Keywords: linedb

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### Molecule description

A typical example of a `<Molecule>` is (truncated for clarity):

      <Molecule speciesID="XCDMS-132">

        <MolecularChemicalSpecies>
          <OrdinaryStructuralFormula>
            <Value>C-13-O-18</Value>
          </OrdinaryStructuralFormula>
          <StoichiometricFormula>CO</StoichiometricFormula>
          <ChemicalName>
            <Value>Carbon Monoxide</Value>
          </ChemicalName>
          <InChI>1S/CO/c1-2/i1+1,2+2</InChI>
          <InChIKey>UGFAIRIUMAVXCW-RGIGPVFXSA-N</InChIKey>
          <VAMDCSpeciesID>UGFAIRIUMAVXCW-RGIGPVFXSA-N</VAMDCSpeciesID>
          <PartitionFunction>
            <T units="K">
              <DataList>1.072 1.148 (truncated) 1000.0</DataList>
            </T>
            <Q>
              <DataList>2.05524705685 2.07536036351 (truncated) 798.466964704</DataList>
            </Q>
          </PartitionFunction>
        </MolecularChemicalSpecies>

        <MolecularState stateID="SCDMS-9240238">
          <MolecularStateCharacterisation>
            <StateEnergy methodRef="MCDMS-6647" energyOrigin="SCDMS-9240238-origin-132">
              <Value units="1/cm">0.0</Value>
            </StateEnergy>
            <TotalStatisticalWeight>2</TotalStatisticalWeight>
            <NuclearStatisticalWeight>2</NuclearStatisticalWeight>
          </MolecularStateCharacterisation>
          <Case>
            <dcs:QNs>
              <dcs:ElecStateLabel>X</dcs:ElecStateLabel>
              <dcs:v>0</dcs:v>
              <dcs:J>0</dcs:J>
              <dcs:F nuclearSpinRef="C-13">0.5</dcs:F>
            </dcs:QNs>
          </Case>
        </MolecularState>

        <MolecularState stateID="SCDMS-9240239">
          <MolecularStateCharacterisation>
            <StateEnergy methodRef="MCDMS-6647" energyOrigin="SCDMS-9240238-origin-132">
              <Value units="1/cm">3.492795</Value>
            </StateEnergy>
            <TotalStatisticalWeight>2</TotalStatisticalWeight>
            <NuclearStatisticalWeight>1</NuclearStatisticalWeight>
          </MolecularStateCharacterisation>
          <Case>
            <dcs:QNs>
              <dcs:ElecStateLabel>X</dcs:ElecStateLabel>
              <dcs:v>0</dcs:v>
              <dcs:J>1</dcs:J>
              <dcs:F nuclearSpinRef="C-13">0.5</dcs:F>
            </dcs:QNs>
          </Case>
        </MolecularState>

      </Molecule>

LINEDB uses the `OrdinaryStructuralFormula` as the species name, but its `InChIKey` is used for database queries. The partition function is taken from the `PartitionFunction` block. It can provide any number of temperatures, it can also be absent. Each energy level of the molecule (energy, quantum numbers, statistical weight) is described in a separated `<MolecularState>` block.