = (638.93,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS13',
    E0 = (393.509,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS14',
    E0 = (396.583,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS15',
    E0 = (424.791,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS16',
    E0 = (302.454,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS17',
    E0 = (302.454,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS18',
    E0 = (302.084,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS19',
    E0 = (199.259,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS20',
    E0 = (288.947,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS21',
    E0 = (339.451,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS22',
    E0 = (367.056,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS23',
    E0 = (231.914,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS24',
    E0 = (323.976,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS25',
    E0 = (453.438,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS26',
    E0 = (356.082,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS27',
    E0 = (268.763,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS28',
    E0 = (276.392,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS29',
    E0 = (215.06,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS30',
    E0 = (358.698,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS31',
    E0 = (425.242,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS32',
    E0 = (286.24,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS33',
    E0 = (158.252,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS34',
    E0 = (169.465,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS35',
    E0 = (247.926,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS36',
    E0 = (266.864,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS37',
    E0 = (229.601,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS38',
    E0 = (393.699,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS39',
    E0 = (253.081,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS40',
    E0 = (397.83,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS41',
    E0 = (428.891,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS42',
    E0 = (434.747,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS43',
    E0 = (520.677,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS44',
    E0 = (569.937,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS45',
    E0 = (569.937,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS46',
    E0 = (535.287,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS47',
    E0 = (535.287,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS48',
    E0 = (146.243,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS49',
    E0 = (216.654,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS50',
    E0 = (163.384,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS51',
    E0 = (169.794,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS52',
    E0 = (166.255,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS53',
    E0 = (259.672,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS54',
    E0 = (242.716,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS55',
    E0 = (365.503,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS56',
    E0 = (241.734,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS57',
    E0 = (342.761,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS58',
    E0 = (279.101,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS59',
    E0 = (170.569,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS60',
    E0 = (199.722,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS61',
    E0 = (173.979,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS62',
    E0 = (286.235,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS63',
    E0 = (357.188,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS64',
    E0 = (159.039,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS65',
    E0 = (434.136,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS66',
    E0 = (434.136,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS67',
    E0 = (534.116,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS68',
    E0 = (450.122,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS69',
    E0 = (569.325,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS70',
    E0 = (534.676,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS71',
    E0 = (534.676,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS72',
    E0 = (265.406,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS73',
    E0 = (180.886,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS74',
    E0 = (545.537,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS75',
    E0 = (236.772,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS76',
    E0 = (301.779,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS77',
    E0 = (242.104,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS78',
    E0 = (364.892,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS79',
    E0 = (238.721,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS80',
    E0 = (363.339,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS81',
    E0 = (202.746,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS82',
    E0 = (333.134,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS83',
    E0 = (223.123,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS84',
    E0 = (139.553,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS85',
    E0 = (430.413,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS86',
    E0 = (409.825,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS87',
    E0 = (424.22,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS88',
    E0 = (368.171,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS89',
    E0 = (344.062,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS90',
    E0 = (461.646,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS91',
    E0 = (259.973,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS92',
    E0 = (409.75,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS93',
    E0 = (239.215,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS94',
    E0 = (497.579,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS95',
    E0 = (218.243,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS96',
    E0 = (223.697,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS97',
    E0 = (251.415,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS98',
    E0 = (228.382,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS99',
    E0 = (315.794,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS100',
    E0 = (152.353,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS101',
    E0 = (272.959,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS102',
    E0 = (117.905,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS103',
    E0 = (232.637,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS104',
    E0 = (161.665,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS105',
    E0 = (334.202,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS106',
    E0 = (119.717,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS107',
    E0 = (164.472,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS108',
    E0 = (232.003,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS109',
    E0 = (286.509,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS110',
    E0 = (148.657,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS111',
    E0 = (179.526,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS112',
    E0 = (346.107,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS113',
    E0 = (164.803,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS114',
    E0 = (511.702,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS115',
    E0 = (441.913,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS116',
    E0 = (458.163,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS117',
    E0 = (549.129,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS118',
    E0 = (514.479,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS119',
    E0 = (558.383,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS120',
    E0 = (180.246,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS121',
    E0 = (150.205,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS122',
    E0 = (274.973,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS123',
    E0 = (224.178,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS124',
    E0 = (278.152,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS125',
    E0 = (370.405,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS126',
    E0 = (349.351,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS127',
    E0 = (216.717,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS128',
    E0 = (238.163,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS129',
    E0 = (248.905,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS130',
    E0 = (228.097,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS131',
    E0 = (273.606,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS132',
    E0 = (142.28,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS133',
    E0 = (177.521,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS134',
    E0 = (424.738,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS135',
    E0 = (502.12,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS136',
    E0 = (455.836,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS137',
    E0 = (494.019,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS138',
    E0 = (545.42,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS139',
    E0 = (545.42,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS140',
    E0 = (226.643,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS141',
    E0 = (256.451,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS142',
    E0 = (286.104,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS143',
    E0 = (192.639,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS144',
    E0 = (336.787,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS145',
    E0 = (255.721,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS146',
    E0 = (555.378,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS147',
    E0 = (494.609,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS148',
    E0 = (504.399,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS149',
    E0 = (297.576,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS150',
    E0 = (275.498,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS151',
    E0 = (270.798,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS152',
    E0 = (291.927,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS153',
    E0 = (321.006,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS154',
    E0 = (224.921,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS155',
    E0 = (545.889,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS156',
    E0 = (479.064,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS157',
    E0 = (540.998,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS158',
    E0 = (541.419,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS159',
    E0 = (592.82,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS160',
    E0 = (592.82,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS161',
    E0 = (300.383,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS162',
    E0 = (323.402,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS163',
    E0 = (376.822,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS164',
    E0 = (259.04,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS165',
    E0 = (272.319,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS166',
    E0 = (329.483,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS167',
    E0 = (314.28,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS168',
    E0 = (320.516,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS169',
    E0 = (602.778,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction2',
    reactants = ['C=CC=CC=CCO[O](3375)'],
    products = ['S(687)(686)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(5.67327e+12,'s^-1'), n=-0.101958, Ea=(164.285,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1_3_5_unsaturated_hexane] for rate rule [linear_1_3_5_hexatriene]
Euclidian distance = 1.0
family: Intra_Diels_alder_monocyclic"""),
)

reaction(
    label = 'reaction1',
    reactants = ['O2(2)(2)', '[CH2]C=CC=CC=C(878)'],
    products = ['C=CC=CC=CCO[O](3375)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(197565,'m^3/(mol*s)'), n=0.576325, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_pri_rad;O2_birad] + [C_rad/H2/Cd;Y_rad] for rate rule [C_rad/H2/Cd;O2_birad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 4.0
family: R_Recombination
Ea raised from -2.0 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction12',
    reactants = ['[CH]=CC=CC=C(3632)', '[CH2]O[O](1428)'],
    products = ['C=CC=CC=CCO[O](3375)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(6.41031e+09,'m^3/(mol*s)'), n=-0.9855, Ea=(1.09644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad;C_pri_rad] for rate rule [Cd_pri_rad;C_rad/H2/O]
Euclidian distance = 1.41421356237
family: R_Recombination"""),
)

reaction(
    label = 'reaction13',
    reactants = ['H(3)(3)', 'C=CC=CC=C[CH]O[O](2709)'],
    products = ['C=CC=CC=CCO[O](3375)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(1.59671e+07,'m^3/(mol*s)'), n=0.0113737, Ea=(2.96199,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/OneDe;H_rad] for rate rule [C_rad/H/OneDeO;H_rad]
Euclidian distance = 1.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction14',
    reactants = ['H(3)(3)', 'C=CC=CC=[C]CO[O](7515)'],
    products = ['C=CC=CC=CCO[O](3375)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 40 used for Cd_rad/NonDe;H_rad
Exact match found for rate rule [Cd_rad/NonDe;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction15',
    reactants = ['CH2CHCHCH(913)', '[CH]=CCO[O](2607)'],
    products = ['C=CC=CC=CCO[O](3375)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','+|-',1.2e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 89 used for Cd_pri_rad;Cd_pri_rad
Exact match found for rate rule [Cd_pri_rad;Cd_pri_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction16',
    reactants = ['H(3)(3)', 'C=CC=C[C]=CCO[O](7516)'],
    products = ['C=CC=CC=CCO[O](3375)'],
    transitionState = 'TS7',
    kinetics = Arrhenius(A=(6.117e+14,'cm^3/(mol*s)'), n=-0.152, Ea=(4.19655,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 49 used for Cd_rad/Cd;H_rad
Exact match found for rate rule [Cd_rad/Cd;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction17',
    reactants = ['C2H3(28)(29)', '[CH]=CC=CCO[O](2610)'],
    products = ['C=CC=CC=CCO[O](3375)'],
    transitionState = 'TS8',
    kinetics = Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','+|-',1.2e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 89 used for Cd_pri_rad;Cd_pri_rad
Exact match found for rate rule [Cd_pri_rad;Cd_pri_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction18',
    reactants = ['H(3)(3)', 'C=C[C]=CC=CCO[O](7517)'],
    products = ['C=CC=CC=CCO[O](3375)'],
    transitionState = 'TS9',
    kinetics = Arrhenius(A=(6.117e+14,'cm^3/(mol*s)'), n=-0.152, Ea=(4.19655,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 49 used for Cd_rad/Cd;H_rad
Exact match found for rate rule [Cd_rad/Cd;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction19',
    reactants = ['H(3)(3)', 'C=CC=[C]C=CCO[O](7518)'],
    products = ['C=CC=CC=CCO[O](3375)'],
    transitionState = 'TS10',
    kinetics = Arrhenius(A=(6.117e+14,'cm^3/(mol*s)'), n=-0.152, Ea=(4.19655,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 49 used for Cd_rad/Cd;H_rad
Exact match found for rate rule [Cd_rad/Cd;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction20',
    reactants = ['H(3)(3)', 'C=[C]C=CC=CCO[O](7519)'],
    products = ['C=CC=CC=CCO[O](3375)'],
    transitionState = 'TS11',
    kinetics = Arrhenius(A=(6.117e+14,'cm^3/(mol*s)'), n=-0.152, Ea=(4.19655,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 49 used for Cd_rad/Cd;H_rad
Exact match found for rate rule [Cd_rad/Cd;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction21',
    reactants = ['H(3)(3)', '[CH]=CC=CC=CCO[O](7520)'],
    products = ['C=CC=CC=CCO[O](3375)'],
    transitionState = 'TS12',
    kinetics = Arrhenius(A=(1.21e+14,'cm^3/(mol*s)','+|-',4.82e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 60 used for H_rad;Cd_pri_rad
Exact match found for rate rule [Cd_pri_rad;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction25',
    reactants = ['C=CCC=CC=CO[O](7522)'],
    products = ['C=CC=CC=CCO[O](3375)'],
    transitionState = 'TS13',
    kinetics = Arrhenius(A=(9.66e+08,'s^-1'), n=1.162, Ea=(185.28,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [1_3_pentadiene;CH2(C)_1;unsaturated_end]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_ene_reaction"""),
)

reaction(
    label = 'reaction26',
    reactants = ['CC=CC=C=CCO[O](7523)'],
    products = ['C=CC=CC=CCO[O](3375)'],
    transitionState = 'TS14',
    kinetics = Arrhenius(A=(2.53605e+09,'s^-1'), n=1.02346, Ea=(163.761,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [1_3_unsaturated_pentane_backbone;CH_end;CddC_2] + [1_3_pentadiene;CH_end;unsaturated_end] for rate rule [1_3_pentadiene;CH3_1;CddC_2]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 3.0
family: Intra_ene_reaction"""),
)

reaction(
    label = 'reaction27',
    reactants = ['C=C=CC=CCCO[O](7524)'],
    products = ['C=CC=CC=CCO[O](3375)'],
    transitionState = 'TS15',
    kinetics = Arrhenius(A=(9.66e+08,'s^-1'), n=1.162, Ea=(185.28,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1_3_pentadiene;CH2(C)_1;unsaturated_end] for rate rule [1_3_pentadiene;CH2(C)_1;CddC_2]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_ene_reaction"""),
)

reaction(
    label = 'reaction29',
    reactants = ['C=CC=CC=CCO[O](3375)'],
    products = ['C=CC1C=CC1CO[O](7525)'],
    transitionState = 'TS16',
    kinetics = Arrhenius(A=(4.99998e+11,'s^-1'), n=0.0559095, Ea=(122.413,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1,3-butadiene_backbone;C=C_1;C=C_2] for rate rule [1,3-butadiene_backbone;CdH(C)_1;CdH(C)_2]
Euclidian distance = 1.41421356237
family: Intra_2+2_cycloaddition_Cd"""),
)

reaction(
    label = 'reaction30',
    reactants = ['C=CC=CC=CCO[O](3375)'],
    products = ['[O]OCC=CC1C=CC1(7526)'],
    transitionState = 'TS17',
    kinetics = Arrhenius(A=(4.99998e+11,'s^-1'), n=0.0559095, Ea=(122.413,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1,3-butadiene_backbone;C=C_1;C=C_2] for rate rule [1,3-butadiene_backbone;CdH(C)_1;CdH2_2]
Euclidian distance = 1.41421356237
family: Intra_2+2_cycloaddition_Cd"""),
)

reaction(
    label = 'reaction2',
    reactants = ['C=CC=CC=CCO[O](3375)'],
    products = ['C=CC=C[CH]C1COO1(7507)'],
    transitionState = 'TS18',
    kinetics = Arrhenius(A=(2.724e+10,'s^-1','*|/',3), n=0.478, Ea=(122.043,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [R5_SS_D;doublebond_intra;radadd_intra_O] for rate rule [R5_SS_D;doublebond_intra_HCd_pri;radadd_intra_O]
Euclidian distance = 3.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction3',
    reactants = ['C=CC=CC=CCO[O](3375)'],
    products = ['[CH2]C=CC1C=CCOO1(3484)'],
    transitionState = 'TS19',
    kinetics = Arrhenius(A=(94220.9,'s^-1'), n=1.26617, Ea=(19.2173,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7_SSSR;doublebond_intra;radadd_intra] for rate rule [R7_SSSM_D;doublebond_intra_HCd_pri;radadd_intra_O]
Euclidian distance = 3.74165738677
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction4',
    reactants = ['C=CC=CC=CCO[O](3375)'],
    products = ['[CH2]C1C=CC=CCOO1(7508)'],
    transitionState = 'TS20',
    kinetics = Arrhenius(A=(3.19557e+09,'s^-1'), n=0.501475, Ea=(108.906,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7plus;doublebond_intra_2H_pri;radadd_intra] for rate rule [R9;doublebond_intra_2H_pri;radadd_intra_O]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction6',
    reactants = ['C=CC=CC=CCO[O](3375)'],
    products = ['C=CC=CC=C[CH]OO(7509)'],
    transitionState = 'TS21',
    kinetics = Arrhenius(A=(3.32e+07,'s^-1'), n=1.69, Ea=(159.41,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3H_SS_O;O_rad_out;Cs_H_out_H/Cd] for rate rule [R3H_SS_O;O_rad_out;Cs_H_out_H/(Cd-Cd-Cd-Cd-Cd)]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction7',
    reactants = ['C=CC=CC=[C]COO(7510)'],
    products = ['C=CC=CC=CCO[O](3375)'],
    transitionState = 'TS22',
    kinetics = Arrhenius(A=(1.286e+08,'s^-1'), n=1.323, Ea=(101.177,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_RSR;Cd_rad_out_Cd;XH_out] for rate rule [R4H_SSS;Cd_rad_out_Cd;O_H_out]
Euclidian distance = 2.2360679775
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['C=CC=C[C]=CCOO(7511)'],
    products = ['C=CC=CC=CCO[O](3375)'],
    transitionState = 'TS23',
    kinetics = Arrhenius(A=(136000,'s^-1'), n=1.9199, Ea=(33.0402,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H;Cd_rad_out_single;XH_out] for rate rule [R5H_DSSS;Cd_rad_out_singleDe_Cd;O_H_out]
Euclidian distance = 3.74165738677
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['C=CC=[C]C=CCOO(7512)'],
    products = ['C=CC=CC=CCO[O](3375)'],
    transitionState = 'TS24',
    kinetics = Arrhenius(A=(1.62236e+06,'s^-1'), n=1.59783, Ea=(119.552,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [RnH;Cd_rad_out_Cd;XH_out] + [R6H_SMSSR;Y_rad_out;XH_out] for rate rule [R6H_SMSSR;Cd_rad_out_Cd;O_H_out]
Euclidian distance = 3.16227766017
family: intra_H_migration"""),
)

reaction(
    label = 'reaction10',
    reactants = ['C=C[C]=CC=CCOO(7513)'],
    products = ['C=CC=CC=CCO[O](3375)'],
    transitionState = 'TS25',
    kinetics = Arrhenius(A=(1.61756e+09,'s^-1'), n=1.29078, Ea=(226.405,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleDe_Cd;XH_out] for rate rule [R7H;Cd_rad_out_singleDe_Cd;O_H_out]
Euclidian distance = 2.2360679775
family: intra_H_migration"""),
)

reaction(
    label = 'reaction11',
    reactants = ['C=[C]C=CC=CCOO(7514)'],
    products = ['C=CC=CC=CCO[O](3375)'],
    transitionState = 'TS26',
    kinetics = Arrhenius(A=(4.81182e+08,'s^-1'), n=1.25566, Ea=(151.659,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_Cd;XH_out] for rate rule [R8H;Cd_rad_out_Cd;O_H_out]
Euclidian distance = 2.2360679775
family: intra_H_migration"""),
)

reaction(
    label = 'reaction22',
    reactants = ['C=CC=CC=CCO[O](3375)'],
    products = ['C=CC=CC1[CH]COO1(7486)'],
    transitionState = 'TS27',
    kinetics = Arrhenius(A=(1.81589e+09,'s^-1'), n=0.403324, Ea=(88.7211,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R5_linear;doublebond_intra_pri_HCd;radadd_intra] + [R5_SS_D;doublebond_intra_pri;radadd_intra] for rate rule [R5_SS_D;doublebond_intra_pri_HCd;radadd_intra_O]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction23',
    reactants = ['C=CC=CC=CCO[O](3375)'],
    products = ['C=CC1C=C[CH]COO1(3465)'],
    transitionState = 'TS28',
    kinetics = Arrhenius(A=(4.54269e+17,'s^-1'), n=-0.500262, Ea=(96.3509,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7;doublebond_intra_pri_HCd;radadd_intra] for rate rule [R7_linear;doublebond_intra_pri_HCd;radadd_intra_O]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction24',
    reactants = ['C=CC=CC=CCO[O](3375)'],
    products = ['[CH]1C=CC=CCOOC1(7521)'],
    transitionState = 'TS29',
    kinetics = Arrhenius(A=(1.06679e+09,'s^-1'), n=0.473387, Ea=(35.0186,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6plus;doublebond_intra_pri_2H;radadd_intra] for rate rule [R9_linear;doublebond_intra_pri_2H;radadd_intra_O]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction28',
    reactants = ['C=CC=CC=CCO[O](3375)'],
    products = ['HO2(8)(9)', 'C=C=CC=CC=C(3634)'],
    transitionState = 'TS30',
    kinetics = Arrhenius(A=(3.63e+09,'s^-1'), n=1.11, Ea=(178.657,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 15 used for R2OO_0H_2H
Exact match found for rate rule [R2OO_0H_2H]
Euclidian distance = 0
family: HO2_Elimination_from_PeroxyRadical"""),
)

reaction(
    label = 'reaction31',
    reactants = ['O(4)(4)', 'C=CC=CC=CC[O](7527)'],
    products = ['C=CC=CC=CCO[O](3375)'],
    transitionState = 'TS31',
    kinetics = Arrhenius(A=(1355.7,'m^3/(mol*s)'), n=1.40819, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 3 used for O_rad/NonDe;O_birad
Exact match found for rate rule [O_rad/NonDe;O_birad]
Euclidian distance = 0
family: Birad_R_Recombination
Ea raised from -12.0 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction3',
    reactants = ['S(687)(686)'],
    products = ['OO[CH]C1C=CC=CC1(3376)'],
    transitionState = 'TS32',
    kinetics = Arrhenius(A=(2.44e+09,'s^-1'), n=1.17, Ea=(165.937,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 242 used for R3H_SS_O;O_rad_out;Cs_H_out_H/(NonDeC/Cs)
Exact match found for rate rule [R3H_SS_O;O_rad_out;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction4',
    reactants = ['S(687)(686)'],
    products = ['OOC[C]1C=CC=CC1(3377)'],
    transitionState = 'TS33',
    kinetics = Arrhenius(A=(0.00181,'s^-1'), n=4.25, Ea=(37.9489,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [R4H_SSS;Y_rad_out;Cs_H_out_OneDe] for rate rule [R4H_SSS_OCs;O_rad_out;Cs_H_out_(CdCdCd)]
Euclidian distance = 2.44948974278
family: intra_H_migration"""),
)

reaction(
    label = 'reaction5',
    reactants = ['S(687)(686)'],
    products = ['OOCC1[CH]C=CC=C1(3378)'],
    transitionState = 'TS34',
    kinetics = Arrhenius(A=(12044.4,'s^-1'), n=1.9, Ea=(49.162,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_SSSS;Y_rad_out;Cs_H_out_H/Cd] for rate rule [R5H_SSSS_OCC;O_rad_out;Cs_H_out_H/(Cd-Cd-Cd)]
Euclidian distance = 1.73205080757
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction6',
    reactants = ['OOCC1[C]=CC=CC1(3379)'],
    products = ['S(687)(686)'],
    transitionState = 'TS35',
    kinetics = Arrhenius(A=(67170.6,'s^-1'), n=1.77845, Ea=(41.7861,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_SSSS;Y_rad_out;XH_out] for rate rule [R5H_SSSS;Cd_rad_out_Cd;O_H_out]
Euclidian distance = 3.16227766017
family: intra_H_migration"""),
)

reaction(
    label = 'reaction7',
    reactants = ['OOCC1C=CC=[C]C1(3380)'],
    products = ['S(687)(686)'],
    transitionState = 'TS36',
    kinetics = Arrhenius(A=(564.492,'s^-1'), n=2.19647, Ea=(60.7245,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6H_SSSSS;Y_rad_out;XH_out] for rate rule [R6H_SSSSS;Cd_rad_out_Cd;O_H_out]
Euclidian distance = 3.16227766017
family: intra_H_migration"""),
)

reaction(
    label = 'reaction8',
    reactants = ['OOCC1C=[C]C=CC1(3381)'],
    products = ['S(687)(686)'],
    transitionState = 'TS37',
    kinetics = Arrhenius(A=(13085.7,'s^-1'), n=1.78967, Ea=(62.3074,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6H_RSSSR;Y_rad_out;XH_out] for rate rule [R6H_DSSSS;Cd_rad_out_singleDe_Cd;O_H_out]
Euclidian distance = 4.58257569496
family: intra_H_migration"""),
)

reaction(
    label = 'reaction9',
    reactants = ['OOCC1C=C[C]=CC1(3382)'],
    products = ['S(687)(686)'],
    transitionState = 'TS38',
    kinetics = Arrhenius(A=(1.61756e+09,'s^-1'), n=1.29078, Ea=(226.405,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleDe_Cd;XH_out] for rate rule [R7H;Cd_rad_out_singleDe_Cd;O_H_out]
Euclidian distance = 2.2360679775
family: intra_H_migration"""),
)

reaction(
    label = 'reaction1',
    reactants = ['O2(2)(2)', 'C7H9(681)(680)'],
    products = ['S(687)(686)'],
    transitionState = 'TS39',
    kinetics = Arrhenius(A=(8.21765e+07,'m^3/(mol*s)'), n=-0.529675, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 1 used for O2_birad;C_rad/H2/Cs
Exact match found for rate rule [C_rad/H2/Cs;O2_birad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -1.8 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction10',
    reactants = ['C6H7(464)(463)', '[CH2]O[O](1428)'],
    products = ['S(687)(686)'],
    transitionState = 'TS40',
    kinetics = Arrhenius(A=(5.42928e+07,'m^3/(mol*s)'), n=0.107721, Ea=(5.76381,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C_rad/H/CdCs;Y_rad] for rate rule [C_rad/H/CdCs;C_rad/H2/O]
Euclidian distance = 3.0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction11',
    reactants = ['H(3)(3)', '[O]OC[C]1C=CC=CC1(3383)'],
    products = ['S(687)(686)'],
    transitionState = 'TS41',
    kinetics = Arrhenius(A=(2.92e+13,'cm^3/(mol*s)'), n=0.18, Ea=(0.518816,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""From training reaction 123 used for H_rad;C_rad/OneDeCs2
Exact match found for rate rule [C_rad/OneDeCs2;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction12',
    reactants = ['H(3)(3)', '[O]OCC1[CH]C=CC=C1(3384)'],
    products = ['S(687)(686)'],
    transitionState = 'TS42',
    kinetics = Arrhenius(A=(5.42928e+07,'m^3/(mol*s)'), n=0.107721, Ea=(5.76381,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 36 used for C_rad/H/CdCs;H_rad
Exact match found for rate rule [C_rad/H/CdCs;H_rad]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction13',
    reactants = ['H(3)(3)', '[O]O[CH]C1C=CC=CC1(3385)'],
    products = ['S(687)(686)'],
    transitionState = 'TS43',
    kinetics = Arrhenius(A=(4.18e+12,'cm^3/(mol*s)'), n=-0.085, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/CsO;Y_rad] for rate rule [C_rad/H/CsO;H_rad]
Euclidian distance = 1.0
family: R_Recombination
Ea raised from -2.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction14',
    reactants = ['H(3)(3)', '[O]OCC1[C]=CC=CC1(3386)'],
    products = ['S(687)(686)'],
    transitionState = 'TS44',
    kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 40 used for Cd_rad/NonDe;H_rad
Exact match found for rate rule [Cd_rad/NonDe;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction15',
    reactants = ['H(3)(3)', '[O]OCC1C=CC=[C]C1(3387)'],
    products = ['S(687)(686)'],
    transitionState = 'TS45',
    kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 40 used for Cd_rad/NonDe;H_rad
Exact match found for rate rule [Cd_rad/NonDe;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction16',
    reactants = ['H(3)(3)', '[O]OCC1C=C[C]=CC1(3388)'],
    products = ['S(687)(686)'],
    transitionState = 'TS46',
    kinetics = Arrhenius(A=(6.117e+14,'cm^3/(mol*s)'), n=-0.152, Ea=(4.19655,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 49 used for Cd_rad/Cd;H_rad
Exact match found for rate rule [H_rad;Cd_rad/Cd]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction17',
    reactants = ['H(3)(3)', '[O]OCC1C=[C]C=CC1(3389)'],
    products = ['S(687)(686)'],
    transitionState = 'TS47',
    kinetics = Arrhenius(A=(6.117e+14,'cm^3/(mol*s)'), n=-0.152, Ea=(4.19655,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 49 used for Cd_rad/Cd;H_rad
Exact match found for rate rule [Cd_rad/Cd;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction18',
    reactants = ['S(687)(686)'],
    products = ['S(689)(688)'],
    transitionState = 'TS48',
    kinetics = Arrhenius(A=(3.125e+09,'s^-1'), n=0.76, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_cyclic;doublebond_intra_pri_HCd;radadd_intra] for rate rule [Rn3c6_beta_short;doublebond_intra_pri_HCd;radadd_intra_O]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction19',
    reactants = ['S(687)(686)'],
    products = ['S(688)(687)'],
    transitionState = 'TS49',
    kinetics = Arrhenius(A=(4.54269e+17,'s^-1'), n=-0.500262, Ea=(96.3509,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7_cyclic;doublebond_intra_pri_HCd;radadd_intra] for rate rule [Rn3c6_gamma;doublebond_intra_pri_HCd;radadd_intra_O]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction20',
    reactants = ['S(687)(686)'],
    products = ['[CH]1C=CC2COOC1C2(3390)'],
    transitionState = 'TS50',
    kinetics = Arrhenius(A=(3.95208e+10,'s^-1'), n=0.228823, Ea=(43.0818,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6plus;doublebond_intra_pri_HNd_Cs;radadd_intra] for rate rule [Rn3c6_beta_long;doublebond_intra_pri_HNd_Cs;radadd_intra_O]
Euclidian distance = 3.16227766017
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction21',
    reactants = ['S(687)(686)'],
    products = ['[CH]1C=CCC2COOC12(3391)'],
    transitionState = 'TS51',
    kinetics = Arrhenius(A=(1.99832e+10,'s^-1'), n=0.37247, Ea=(49.4918,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6plus;doublebond_intra_pri;radadd_intra] for rate rule [Rn3c6_alpha_long;doublebond_intra_pri;radadd_intra_O]
Euclidian distance = 3.16227766017
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction22',
    reactants = ['S(687)(686)'],
    products = ['S(685)(684)'],
    transitionState = 'TS52',
    kinetics = Arrhenius(A=(2.125e+09,'s^-1'), n=0.991, Ea=(45.9529,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1_3_pentadiene;CH_end;CdHC_2] for rate rule [1_3_pentadiene;CH(C)C_1;CdHC_2]
Euclidian distance = 1.0
family: Intra_ene_reaction"""),
)

reaction(
    label = 'reaction23',
    reactants = ['S(687)(686)'],
    products = ['HO2(8)(9)', 'C7H8(690)(689)'],
    transitionState = 'TS53',
    kinetics = Arrhenius(A=(9.58174e+10,'s^-1'), n=0.573333, Ea=(139.369,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2OO] for rate rule [R2OO_NdDe_2H]
Euclidian distance = 2.0
family: HO2_Elimination_from_PeroxyRadical"""),
)

reaction(
    label = 'reaction24',
    reactants = ['S(687)(686)'],
    products = ['[O]OCC1CC2C=CC21(3392)'],
    transitionState = 'TS54',
    kinetics = Arrhenius(A=(4.99998e+11,'s^-1'), n=0.0559095, Ea=(122.413,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1,3-butadiene_backbone;C=C_1;C=C_2] for rate rule [1,3-butadiene_backbone;CdH(C)_1;CdH(C)_2]
Euclidian distance = 1.41421356237
family: Intra_2+2_cycloaddition_Cd"""),
)

reaction(
    label = 'reaction25',
    reactants = ['O(4)(4)', '[O]CC1C=CC=CC1(3393)'],
    products = ['S(687)(686)'],
    transitionState = 'TS55',
    kinetics = Arrhenius(A=(1355.7,'m^3/(mol*s)'), n=1.40819, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 3 used for O_rad/NonDe;O_birad
Exact match found for rate rule [O_rad/NonDe;O_birad]
Euclidian distance = 0
family: Birad_R_Recombination
Ea raised from -12.0 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction26',
    reactants = ['S(685)(684)'],
    products = ['[CH]1C=CCCC12COO2(3394)'],
    transitionState = 'TS56',
    kinetics = Arrhenius(A=(2.724e+10,'s^-1','*|/',3), n=0.478, Ea=(122.043,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [R5_SS_D;doublebond_intra;radadd_intra_O] for rate rule [R5_SS_D;doublebond_intra_HDe_secNd;radadd_intra_O]
Euclidian distance = 2.0
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction27',
    reactants = ['C=CC=CC(=C)CO[O](3395)'],
    products = ['S(685)(684)'],
    transitionState = 'TS57',
    kinetics = Arrhenius(A=(5.67327e+12,'s^-1'), n=-0.101958, Ea=(164.285,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1_3_5_unsaturated_hexane] for rate rule [linear_1_3_5_hexatriene]
Euclidian distance = 1.0
family: Intra_Diels_alder_monocyclic"""),
)

reaction(
    label = 'reaction28',
    reactants = ['S(685)(684)'],
    products = ['OO[CH]C1=CC=CCC1(3396)'],
    transitionState = 'TS58',
    kinetics = Arrhenius(A=(3.32e+07,'s^-1'), n=1.69, Ea=(159.41,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R3H_SS_O;O_rad_out;Cs_H_out_H/Cd] for rate rule [R3H_SS_O;O_rad_out;Cs_H_out_H/(Cd-Cd-Cd)]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction29',
    reactants = ['S(685)(684)'],
    products = ['OOCC1[CH]CC=CC=1(3397)'],
    transitionState = 'TS59',
    kinetics = Arrhenius(A=(1.19599e+09,'s^-1'), n=0.63, Ea=(50.8774,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R5H_SSSS;O_rad_out;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction30',
    reactants = ['OOCC1=[C]C=CCC1(3398)'],
    products = ['S(685)(684)'],
    transitionState = 'TS60',
    kinetics = Arrhenius(A=(136000,'s^-1'), n=1.9199, Ea=(33.0402,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H;Cd_rad_out_single;XH_out] for rate rule [R5H_DSSS;Cd_rad_out_singleDe_Cd;O_H_out]
Euclidian distance = 3.74165738677
family: intra_H_migration"""),
)

reaction(
    label = 'reaction31',
    reactants = ['S(685)(684)'],
    products = ['OOC[C]1C=CC=CC1(3377)'],
    transitionState = 'TS61',
    kinetics = Arrhenius(A=(120.747,'s^-1'), n=2.0375, Ea=(54.2874,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6H_SSSSS;Y_rad_out;Cs_H_out_H/Cd] for rate rule [R6H_SSSSS;O_rad_out;Cs_H_out_H/(Cd-Cd-Cd)]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction32',
    reactants = ['OOCC1=C[C]=CCC1(3399)'],
    products = ['S(685)(684)'],
    transitionState = 'TS62',
    kinetics = Arrhenius(A=(1.62236e+06,'s^-1'), n=1.59783, Ea=(119.552,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [RnH;Cd_rad_out_Cd;XH_out] + [R6H_SMSSR;Y_rad_out;XH_out] for rate rule [R6H_SMSSR;Cd_rad_out_Cd;O_H_out]
Euclidian distance = 3.16227766017
family: intra_H_migration"""),
)

reaction(
    label = 'reaction33',
    reactants = ['OOCC1=CC=[C]CC1(3400)'],
    products = ['S(685)(684)'],
    transitionState = 'TS63',
    kinetics = Arrhenius(A=(4.81182e+08,'s^-1'), n=1.25566, Ea=(151.659,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_Cd;XH_out] for rate rule [R7H;Cd_rad_out_Cd;O_H_out]
Euclidian distance = 2.2360679775
family: intra_H_migration"""),
)

reaction(
    label = 'reaction34',
    reactants = ['O2(2)(2)', 'C7H9(682)(681)'],
    products = ['S(685)(684)'],
    transitionState = 'TS64',
    kinetics = Arrhenius(A=(98782.6,'m^3/(mol*s)'), n=0.576325, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C_pri_rad;O2_birad] + [C_rad/H2/Cd;Y_rad] for rate rule [C_rad/H2/Cd;O2_birad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination
Ea raised from -2.0 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction35',
    reactants = ['H(3)(3)', '[O]OCC1[CH]CC=CC=1(3401)'],
    products = ['S(685)(684)'],
    transitionState = 'TS65',
    kinetics = Arrhenius(A=(2.71464e+07,'m^3/(mol*s)'), n=0.107721, Ea=(5.76381,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 36 used for C_rad/H/CdCs;H_rad
Exact match found for rate rule [C_rad/H/CdCs;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction36',
    reactants = ['H(3)(3)', '[O]OC[C]1C=CC=CC1(3383)'],
    products = ['S(685)(684)'],
    transitionState = 'TS66',
    kinetics = Arrhenius(A=(2.71464e+07,'m^3/(mol*s)'), n=0.107721, Ea=(5.76381,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 36 used for C_rad/H/CdCs;H_rad
Exact match found for rate rule [C_rad/H/CdCs;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction37',
    reactants = ['[C]1=CC=CCC1(1217)', '[CH2]O[O](1428)'],
    products = ['S(685)(684)'],
    transitionState = 'TS67',
    kinetics = Arrhenius(A=(6.41031e+09,'m^3/(mol*s)'), n=-0.9855, Ea=(1.09644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_rad;C_pri_rad] for rate rule [Cd_rad/NonDe;C_rad/H2/O]
Euclidian distance = 2.2360679775
family: R_Recombination"""),
)

reaction(
    label = 'reaction38',
    reactants = ['H(3)(3)', '[O]O[CH]C1=CC=CCC1(3402)'],
    products = ['S(685)(684)'],
    transitionState = 'TS68',
    kinetics = Arrhenius(A=(1.59671e+07,'m^3/(mol*s)'), n=0.0113737, Ea=(2.96199,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/OneDe;H_rad] for rate rule [C_rad/H/OneDeO;H_rad]
Euclidian distance = 1.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction39',
    reactants = ['H(3)(3)', '[O]OCC1=CC=[C]CC1(3403)'],
    products = ['S(685)(684)'],
    transitionState = 'TS69',
    kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 40 used for Cd_rad/NonDe;H_rad
Exact match found for rate rule [Cd_rad/NonDe;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction40',
    reactants = ['H(3)(3)', '[O]OCC1=[C]C=CCC1(3404)'],
    products = ['S(685)(684)'],
    transitionState = 'TS70',
    kinetics = Arrhenius(A=(6.117e+14,'cm^3/(mol*s)'), n=-0.152, Ea=(4.19655,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 49 used for Cd_rad/Cd;H_rad
Exact match found for rate rule [Cd_rad/Cd;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction41',
    reactants = ['H(3)(3)', '[O]OCC1=C[C]=CCC1(3405)'],
    products = ['S(685)(684)'],
    transitionState = 'TS71',
    kinetics = Arrhenius(A=(6.117e+14,'cm^3/(mol*s)'), n=-0.152, Ea=(4.19655,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 49 used for Cd_rad/Cd;H_rad
Exact match found for rate rule [H_rad;Cd_rad/Cd]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction42',
    reactants = ['S(685)(684)'],
    products = ['C1=CC2OOC[C]2CC1(3406)'],
    transitionState = 'TS72',
    kinetics = Arrhenius(A=(7.16118e+10,'s^-1'), n=-0.279759, Ea=(145.715,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn3cx_alpha;doublebond_intra_secNd;radadd_intra] for rate rule [Rn3c6_alpha_short;doublebond_intra_secNd_HCd;radadd_intra_O]
Euclidian distance = 2.44948974278
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction43',
    reactants = ['S(685)(684)'],
    products = ['S(686)(685)'],
    transitionState = 'TS73',
    kinetics = Arrhenius(A=(9.09021e+13,'s^-1'), n=-0.0858201, Ea=(61.1948,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7_cyclic;doublebond_intra_pri;radadd_intra] for rate rule [Rn3c6_gamma;doublebond_intra_pri_HNd_Cs;radadd_intra_O]
Euclidian distance = 3.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction44',
    reactants = ['S(685)(684)'],
    products = ['[CH]1CCC2=CC1OOC2(3407)'],
    transitionState = 'TS74',
    kinetics = Arrhenius(A=(3.76775e+13,'s^-1'), n=0.129869, Ea=(425.846,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6plus;doublebond_intra_pri_HCd;radadd_intra] for rate rule [Rn3c6_beta_long;doublebond_intra_pri_HCd;radadd_intra_O]
Euclidian distance = 3.16227766017
family: Intra_R_Add_Endocyclic
Ea raised from 425.0 to 425.8 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction45',
    reactants = ['[O]OCC1C=CCCC=1(3408)'],
    products = ['S(685)(684)'],
    transitionState = 'TS75',
    kinetics = Arrhenius(A=(2.0262e+09,'s^-1'), n=1.0765, Ea=(115.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [1_3_pentadiene;CH_end;CdHC_2] + [1_3_pentadiene;CH2(C)_1;unsaturated_end] for rate rule [1_3_pentadiene;CH2(C)_1;CdHC_2]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: Intra_ene_reaction"""),
)

reaction(
    label = 'reaction46',
    reactants = ['[O]OC=C1C=CCCC1(3409)'],
    products = ['S(685)(684)'],
    transitionState = 'TS76',
    kinetics = Arrhenius(A=(9.66e+08,'s^-1'), n=1.162, Ea=(185.28,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [1_3_pentadiene;CH2(C)_1;unsaturated_end]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: Intra_ene_reaction"""),
)

reaction(
    label = 'reaction47',
    reactants = ['S(685)(684)'],
    products = ['[O]OCC12C=CC1CC2(3410)'],
    transitionState = 'TS77',
    kinetics = Arrhenius(A=(4.99998e+11,'s^-1'), n=0.0559095, Ea=(122.413,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1,3-butadiene_backbone;C=C_1;C=C_2] for rate rule [1,3-butadiene_backbone;Cd(C)C_1;CdH(C)_2]
Euclidian distance = 1.41421356237
family: Intra_2+2_cycloaddition_Cd"""),
)

reaction(
    label = 'reaction48',
    reactants = ['O(4)(4)', '[O]CC1=CC=CCC1(3411)'],
    products = ['S(685)(684)'],
    transitionState = 'TS78',
    kinetics = Arrhenius(A=(1355.7,'m^3/(mol*s)'), n=1.40819, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 3 used for O_rad/NonDe;O_birad
Exact match found for rate rule [O_rad/NonDe;O_birad]
Euclidian distance = 0
family: Birad_R_Recombination
Ea raised from -12.0 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction49',
    reactants = ['H(3)(3)', 'C1C=C2CCC=1COO2(3412)'],
    products = ['S(686)(685)'],
    transitionState = 'TS79',
    kinetics = Arrhenius(A=(170.641,'m^3/(mol*s)'), n=1.56204, Ea=(11.2897,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds_Cds;HJ] for rate rule [Cds-OsCs_Cds;HJ]
Euclidian distance = 1.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction50',
    reactants = ['H(3)(3)', 'C1=CC2CCC=1COO2(3413)'],
    products = ['S(686)(685)'],
    transitionState = 'TS80',
    kinetics = Arrhenius(A=(5.46e+08,'cm^3/(mol*s)'), n=1.64, Ea=(15.8155,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2714 used for Ca_Cds-CsH;HJ
Exact match found for rate rule [Ca_Cds-CsH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction51',
    reactants = ['C1C[C]2CCC=1COO2(3414)'],
    products = ['S(686)(685)'],
    transitionState = 'TS81',
    kinetics = Arrhenius(A=(20108.5,'s^-1'), n=2.606, Ea=(121.63,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;C_rad_out_NonDe;Cs_H_out_H/Cd] for rate rule [R2H_S;C_rad_out_NDMustO;Cs_H_out_H/Cd]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction52',
    reactants = ['[C]1CC2CCC=1COO2(3415)'],
    products = ['S(686)(685)'],
    transitionState = 'TS82',
    kinetics = Arrhenius(A=(1.9054e+11,'s^-1'), n=0.853, Ea=(200.196,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_S;Cd_rad_out_Cd;Cs_H_out_H/(NonDeC/Cs)]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction53',
    reactants = ['[CH]1CC2=CCC1OOC2(3416)'],
    products = ['S(686)(685)'],
    transitionState = 'TS83',
    kinetics = Arrhenius(A=(6.82e+09,'s^-1'), n=0.73, Ea=(127.612,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 219 used for R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out_H/Cd
Exact match found for rate rule [R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out_H/Cd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction54',
    reactants = ['[CH]1CC2CC=C1COO2(3417)'],
    products = ['S(686)(685)'],
    transitionState = 'TS84',
    kinetics = Arrhenius(A=(7.12e+06,'s^-1'), n=1.75, Ea=(105.855,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R4H_SSS;C_rad_out_H/Cd;Cs_H_out_H/Cd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 4.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction55',
    reactants = ['S(686)(685)'],
    products = ['[CH]1OOC2CC=C1CC2(3418)'],
    transitionState = 'TS85',
    kinetics = Arrhenius(A=(2e+10,'s^-1'), n=0, Ea=(418.4,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [R4H_SDS;C_rad_out_H/NonDeC;Cs_H_out] for rate rule [R4H_SDS;C_rad_out_H/NonDeC;Cs_H_out_OOH/H]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction56',
    reactants = ['H(3)(3)', '[CH]1C=C2CC[C]1OOC2(3419)'],
    products = ['S(686)(685)'],
    transitionState = 'TS86',
    kinetics = Arrhenius(A=(4.34601e+06,'m^3/(mol*s)'), n=0.278532, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -1.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction57',
    reactants = ['H(3)(3)', '[CH]1C=C2C[CH]C1OOC2(3420)'],
    products = ['S(686)(685)'],
    transitionState = 'TS87',
    kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 59 used for H_rad;C_rad/H/NonDeC
Exact match found for rate rule [C_rad/H/NonDeC;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction58',
    reactants = ['H(3)(3)', '[CH]1CC2[CH]C=C1COO2(3421)'],
    products = ['S(686)(685)'],
    transitionState = 'TS88',
    kinetics = Arrhenius(A=(2.71464e+07,'m^3/(mol*s)'), n=0.107721, Ea=(5.76381,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 36 used for C_rad/H/CdCs;H_rad
Exact match found for rate rule [C_rad/H/CdCs;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction59',
    reactants = ['H(3)(3)', '[CH]1OOC2[CH]C=C1CC2(3422)'],
    products = ['S(686)(685)'],
    transitionState = 'TS89',
    kinetics = Arrhenius(A=(1.59671e+07,'m^3/(mol*s)'), n=0.0113737, Ea=(2.96199,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/OneDe;H_rad] for rate rule [C_rad/H/OneDeO;H_rad]
Euclidian distance = 1.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction60',
    reactants = ['H(3)(3)', '[C]1[CH]C2CCC=1COO2(3423)'],
    products = ['S(686)(685)'],
    transitionState = 'TS90',
    kinetics = Arrhenius(A=(4.34601e+06,'m^3/(mol*s)'), n=0.278532, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Y_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -1.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction61',
    reactants = ['S(686)(685)'],
    products = ['[CH]1C2C3CCC12COO3(3424)'],
    transitionState = 'TS91',
    kinetics = Arrhenius(A=(4.00063e+13,'s^-1'), n=-0.283562, Ea=(247.96,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn0c6_beta_short;doublebond_intra_pri;radadd_intra_cs] for rate rule [Rn0c6_beta_short;doublebond_intra_pri_NdNd;radadd_intra_csHCs]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic
Ea raised from 245.3 to 248.0 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction62',
    reactants = ['[CH2]CC1=CC=COOC1(3425)'],
    products = ['S(686)(685)'],
    transitionState = 'TS92',
    kinetics = Arrhenius(A=(1.41e+11,'s^-1'), n=0.2, Ea=(195.811,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_cyclic;doublebond_intra_pri_HNd;radadd_intra_cs2H] for rate rule [Rn2c7_gamma_short;doublebond_intra_pri_HNd_O;radadd_intra_cs2H]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction63',
    reactants = ['[CH]1OOCC2=CC1CC2(3426)'],
    products = ['S(686)(685)'],
    transitionState = 'TS93',
    kinetics = Arrhenius(A=(6.55606e+10,'s^-1'), n=0.64, Ea=(159.935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-HC)CJ;CsJ;C]
Euclidian distance = 0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction64',
    reactants = ['H(3)(3)', '[C]1C=C2CCC1OOC2(3427)'],
    products = ['S(686)(685)'],
    transitionState = 'TS94',
    kinetics = Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Birad]
Euclidian distance = 0
family: Birad_R_Recombination"""),
)

reaction(
    label = 'reaction65',
    reactants = ['H(3)(3)', 'C1=CC2CC=C1COO2(3428)'],
    products = ['S(686)(685)'],
    transitionState = 'TS95',
    kinetics = Arrhenius(A=(1.52e+08,'cm^3/(mol*s)'), n=1.64, Ea=(0.58576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2558 used for Cds-CsH_Cds-CdCs;HJ
Exact match found for rate rule [Cds-CsH_Cds-CdCs;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction66',
    reactants = ['H(3)(3)', 'C1=CC2CCC1=COO2(3429)'],
    products = ['S(686)(685)'],
    transitionState = 'TS96',
    kinetics = Arrhenius(A=(2.182e+10,'cm^3/(mol*s)'), n=0.859, Ea=(6.76971,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [Cds-OsH_Cds;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction67',
    reactants = ['[CH]1CC2C=CC1COO2(3430)'],
    products = ['S(686)(685)'],
    transitionState = 'TS97',
    kinetics = Arrhenius(A=(1.41e+08,'s^-1'), n=1.52, Ea=(161.502,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cd]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction68',
    reactants = ['[CH]1OOC2C=CC1CC2(3431)'],
    products = ['S(686)(685)'],
    transitionState = 'TS98',
    kinetics = Arrhenius(A=(1.96379e+08,'s^-1'), n=1.46437, Ea=(146.571,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;C_rad_out_1H;Cs_H_out_Cd] for rate rule [R2H_S;C_rad_out_H/NonDeO;Cs_H_out_Cd]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction69',
    reactants = ['[C]1=CC2CCC1COO2(3432)'],
    products = ['S(686)(685)'],
    transitionState = 'TS99',
    kinetics = Arrhenius(A=(3.677e+10,'s^-1'), n=0.839, Ea=(182.581,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Cd_rad_out_Cd;Cs_H_out_noH] for rate rule [R2H_S;Cd_rad_out_Cd;Cs_H_out_Cs2]
Euclidian distance = 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction70',
    reactants = ['S(688)(687)'],
    products = ['S(686)(685)'],
    transitionState = 'TS100',
    kinetics = Arrhenius(A=(2.76e-23,'s^-1'), n=10.17, Ea=(56.5677,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_OneDe] for rate rule [R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out_Cd]
Euclidian distance = 1.41421356237
family: intra_H_migration"""),
)

reaction(
    label = 'reaction71',
    reactants = ['[C]1=CC2CCC1OOC2(3433)'],
    products = ['S(686)(685)'],
    transitionState = 'TS101',
    kinetics = Arrhenius(A=(8.05e+09,'s^-1'), n=0.86, Ea=(139.746,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 202 used for R3H_DS;Cd_rad_out_Cs;Cs_H_out_Cs2
Exact match found for rate rule [R3H_DS;Cd_rad_out_Cs;Cs_H_out_Cs2]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction72',
    reactants = ['C1=CC2CC[C]1OOC2(3434)'],
    products = ['S(686)(685)'],
    transitionState = 'TS102',
    kinetics = Arrhenius(A=(5802.24,'s^-1'), n=2.415, Ea=(73.7639,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_SSS;C_rad_out_single;Cs_H_out_noH] for rate rule [R4H_SSS;C_rad_out_OneDe/O;Cs_H_out_noH]
Euclidian distance = 3.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction73',
    reactants = ['[CH2]C1C=CC(=C)COO1(3435)'],
    products = ['S(686)(685)'],
    transitionState = 'TS103',
    kinetics = Arrhenius(A=(1.46e+06,'s^-1'), n=1.02, Ea=(25.5224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [R6_SSR;doublebond_intra_secNd_2H;radadd_intra_cs2H] for rate rule [R6_SSM_D;doublebond_intra_secNd_2H;radadd_intra_cs2H]
Euclidian distance = 2.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction74',
    reactants = ['S(684)(683)'],
    products = ['S(686)(685)'],
    transitionState = 'TS104',
    kinetics = Arrhenius(A=(8.62196e+06,'s^-1'), n=0.867572, Ea=(62.1704,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7_linear;doublebond_intra;radadd_intra] for rate rule [R7_linear;doublebond_intra_secDe_2H;radadd_intra_O]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction75',
    reactants = ['[CH2]C12C=CC(C1)OOC2(3436)'],
    products = ['S(686)(685)'],
    transitionState = 'TS105',
    kinetics = Arrhenius(A=(1.33e+08,'s^-1'), n=1.36, Ea=(157.318,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-R!HR!H)CJ;CsJ-HH;C]
Euclidian distance = 0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction76',
    reactants = ['S(684)(683)'],
    products = ['[CH2]C12C=CC(CC1)OO2(3437)'],
    transitionState = 'TS106',
    kinetics = Arrhenius(A=(19155.5,'s^-1'), n=1.402, Ea=(20.2227,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R7_SSSS_D;doublebond_intra_2H;radadd_intra] for rate rule [R7_SSSS_D;doublebond_intra_2H_secDe;radadd_intra_O]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Exocyclic"""),
)

reaction(
    label = 'reaction77',
    reactants = ['S(684)(683)'],
    products = ['C=C1C=C[C](CC1)OO(3438)'],
    transitionState = 'TS107',
    kinetics = Arrhenius(A=(2.3012e-19,'s^-1'), n=9.03667, Ea=(64.9775,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS;Y_rad_out;Cs_H_out_OneDe] for rate rule [R3H_SS_O;O_rad_out;Cs_H_out_(CdCdCd)]
Euclidian distance = 2.44948974278
family: intra_H_migration"""),
)

reaction(
    label = 'reaction78',
    reactants = ['C=C1C=CC([CH]C1)OO(3439)'],
    products = ['S(684)(683)'],
    transitionState = 'TS108',
    kinetics = Arrhenius(A=(2960,'s^-1'), n=2.11, Ea=(84.0984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 323 used for R4H_SSS;C_rad_out_H/NonDeC;O_H_out
Exact match found for rate rule [R4H_SSS;C_rad_out_H/NonDeC;O_H_out]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction79',
    reactants = ['C=C1C=[C]C(CC1)OO(3440)'],
    products = ['S(684)(683)'],
    transitionState = 'TS109',
    kinetics = Arrhenius(A=(1.286e+08,'s^-1'), n=1.323, Ea=(101.177,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_RSR;Cd_rad_out_Cd;XH_out] for rate rule [R4H_SSS;Cd_rad_out_Cd;O_H_out]
Euclidian distance = 2.2360679775
family: intra_H_migration"""),
)

reaction(
    label = 'reaction80',
    reactants = ['S(684)(683)'],
    products = ['C=C1[CH]CC(C=C1)OO(3441)'],
    transitionState = 'TS110',
    kinetics = Arrhenius(A=(12044.4,'s^-1'), n=1.9, Ea=(49.162,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H_SSSS;Y_rad_out;Cs_H_out_H/Cd] for rate rule [R5H_SSSS_OCC;O_rad_out;Cs_H_out_H/Cd]
Euclidian distance = 1.41421356237
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction81',
    reactants = ['C=C1[C]=CC(CC1)OO(3442)'],
    products = ['S(684)(683)'],
    transitionState = 'TS111',
    kinetics = Arrhenius(A=(136000,'s^-1'), n=1.9199, Ea=(33.0402,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5H;Cd_rad_out_single;XH_out] for rate rule [R5H_DSSS;Cd_rad_out_singleDe_Cd;O_H_out]
Euclidian distance = 3.74165738677
family: intra_H_migration"""),
)

reaction(
    label = 'reaction82',
    reactants = ['[CH]=C1C=CC(CC1)OO(3443)'],
    products = ['S(684)(683)'],
    transitionState = 'TS112',
    kinetics = Arrhenius(A=(1.86943e+06,'s^-1'), n=1.85754, Ea=(151.521,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [RnH;Cd_rad_out_singleH;XH_out] for rate rule [R7H;Cd_rad_out_singleH;O_H_out]
Euclidian distance = 2.2360679775
family: intra_H_migration"""),
)

reaction(
    label = 'reaction83',
    reactants = ['O2(2)(2)', 'C7H9(682)(681)'],
    products = ['S(684)(683)'],
    transitionState = 'TS113',
    kinetics = Arrhenius(A=(5.42928e+07,'m^3/(mol*s)'), n=0.107721, Ea=(5.76381,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C_rad/H/CdCs;Y_rad] for rate rule [C_rad/H/CdCs;O2_birad]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction84',
    reactants = ['H(3)(3)', 'C=C1C=CC([CH]C1)O[O](3444)'],
    products = ['S(684)(683)'],
    transitionState = 'TS114',
    kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 59 used for H_rad;C_rad/H/NonDeC
Exact match found for rate rule [C_rad/H/NonDeC;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction85',
    reactants = ['H(3)(3)', 'C=C1C=C[C](CC1)O[O](3445)'],
    products = ['S(684)(683)'],
    transitionState = 'TS115',
    kinetics = Arrhenius(A=(2.92e+13,'cm^3/(mol*s)'), n=0.18, Ea=(0.518816,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C_rad/OneDe;H_rad] for rate rule [C_rad/OneDeO;H_rad]
Euclidian distance = 1.0
family: R_Recombination"""),
)

reaction(
    label = 'reaction86',
    reactants = ['H(3)(3)', 'C=C1[CH]CC(C=C1)O[O](3446)'],
    products = ['S(684)(683)'],
    transitionState = 'TS116',
    kinetics = Arrhenius(A=(2.71464e+07,'m^3/(mol*s)'), n=0.107721, Ea=(5.76381,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 36 used for C_rad/H/CdCs;H_rad
Exact match found for rate rule [C_rad/H/CdCs;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction87',
    reactants = ['H(3)(3)', 'C=C1C=[C]C(CC1)O[O](3447)'],
    products = ['S(684)(683)'],
    transitionState = 'TS117',
    kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 40 used for Cd_rad/NonDe;H_rad
Exact match found for rate rule [Cd_rad/NonDe;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction88',
    reactants = ['H(3)(3)', 'C=C1[C]=CC(CC1)O[O](3448)'],
    products = ['S(684)(683)'],
    transitionState = 'TS118',
    kinetics = Arrhenius(A=(6.117e+14,'cm^3/(mol*s)'), n=-0.152, Ea=(4.19655,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 49 used for Cd_rad/Cd;H_rad
Exact match found for rate rule [Cd_rad/Cd;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction89',
    reactants = ['H(3)(3)', '[CH]=C1C=CC(CC1)O[O](3449)'],
    products = ['S(684)(683)'],
    transitionState = 'TS119',
    kinetics = Arrhenius(A=(1.21e+14,'cm^3/(mol*s)','+|-',4.82e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 60 used for H_rad;Cd_pri_rad
Exact match found for rate rule [Cd_pri_rad;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction90',
    reactants = ['S(684)(683)'],
    products = ['C=C1CCC2[CH]C1OO2(3450)'],
    transitionState = 'TS120',
    kinetics = Arrhenius(A=(9.9e+10,'s^-1'), n=0.06, Ea=(80.7512,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn2cx_beta;doublebond_intra_pri_HCd;radadd_intra] for rate rule [Rn2c6_beta_short;doublebond_intra_pri_HCd;radadd_intra_O]
Euclidian distance = 1.41421356237
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction91',
    reactants = ['S(684)(683)'],
    products = ['C=C1[CH]C2OOC2CC1(3451)'],
    transitionState = 'TS121',
    kinetics = Arrhenius(A=(1.99832e+10,'s^-1'), n=0.37247, Ea=(50.7104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6plus;doublebond_intra_pri;radadd_intra] for rate rule [Rn2c6_alpha_long;doublebond_intra_pri;radadd_intra_O]
Euclidian distance = 3.16227766017
family: Intra_R_Add_Endocyclic
Ea raised from 50.4 to 50.7 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction92',
    reactants = ['CC1=CC=C(CC1)O[O](3452)'],
    products = ['S(684)(683)'],
    transitionState = 'TS122',
    kinetics = Arrhenius(A=(1.02873e+09,'s^-1'), n=1.23767, Ea=(163.714,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1_3_pentadiene;CH_end;unsaturated_end] for rate rule [1_3_pentadiene;CH3_1;unsaturated_end]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 3.0
family: Intra_ene_reaction"""),
)

reaction(
    label = 'reaction93',
    reactants = ['S(684)(683)'],
    products = ['HO2(8)(9)', 'C7H8(690)(689)'],
    transitionState = 'TS123',
    kinetics = Arrhenius(A=(8.00406e+10,'s^-1'), n=0.563333, Ea=(124.683,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2OO_HNd] for rate rule [R2OO_HNd_HDe]
Euclidian distance = 1.0
Multiplied by reaction path degeneracy 2.0
family: HO2_Elimination_from_PeroxyRadical"""),
)

reaction(
    label = 'reaction94',
    reactants = ['S(684)(683)'],
    products = ['HO2(8)(9)', 'C=C1C=C=CCC1(1198)'],
    transitionState = 'TS124',
    kinetics = Arrhenius(A=(3.63e+09,'s^-1'), n=1.11, Ea=(178.657,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [R2OO_0H]
Euclidian distance = 0
family: HO2_Elimination_from_PeroxyRadical"""),
)

reaction(
    label = 'reaction95',
    reactants = ['S(684)(683)'],
    products = ['[O]OC1CCC2=CC1C2(3453)'],
    transitionState = 'TS125',
    kinetics = Arrhenius(A=(4.99998e+11,'s^-1'), n=0.0559095, Ea=(270.911,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [1,3-butadiene_backbone;C=C_1;C=C_2] for rate rule [1,3-butadiene_backbone;CdH2_1;CdH(C)_2]
Euclidian distance = 1.41421356237
family: Intra_2+2_cycloaddition_Cd
Ea raised from 270.3 to 270.9 kJ/mol to match endothermicity of reaction."""),
)

reaction(
    label = 'reaction96',
    reactants = ['O(4)(4)', 'C=C1C=CC([O])CC1(3454)'],
    products = ['S(684)(683)'],
    transitionState = 'TS126',
    kinetics = Arrhenius(A=(1355.7,'m^3/(mol*s)'), n=1.40819, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 3 used for O_rad/NonDe;O_birad
Exact match found for rate rule [O_rad/NonDe;O_birad]
Euclidian distance = 0
family: Birad_R_Recombination
Ea raised from -12.0 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction97',
    reactants = ['H(3)(3)', 'C1=CC2C=CC1COO2(3455)'],
    products = ['S(688)(687)'],
    transitionState = 'TS127',
    kinetics = Arrhenius(A=(521.116,'m^3/(mol*s)'), n=1.29683, Ea=(1.31187,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 104 used for Cds-CsH_Cds-(CsH-Cds-Cds)_cyc6;HJ
Exact match found for rate rule [Cds-CsH_Cds-(CsH-Cds-Cds)_cyc6;HJ]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction98',
    reactants = ['H(3)(3)', 'C1=CC2CC=C1OOC2(3456)'],
    products = ['S(688)(687)'],
    transitionState = 'TS128',
    kinetics = Arrhenius(A=(87.5179,'m^3/(mol*s)'), n=1.66467, Ea=(9.4546,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-OneDe_Cds;HJ] for rate rule [Cds-CdOs_Cds;HJ]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction99',
    reactants = ['[CH]1CC2C=CC1COO2(3430)'],
    products = ['S(688)(687)'],
    transitionState = 'TS129',
    kinetics = Arrhenius(A=(6.76e+09,'s^-1'), n=0.88, Ea=(158.992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 357 used for R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC
Exact match found for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction100',
    reactants = ['S(688)(687)'],
    products = ['C1=CC2CC[C]1OOC2(3434)'],
    transitionState = 'TS130',
    kinetics = Arrhenius(A=(1557.48,'s^-1'), n=2.79033, Ea=(132.312,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;C_rad_out_H/NonDeC;Cs_H_out] for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_OOH]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction101',
    reactants = ['S(688)(687)'],
    products = ['[C]1=CC2CCC1OOC2(3433)'],
    transitionState = 'TS131',
    kinetics = Arrhenius(A=(3.37e+07,'s^-1'), n=1.41, Ea=(177.82,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 207 used for R3H_SS_Cs;C_rad_out_H/NonDeC;Cd_H_out_doubleC
Exact match found for rate rule [R3H_SS_Cs;C_rad_out_H/NonDeC;Cd_H_out_doubleC]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction102',
    reactants = ['S(688)(687)'],
    products = ['[CH]1OOC2C=CC1CC2(3431)'],
    transitionState = 'TS132',
    kinetics = Arrhenius(A=(0.00266241,'s^-1'), n=4.0075, Ea=(46.4947,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_SSS;C_rad_out_H/NonDeC;Cs_H_out] for rate rule [R4H_SSS;C_rad_out_H/NonDeC;Cs_H_out_OOH/H]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction103',
    reactants = ['[C]1=CC2CCC1COO2(3432)'],
    products = ['S(688)(687)'],
    transitionState = 'TS133',
    kinetics = Arrhenius(A=(74200,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_RSS;Cd_rad_out;Cs_H_out_1H] for rate rule [R4H_SSS;Cd_rad_out_Cd;Cs_H_out_H/NonDeC]
Euclidian distance = 2.44948974278
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction104',
    reactants = ['H(3)(3)', '[CH]1C=C2C[CH]C1OOC2(3420)'],
    products = ['S(688)(687)'],
    transitionState = 'TS134',
    kinetics = Arrhenius(A=(2.92e+13,'cm^3/(mol*s)'), n=0.18, Ea=(0.518816,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""From training reaction 123 used for H_rad;C_rad/OneDeCs2
Exact match found for rate rule [C_rad/OneDeCs2;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction105',
    reactants = ['H(3)(3)', '[CH]1[CH]C2C=CC1COO2(3457)'],
    products = ['S(688)(687)'],
    transitionState = 'TS135',
    kinetics = Arrhenius(A=(4.34601e+06,'m^3/(mol*s)'), n=0.278532, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -1.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction106',
    reactants = ['H(3)(3)', '[CH]1CC2C=C[C]1OOC2(3458)'],
    products = ['S(688)(687)'],
    transitionState = 'TS136',
    kinetics = Arrhenius(A=(4.34601e+06,'m^3/(mol*s)'), n=0.278532, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -1.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction107',
    reactants = ['H(3)(3)', '[CH]1OOC2[CH]CC1C=C2(3459)'],
    products = ['S(688)(687)'],
    transitionState = 'TS137',
    kinetics = Arrhenius(A=(4.18e+12,'cm^3/(mol*s)'), n=-0.085, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/CsO;Y_rad] for rate rule [C_rad/H/CsO;H_rad]
Euclidian distance = 1.0
family: R_Recombination
Ea raised from -2.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction108',
    reactants = ['H(3)(3)', '[C]1=CC2[CH]CC1COO2(3460)'],
    products = ['S(688)(687)'],
    transitionState = 'TS138',
    kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 40 used for Cd_rad/NonDe;H_rad
Exact match found for rate rule [H_rad;Cd_rad/NonDe]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction109',
    reactants = ['H(3)(3)', '[C]1=CC2C[CH]C1OOC2(3461)'],
    products = ['S(688)(687)'],
    transitionState = 'TS139',
    kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 40 used for Cd_rad/NonDe;H_rad
Exact match found for rate rule [Cd_rad/NonDe;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction110',
    reactants = ['S(688)(687)'],
    products = ['[CH]1C2OOCC3CC2C13(3462)'],
    transitionState = 'TS140',
    kinetics = Arrhenius(A=(5.4227e+18,'s^-1'), n=-0.859165, Ea=(130.857,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn0cx_gamma;doublebond_intra_pri;radadd_intra_csHCs] for rate rule [Rn0c6_gamma;doublebond_intra_pri_HNd_Cs;radadd_intra_csHCs]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction111',
    reactants = ['S(688)(687)'],
    products = ['[CH]1C2COOC3C1C3C2(3463)'],
    transitionState = 'TS141',
    kinetics = Arrhenius(A=(2.64276e+10,'s^-1'), n=0.458705, Ea=(160.665,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 108 used for Rn0c6_beta_long_SS_D_RH;doublebond_intra_pri_HNd_Cs;radadd_intra_csHCs
Exact match found for rate rule [Rn0c6_beta_long_SS_D_RH;doublebond_intra_pri_HNd_Cs;radadd_intra_csHCs]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction112',
    reactants = ['[CH]=CC1CC=COOC1(3464)'],
    products = ['S(688)(687)'],
    transitionState = 'TS142',
    kinetics = Arrhenius(A=(2.1e+12,'s^-1'), n=0.14, Ea=(1.2552,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_cyclic;doublebond_intra_pri_HNd;radadd_intra_cdsingle] for rate rule [Rn2c7_gamma_short;doublebond_intra_pri_HNd_O;radadd_intra_cdsingleH]
Euclidian distance = 2.44948974278
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction113',
    reactants = ['C=CC1C=C[CH]COO1(3465)'],
    products = ['S(688)(687)'],
    transitionState = 'TS143',
    kinetics = Arrhenius(A=(9.48e+10,'s^-1'), n=0.19, Ea=(99.3282,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 321 used for R6_SDS_D;doublebond_intra_pri_2H;radadd_intra_csHCs
Exact match found for rate rule [R6_SDS_D;doublebond_intra_pri_2H;radadd_intra_csHCs]
Euclidian distance = 0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction114',
    reactants = ['[CH2]C1C2C=CC1OOC2(3466)'],
    products = ['S(688)(687)'],
    transitionState = 'TS144',
    kinetics = Arrhenius(A=(6.55606e+10,'s^-1'), n=0.64, Ea=(159.935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HC)CJ;CsJ;C] for rate rule [cCs(-HC)CJ;CsJ-HH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction115',
    reactants = ['S(688)(687)'],
    products = ['[CH]1OOCC2C=CC1C2(3467)'],
    transitionState = 'TS145',
    kinetics = Arrhenius(A=(6.55606e+10,'s^-1'), n=0.64, Ea=(159.935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HR!H)CJ;CsJ;C] for rate rule [cCs(-HR!H)CJ;CsJ-CsH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction116',
    reactants = ['H(3)(3)', '[C]1CC2C=CC1OOC2(3468)'],
    products = ['S(688)(687)'],
    transitionState = 'TS146',
    kinetics = Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Birad]
Euclidian distance = 0
family: Birad_R_Recombination"""),
)

reaction(
    label = 'reaction117',
    reactants = ['H(3)(3)', 'C1=CC2C=C(C1)COO2(3469)'],
    products = ['S(689)(688)'],
    transitionState = 'TS147',
    kinetics = Arrhenius(A=(7.72e+07,'cm^3/(mol*s)'), n=1.64, Ea=(9.07928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2568 used for Cds-CsCs_Cds-CsH;HJ
Exact match found for rate rule [Cds-CsCs_Cds-CsH;HJ]
Euclidian distance = 0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction118',
    reactants = ['H(3)(3)', 'C1=CC2=CC(C1)COO2(3470)'],
    products = ['S(689)(688)'],
    transitionState = 'TS148',
    kinetics = Arrhenius(A=(87.5179,'m^3/(mol*s)'), n=1.66467, Ea=(9.4546,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-OneDe_Cds;HJ] for rate rule [Cds-CdOs_Cds;HJ]
Euclidian distance = 2.0
family: R_Addition_MultipleBond"""),
)

reaction(
    label = 'reaction119',
    reactants = ['S(689)(688)'],
    products = ['C1=CC2C[C](C1)COO2(3471)'],
    transitionState = 'TS149',
    kinetics = Arrhenius(A=(7.25e+10,'s^-1'), n=0.6, Ea=(154.39,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 150 used for R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2
Exact match found for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction120',
    reactants = ['S(689)(688)'],
    products = ['C1=C[C]2CC(C1)COO2(3472)'],
    transitionState = 'TS150',
    kinetics = Arrhenius(A=(1557.48,'s^-1'), n=2.79033, Ea=(132.312,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;C_rad_out_H/NonDeC;Cs_H_out] for rate rule [R2H_S;C_rad_out_H/NonDeC;Cs_H_out_OOH]
Euclidian distance = 1.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction121',
    reactants = ['S(689)(688)'],
    products = ['[CH]1C=CC2COOC1C2(3390)'],
    transitionState = 'TS151',
    kinetics = Arrhenius(A=(6.82e+09,'s^-1'), n=0.73, Ea=(127.612,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 219 used for R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out_H/Cd
Exact match found for rate rule [R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out_H/Cd]
Euclidian distance = 0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction122',
    reactants = ['S(689)(688)'],
    products = ['[CH]1OOC2C=CCC1C2(1318)'],
    transitionState = 'TS152',
    kinetics = Arrhenius(A=(2.1163e+09,'s^-1'), n=0.95, Ea=(148.741,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out] for rate rule [R3H_SS_Cs;C_rad_out_H/NonDeC;Cs_H_out_OOH/H]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction123',
    reactants = ['S(689)(688)'],
    products = ['[C]1=CCC2COOC1C2(3473)'],
    transitionState = 'TS153',
    kinetics = Arrhenius(A=(3.37e+07,'s^-1'), n=1.41, Ea=(177.82,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 207 used for R3H_SS_Cs;C_rad_out_H/NonDeC;Cd_H_out_doubleC
Exact match found for rate rule [R3H_SS_Cs;C_rad_out_H/NonDeC;Cd_H_out_doubleC]
Euclidian distance = 0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction124',
    reactants = ['[C]1=CC2CC(C1)COO2(3474)'],
    products = ['S(689)(688)'],
    transitionState = 'TS154',
    kinetics = Arrhenius(A=(74200,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_RSS;Cd_rad_out;Cs_H_out_1H] for rate rule [R4H_SSS;Cd_rad_out_Cd;Cs_H_out_H/NonDeC]
Euclidian distance = 2.44948974278
Multiplied by reaction path degeneracy 2.0
family: intra_H_migration"""),
)

reaction(
    label = 'reaction125',
    reactants = ['H(3)(3)', '[CH]1[C]2CC=CC1OOC2(3475)'],
    products = ['S(689)(688)'],
    transitionState = 'TS155',
    kinetics = Arrhenius(A=(4.34601e+06,'m^3/(mol*s)'), n=0.278532, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -1.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction126',
    reactants = ['H(3)(3)', '[CH]1C=CC2[CH]C1COO2(3476)'],
    products = ['S(689)(688)'],
    transitionState = 'TS156',
    kinetics = Arrhenius(A=(2.71464e+07,'m^3/(mol*s)'), n=0.107721, Ea=(5.76381,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 36 used for C_rad/H/CdCs;H_rad
Exact match found for rate rule [C_rad/H/CdCs;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction127',
    reactants = ['H(3)(3)', '[CH]1[C]2C=CCC1COO2(3477)'],
    products = ['S(689)(688)'],
    transitionState = 'TS157',
    kinetics = Arrhenius(A=(4.34601e+06,'m^3/(mol*s)'), n=0.278532, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;H_rad]
Euclidian distance = 0
family: R_Recombination
Ea raised from -1.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction128',
    reactants = ['H(3)(3)', '[CH]1OOC2[CH]C1CC=C2(2731)'],
    products = ['S(689)(688)'],
    transitionState = 'TS158',
    kinetics = Arrhenius(A=(4.18e+12,'cm^3/(mol*s)'), n=-0.085, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H/CsO;Y_rad] for rate rule [C_rad/H/CsO;H_rad]
Euclidian distance = 1.0
family: R_Recombination
Ea raised from -2.4 to 0 kJ/mol."""),
)

reaction(
    label = 'reaction129',
    reactants = ['H(3)(3)', '[C]1=CC2[CH]C(C1)COO2(3478)'],
    products = ['S(689)(688)'],
    transitionState = 'TS159',
    kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 40 used for Cd_rad/NonDe;H_rad
Exact match found for rate rule [Cd_rad/NonDe;H_rad]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction130',
    reactants = ['H(3)(3)', '[C]1=CCC2[CH]C1OOC2(3479)'],
    products = ['S(689)(688)'],
    transitionState = 'TS160',
    kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 40 used for Cd_rad/NonDe;H_rad
Exact match found for rate rule [H_rad;Cd_rad/NonDe]
Euclidian distance = 0
family: R_Recombination"""),
)

reaction(
    label = 'reaction131',
    reactants = ['S(689)(688)'],
    products = ['[CH]1C2CC3COOC1C23(3480)'],
    transitionState = 'TS161',
    kinetics = Arrhenius(A=(5.4227e+18,'s^-1'), n=-0.859165, Ea=(157.197,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn0cx_gamma;doublebond_intra_pri;radadd_intra_csHCs] for rate rule [Rn0c6_gamma;doublebond_intra_pri_HNd_Cs;radadd_intra_csHCs]
Euclidian distance = 2.2360679775
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction132',
    reactants = ['S(689)(688)'],
    products = ['[CH]1CC2COOC3C1C23(3481)'],
    transitionState = 'TS162',
    kinetics = Arrhenius(A=(8.03578e+12,'s^-1'), n=-0.324073, Ea=(180.216,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R5_cyclic;doublebond_intra_pri_HNd_Cs;radadd_intra_csHCs] for rate rule [Rn1c8_gamma_short;doublebond_intra_pri_HNd_Cs;radadd_intra_csHCs]
Euclidian distance = 2.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction133',
    reactants = ['[CH2]OOC1C=CCC=C1(3482)'],
    products = ['S(689)(688)'],
    transitionState = 'TS163',
    kinetics = Arrhenius(A=(2.82e+11,'s^-1'), n=0.2, Ea=(195.811,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_cyclic;doublebond_intra_pri_HNd_Cs;radadd_intra_cs2H] for rate rule [Rn3c6_beta_short;doublebond_intra_pri_HNd_Cs;radadd_intra_cs2H]
Euclidian distance = 2.0
Multiplied by reaction path degeneracy 2.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction134',
    reactants = ['[CH]=CCC1C=COOC1(3483)'],
    products = ['S(689)(688)'],
    transitionState = 'TS164',
    kinetics = Arrhenius(A=(2.1e+12,'s^-1'), n=0.14, Ea=(1.2552,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_cyclic;doublebond_intra_pri_HNd;radadd_intra_cdsingle] for rate rule [Rn3c6_beta_short;doublebond_intra_pri_HNd_O;radadd_intra_cdsingleH]
Euclidian distance = 2.44948974278
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction135',
    reactants = ['[CH2]C=CC1C=CCOO1(3484)'],
    products = ['S(689)(688)'],
    transitionState = 'TS165',
    kinetics = Arrhenius(A=(1.41e+11,'s^-1'), n=0.2, Ea=(195.811,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R6_cyclic;doublebond_intra_pri_HNd_Cs;radadd_intra_cs2H] for rate rule [Rn3c6_beta_short;doublebond_intra_pri_HNd_Cs;radadd_intra_cs2H]
Euclidian distance = 2.0
family: Intra_R_Add_Endocyclic"""),
)

reaction(
    label = 'reaction136',
    reactants = ['[CH]1COOC2C=CCC12(3485)'],
    products = ['S(689)(688)'],
    transitionState = 'TS166',
    kinetics = Arrhenius(A=(6.55606e+10,'s^-1'), n=0.64, Ea=(159.935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HC)CJ;CsJ;C] for rate rule [cCs(-HC)CJ;CsJ-CsH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction137',
    reactants = ['[CH]1CC=CC2OOCC12(3486)'],
    products = ['S(689)(688)'],
    transitionState = 'TS167',
    kinetics = Arrhenius(A=(6.55606e+10,'s^-1'), n=0.64, Ea=(159.935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HC)CJ;CsJ;C] for rate rule [cCs(-HC)CJ;CsJ-CsH;C]
Euclidian distance = 1.0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction138',
    reactants = ['[CH]1OOCC2CC=CC12(3487)'],
    products = ['S(689)(688)'],
    transitionState = 'TS168',
    kinetics = Arrhenius(A=(6.55606e+10,'s^-1'), n=0.64, Ea=(159.935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [cCs(-HC)CJ;CsJ;C]
Euclidian distance = 0
family: 1,2_shiftC"""),
)

reaction(
    label = 'reaction139',
    reactants = ['H(3)(3)', '[C]1C2CC=CC1OOC2(3488)'],
    products = ['S(689)(688)'],
    transitionState = 'TS169',
    kinetics = Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Birad]
Euclidian distance = 0
family: Birad_R_Recombination"""),
)

network(
    label = '833',
    isomers = [
        'S(687)(686)',
        'S(685)(684)',
        'S(686)(685)',
        'S(684)(683)',
        'S(688)(687)',
        'S(689)(688)',
        'C=CC=CC=CCO[O](3375)',
    ],
    reactants = [
        ('O2(2)(2)', '[CH2]C=CC=CC=C(878)'),
        ('O2(2)(2)', 'C7H9(681)(680)'),
        ('HO2(8)(9)', 'C7H8(690)(689)'),
        ('O2(2)(2)', 'C7H9(682)(681)'),
    ],
    bathGas = {
        'Ne': 0.333333,
        'N2': 0.333333,
        'Ar(8)': 0.333333,
    },
)

pressureDependence(
    label = '833',
    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,
)

