old_contents: # Data sources
  database(
      thermoLibraries = ['KlippensteinH2O2', 'primaryThermoLibrary','DFT_QCI_thermo','CH','CHN','CHO','CHON','CN','NISTThermoLibrary','thermo_DFT_CCSDTF12_BAC','GRI-Mech3.0-N'],
      reactionLibraries = [('Nitrogen_Dean_and_Bozzelli',False)], 
      seedMechanisms = ['ERC-FoundationFuelv0.9'],
      kineticsDepositories = ['training'],
      kineticsFamilies = ['!Intra_Disproportionation', '!Substitution_O'],
      kineticsEstimator = 'rate rules',
  )
  
  # Constraints on generated species
  generatedSpeciesConstraints(
      #maximumCarbonAtoms = 7,
      #maximumHydrogenAtoms = 8,
      #maximumOxygenAtoms = 5,
      maximumNitrogenAtoms = 2,
      #maximumSiliconAtoms = 0,
      #maximumSulfurAtoms = 0,
      #maximumHeavyAtoms = 3,
      maximumRadicalElectrons = 2,
  )
  
  # List of species
  species(
      label='CH3NO2',
      reactive=True,
          structure=adjacencyList(
          """
          1 C 0 0 {2,S} {3,S} {4,S} {5,S}
          2 H 0 0 {1,S}
          3 H 0 0 {1,S}
          4 H 0 0 {1,S}
          5 N 0 0 {1,S} {6,D} {7,S}
          6 O 0 2 {5,D}
          7 O 0 3 {5,S}
          """),
  )
  
  species(
      label='O2',
      reactive=True,
          structure=adjacencyList(
          """
          1 O 1 2 {2,S}
          2 O 1 2 {1,S}
          """),
  )
  
  species(
      label='N2',
      reactive=True,
          structure=adjacencyList(
          """
          1 N 1 1 {2,T}
          2 N 1 1 {1,T}
          """),
  )
  
  # Reaction systems
  
  simpleReactor(
      temperature=(1500,'K'),
      pressure=(10.0,'bar'),
      initialMoleFractions={
          "CH3NO2": 0.1,
          "O2": 0.21,
          "N2": 0.69,
      },
      terminationConversion={
          'CH3NO2': 0.1,
      },
  )
  
  model(
      toleranceKeepInEdge=1e-5,
      toleranceMoveToCore=0.1,
      toleranceInterruptSimulation=0.1,
      maximumEdgeSpecies=10000
  )
  
  options(
      units='si',
      saveRestartPeriod=None,
      drawMolecules=False,
      generatePlots=False,
  )
  
new_contents: # Data sources
  database(
      thermoLibraries = ['KlippensteinH2O2', 'primaryThermoLibrary','DFT_QCI_thermo','CH','CHN','CHO','CHON','CN','NISTThermoLibrary','thermo_DFT_CCSDTF12_BAC','GRI-Mech3.0-N'],
      reactionLibraries = [('Nitrogen_Dean_and_Bozzelli',False)], 
      seedMechanisms = ['ERC-FoundationFuelv0.9'],
      kineticsDepositories = ['training'],
      kineticsFamilies = ['!Intra_Disproportionation', '!Substitution_O'],
      kineticsEstimator = 'rate rules',
  )
  
  # Constraints on generated species
  generatedSpeciesConstraints(
      #maximumCarbonAtoms = 7,
      #maximumHydrogenAtoms = 8,
      #maximumOxygenAtoms = 5,
      maximumNitrogenAtoms = 2,
      #maximumSiliconAtoms = 0,
      #maximumSulfurAtoms = 0,
      #maximumHeavyAtoms = 3,
      maximumRadicalElectrons = 2,
  )
  
  # List of species
  species(
      label='CH3NO2',
      multiplicity = 1,
      reactive=True,
          structure=adjacencyList(
          """
          1 C 0 0 {2,S} {3,S} {4,S} {5,S}
          2 H 0 0 {1,S}
          3 H 0 0 {1,S}
          4 H 0 0 {1,S}
          5 N 0 0 {1,S} {6,D} {7,S}
          6 O 0 2 {5,D}
          7 O 0 3 {5,S}
          """),
  )
  
  species(
      label='O2',
      multiplicity = 3,
      reactive=True,
          structure=adjacencyList(
          """
          1 O 1 2 {2,S}
          2 O 1 2 {1,S}
          """),
  )
  
  species(
      label='N2',
      multiplicity = 1,
      reactive=True,
          structure=adjacencyList(
          """
          1 N 0 1 {2,T}
          2 N 0 1 {1,T}
          """),
  )
  
  # Reaction systems
  
  simpleReactor(
      temperature=(1500,'K'),
      pressure=(10.0,'bar'),
      initialMoleFractions={
          "CH3NO2": 0.1,
          "O2": 0.21,
          "N2": 0.69,
      },
      terminationConversion={
          'CH3NO2': 0.1,
      },
  )
  
  model(
      toleranceKeepInEdge=1e-5,
      toleranceMoveToCore=0.1,
      toleranceInterruptSimulation=0.1,
      maximumEdgeSpecies=10000
  )
  
  options(
      units='si',
      saveRestartPeriod=None,
      drawMolecules=False,
      generatePlots=False,
  )
  
subject: Update RMG example ch3no2 with multiplicity label