<?xml version="1.0" encoding="UTF-8"?>
<list xmlns = "http://www.xml-cml.org/schema/cml2/core"
xmlns:mols="http://foo.org/mols">
   <cml title="example of IDs on atoms">
      <molecule id="m1">
         <atomArray>
            <atom id="a2" elementType="O"/>
         </atomArray>
      </molecule>
      <molecule id="m2">
         <atomArray>
            <atom id="a2" elementType="O"/>
         </atomArray>
      </molecule>
   </cml>
   <stmml title="countType example">
      <list>
         <object title="frog" count="10"/>
         <action title="step3" count="3"/>
      </list>
   </stmml>
   <stmml title="namespace example">
      <list>
         <scalar id="a1" dictRef="foo:mpt">123</scalar>
         <scalar id="a2" dictRef="foo:mpt23">123</scalar>
      </list>
   </stmml>
   <stmml title="maxType example">
      <scalar dataType="xsd:float" max="20" min="12">15</scalar>
   </stmml>
   <stmml title="maxType example">
      <scalar dataType="xsd:float" max="20" min="12">15</scalar>
   </stmml>
   <unitList title="unitList example">
      <unitType id="length" name="length">
         <dimension id="d1" name="length" power="1"/>
      </unitType>
      <unitType id="time" name="time">
         <dimension id="d2" name="time" power="1"/>
      </unitType>
      <unitType id="dimensionless" name="dimensionless">
         <dimension id="d3" name="dimensionless" power="1"/>
      </unitType>
      <unitType id="acceleration" name="acceleration">
         <dimension id="d4" name="length" power="1"/>
         <dimension id="d5" name="time" power="-2"/>
      </unitType>
      <unit id="second" name="second" unitType="time">
         <description id="de1">The SI unit of time</description>
      </unit>
      <unit id="meter" name="units:meter" unitType="units:length" abbreviation="m">
         <description id="de2">The SI unit of length</description>
      </unit>
      <unit id="kg" name="nameless" unitType="dimensionless" abbreviation="nodim">
         <description id="de3">A fictitious parent for dimensionless units</description>
      </unit>
      <unit id="newton" name="newton" unitType="force">
         <description id="de4">The SI unit of force</description>
      </unit>
      <unit id="g" name="gram" unitType="mass" parentSI="units:kg" multiplierToSI="0.001" abbreviation="g">
         <description id="de5">0.001 kg. </description>
      </unit>
      <unit id="celsius" name="Celsius" parentSI="units:k" multiplierToSI="1" constantToSI="273.18">
         <description id="de6">A common unit of temperature</description>
      </unit>
      <unit id="inch" name="inch" parentSI="units:meter" abbreviation="in" multiplierToSI="0.0254">
         <description id="de7">An imperial measure of length</description>
      </unit>
      <unit id="l" name="litre" unitType="volume" parentSI="units:meterCubed" abbreviation="l" multiplierToSI="0.001">
         <description id="de8">Nearly 1 dm**3 This is not quite exact</description>
      </unit>
      <unit id="fahr" name="fahrenheit" parentSI="units:k" abbreviation="F" multiplierToSI="0.55555555555555555" constantToSI="-17.777777777777777777">
         <description id="de9">An obsolescent unit of temperature still used in popular
  meteorology</description>
      </unit>
   </unitList>
   <cml title="atomRefs3 example">
      <molecule id="m1">
         <atomArray>
            <atom id="a1"/>
            <atom id="a2"/>
            <atom id="a3"/>
         </atomArray>
         <angle atomRefs3="a1 a2 a3" units="degrees">123.4</angle>
      </molecule>
   </cml>
   <scalar dataType="xsd:decimal" errorValue="1.0" errorBasis="observedStandardDeviation" title="body weight" dictRef="foo:bodywt" units="units:g">34.3</scalar>
   <scalar dataType="xsd:decimal" errorValue="1.0" errorBasis="observedStandardDeviation" title="body weight" dictRef="foo:bodywt" units="units:g">34.3</scalar>
   <stmml title="dataType example">
      <list>
         <scalar id="a1" dataType="xsd:boolean" title="she loves me">true</scalar>
         <scalar id="a2" dataType="xsd:float" title="x">23.2</scalar>
         <scalar id="a3" dataType="xsd:duration" title="egg timer">PM4</scalar>
         <scalar id="a4" dataType="xsd:dateTime" title="current data and time">2001-02-01:00:30</scalar>
         <scalar id="a5" dataType="xsd:time" title="wake up">06:00</scalar>
         <scalar id="a6" dataType="xsd:date" title="where is it">1752-09-10</scalar>
         <scalar id="a7" dataType="xsd:anyURI" title="CML site">http://www.xml-cml.org/</scalar>
         <scalar id="a8" dataType="xsd:QName" title="CML atom">cml:atom</scalar>
         <scalar id="a9" dataType="xsd:normalizedString" title="song">the mouse ran up the clock</scalar>
         <scalar id="a10" dataType="xsd:language" title="UK English">en-GB</scalar>
         <scalar id="a11" dataType="xsd:Name" title="atom">atom</scalar>
         <scalar id="a12" dataType="xsd:ID" title="XML ID">_123</scalar>
         <scalar id="a13" dataType="xsd:integer" title="the answer">42</scalar>
         <scalar id="a14" dataType="xsd:nonPositiveInteger" title="zero">0</scalar>
      </list>
   </stmml>
   <scalar dataType="xsd:decimal" errorValue="1.0" errorBasis="observedStandardDeviation" title="body weight" dictRef="foo:bodywt" units="units:g">34.3</scalar>
   <list>
      <atomArray x2="1.2 2.3 3.4 5.6"/>
   </list>
   <stmml title="delimiter example">
      <array size="4" dataType="xsd:string" delimiter="|">|A|B12||D and   E|</array>
   </stmml>
   <cml title="elementType example">
      <atomArray>
         <atom id="a1" elementType="C"/>
         <atom id="a2" elementType="N"/>
         <atom id="a3" elementType="Pb"/>
         <atom id="a4" elementType="Dummy"/>
      </atomArray>
   </cml>
   <cml title="formalCharge example">
      <atomArray>
         <atom id="a1" elementType="N" formalCharge="+1"/>
         <atom id="a2" elementType="O" formalCharge="-1"/>
      </atomArray>
   </cml>
   <atom id="a1" title="O3'" elementType="O" formalCharge="1" hydrogenCount="1" isotopeNumber="17" occupancy="0.7" x2="1.2" y2="2.3" x3="3.4" y3="4.5" z3="5.6" convention="abc:chem" dictRef="chem:atom">
      <scalar title="dipole" dictRef="ccml:dipole" units="units:debye">0.2</scalar>
      <atomParity atomRefs4="a3 a7 a2 a4">1</atomParity>
      <electron id="e1" atomRef="a1" count="2"/>
   </atom>
   <atom id="a1" title="O3'" elementType="O" formalCharge="1" hydrogenCount="1" isotopeNumber="17" occupancy="0.7" x2="1.2" y2="2.3" x3="3.4" y3="4.5" z3="5.6" convention="abc:chem" dictRef="chem:atom">
      <scalar title="dipole" dictRef="ccml:dipole" units="units:debye">0.2</scalar>
      <atomParity atomRefs4="a3 a7 a2 a4">1</atomParity>
      <electron id="e1" atomRef="a1" count="2"/>
   </atom>
   <cml title="atomArray with elementTypes">
      <atomArray elementType="O N S Pb"/>
   </cml>
   <cml title="formalCharge example">
      <atomArray>
         <atom id="a1" elementType="N" formalCharge="+1"/>
         <atom id="a2" elementType="O" formalCharge="-1"/>
      </atomArray>
   </cml>
   <atom id="a1" title="O3'" elementType="O" formalCharge="1" hydrogenCount="1" isotopeNumber="17" occupancy="0.7" x2="1.2" y2="2.3" x3="3.4" y3="4.5" z3="5.6" convention="abc:chem" dictRef="chem:atom">
      <scalar title="dipole" dictRef="ccml:dipole" units="units:debye">0.2</scalar>
      <atomParity atomRefs4="a3 a7 a2 a4">1</atomParity>
      <electron id="e1" atomRef="a1" count="2"/>
   </atom>
   <atom id="a1" title="O3'" elementType="O" formalCharge="1" hydrogenCount="1" isotopeNumber="17" occupancy="0.7" x2="1.2" y2="2.3" x3="3.4" y3="4.5" z3="5.6" convention="abc:chem" dictRef="chem:atom">
      <scalar title="dipole" dictRef="ccml:dipole" units="units:debye">0.2</scalar>
      <atomParity atomRefs4="a3 a7 a2 a4">1</atomParity>
      <electron id="e1" atomRef="a1" count="2"/>
   </atom>
   <stmml title="coordinateComponentArrayType">
      <atomArray x2="1.2 2.3 4.5 6.7"/>
   </stmml>
   <cml title="atomArray example">
      <molecule id="m1">
         <atomArray atomID="a2 a4 a6" elementType="O N S"/>
      </molecule>
   </cml>
   <cml title="atomRef example">
      <molecule id="m1">
         <atomArray>
            <atom id="a1"/>
         </atomArray>
         <electron id="e1" atomRef="a1"/>
      </molecule>
   </cml>
   <cml title="atomRefs4 example">
      <molecule id="m1">
         <atomArray>
            <atom id="a1"/>
            <atom id="a2"/>
            <atom id="a3"/>
            <atom id="a4"/>
         </atomArray>
         <torsion atomRefs4="a1 a2 a3 a4" units="units:degrees">123.4</torsion>
      </molecule>
   </cml>
   <list>
      <vector3>2.0 3.0 4.0</vector3>
   </list>
   <cml title="atomRefs2 example">
      <molecule id="m1">
         <atomArray>
            <atom id="a1"/>
            <atom id="a2"/>
         </atomArray>
         <bondArray>
            <bond atomRefs2="a1 a2"/>
         </bondArray>
      </molecule>
   </cml>
   <stmml title="dimension example 2">
      <unitType id="energy" name="energy">
         <dimension id="a1" name="length" power="2"/>
         <dimension id="a2" name="mass" power="1"/>
         <dimension id="a3" name="time" power="-2"/>
      </unitType>
   </stmml>
   <molecule title="bond1: example">
      <atomArray>
         <atom id="a1" elementType="C" hydrogenCount="3"/>
         <atom id="a2" elementType="N"/>
         <atom id="a3" elementType="C" hydrogenCount="1"/>
      </atomArray>
      <bondArray>
         <bond id="b1" atomRefs2="a3 a2" order="D"/>
         <bond id="b2" atomRefs2="a1 a2" order="1"/>
      </bondArray>
   </molecule>
   <cml title="formulaType example (concise)">
      <list>
         <formula id="methane" concise="C 1 H 4"/>
         <formula id="chloroacetate" concise="Cl 1 H 2 C 2 O 2 -1"/>
         <formula id="sodiumSulfate">
            <formula id="f3a" concise="H 2 O 1" count="10"/>
            <formula id="f3b" concise="Na 1 +1" count="2"/>
            <formula id="f3c" concise="S 1 O 4 -2"/>
         </formula>
      </list>
   </cml>
   <lattice spaceType="reciprocal" latticeType="primitive">
      <scalar id="s1" dictRef="cryst:a" units="units:angst-1">0.2</scalar>
      <scalar id="s2" dictRef="cryst:b" units="units:angst-1">0.25</scalar>
      <scalar id="s3" dictRef="cryst:gamma" units="units:radian">1.2</scalar>
   </lattice>
   <lattice spaceType="reciprocal" latticeType="primitive">
      <scalar id="s1" dictRef="cryst:a" units="units:angst-1">0.2</scalar>
      <scalar id="s2" dictRef="cryst:b" units="units:angst-1">0.25</scalar>
      <scalar id="s3" dictRef="cryst:gamma" units="units:radian">1.2</scalar>
   </lattice>
   <list>
      <matrix id="m1" title="matrix-1" dictRef="foo:bar" rows="3" columns="3" dataType="xsd:decimal" delimiter="|" matrixType="squareSymmetric" units="units:m">|1.1|1.2|1.3|1.2|2.2|2.3|1.3|2.3|3.3|</matrix>
   </list>
   <molecule>
      <propertyList>
         <property state="gas">
            <scalar dictRef="foo:viscosity">21.3</scalar>
         </property>
      </propertyList>
   </molecule>
   <sphere3>1 2 3 4</sphere3>
   <angle units="degrees" atomRefs3="a1 a2 a3">123.4</angle>
   <molecule title="bond1: example">
      <atomArray>
         <atom id="a1" elementType="C" hydrogenCount="3"/>
         <atom id="a2" elementType="N"/>
         <atom id="a3" elementType="C" hydrogenCount="1"/>
      </atomArray>
      <bondArray>
         <bond id="b1" atomRefs2="a3 a2" order="D"/>
         <bond id="b2" atomRefs2="a1 a2" order="1"/>
      </bondArray>
   </molecule>
   <line3>1 2 3 4 5 6</line3>
   <plane3>1 2 3 4</plane3>
   <point3>1 2 3</point3>
   <stmml title="title example">
      <action title="turn on heat" start="T09:00:00" convention="xsd:date"/>
   </stmml>
   <bond convention="foo:chem" order="foo:arom"/>
   <stmml title="dictRef example">
      <scalar dataType="xsd:float" title="surfaceArea" dictRef="foo:surfArea" units="units:cm2">50</scalar>
   </stmml>
   <stmml title="ref example">
      <cml>
         <molecule id="m1">
            <atomArray>
               <atom elementType="N"/>
               <atom elementType="O"/>
            </atomArray>
         </molecule>
      </cml>
   </stmml>
   <list>
      <isotope id="iso1" number="2" elementType="H">
         <abundance>100</abundance>
      </isotope>
      <isotope id="iso2" number="35" elementType="Cl">
         <abundance>100</abundance>
      </isotope>
      <molecule>
         <atomArray>
            <atom id="a2" elementType="H" isotopeRef="iso1"/>
         </atomArray>
      </molecule>
   </list>
   <isotope id="iso1" title="isotope1 example" number="35" elementType="Cl" spin="3/2"/>
   <isotope id="iso1" number="35" elementType="Cl" spin="3/2"/>
   <unit id="mph" parentSI="si:velocSi" name="milesPerHour"/>
   <isotope id="iso1" title="isotope1 example" number="35" elementType="Cl" spin="3/2"/>
   <actionList title="actionLIst1: boiling two eggs for breakfast">
      <action id="a1" title="turn on heat" start="T09:00:00" convention="xsd:date"/>
      <action id="a2" title="put egg into pan" startCondition="water is boiling" count="2"/>
      <action id="a3" title="boil eggs for 4 minutes" duration="04:00"/>
      <action id="a4" title="remove egg from pan" count="1"/>
      <action id="a5" title="boil second egg for a bit longer" duration="about half a minute"/>
      <action id="a6" title="remove egg from pan" count="1"/>
   </actionList>
   <actionList title="actionList1 example parallel and sequential" id="al1" order="parallel" endCondition="all food cooked">
      <actionList id="al2" title="meat">
         <action id="al1" title="cook" endCondition="cooked">Roast meat</action>
         <action>Keep warm in oven</action>
      </actionList>
      <actionList id="al3" title="vegetables">
         <actionList id="al4" title="cookVeg" endCondition="cooked">
            <action id="al2" title="boil water" endCondition="water boiling">Heat water</action>
            <action id="a3" title="cook" endCondition="potatoes cooked">Cook potatoes</action>
         </actionList>
         <action>Keep warm in oven</action>
      </actionList>
   </actionList>
   <entry term="ammonia" id="a1" title="alternative1: example">
      <alternative id="a1" type="synonym">Spirits of hartshorn</alternative>
      <alternative id="a2" type="my:formula">NH3</alternative>
   </entry>
   <amount id="a1" title="amount1 example" units="units:ml">100</amount>
   <molecule id="m1" title="angle example">
      <atomArray>
         <atom id="a1"/>
         <atom id="a2"/>
         <atom id="a3"/>
      </atomArray>
      <angle units="degrees" atomRefs3="a1 a2 a3">123.4</angle>
   </molecule>
   <list title="actionList example 2">
      <entry term="matrix">
         <annotation>
            <documentation/>
            <appinfo/>
         </annotation>
      </entry>
   </list>
   <appinfo/>
   <potential form="gulp:buckingham">
      <arg id="a1" name="atom1">
         <atom id="at1">
            <atomType dictRef="gulp:at" ref="li"/>
         </atom>
      </arg>
      <arg id="a2" name="atom2">
         <atom id="at2">
            <atomType dictRef="gulp:at" ref="o"/>
         </atom>
      </arg>
      <arg id="a3" dictRef="gulp:buckingham" ref="a">
         <scalar id="sc1" units="units:ev">0.115E+04</scalar>
      </arg>
      <arg id="a4" dictRef="gulp:buckingham" ref="b">
         <scalar id="sc2" units="units:angstrom">0.280</scalar>
      </arg>
      <arg id="a5" dictRef="gulp:buckingham" ref="c">
         <scalar id="sc3" units="units:ev">.000E+00</scalar>
      </arg>
   </potential>
   <array size="5" title="array1 example" dataType="xsd:decimal">1.23 2.34 3.45 4.56 5.67</array>
   <atom id="a1" title="O3'" elementType="O" formalCharge="1" hydrogenCount="1" isotopeNumber="17" occupancy="0.7" x2="1.2" y2="2.3" x3="3.4" y3="4.5" z3="5.6" convention="abc:chem" dictRef="chem:atom">
      <scalar title="dipole" dictRef="ccml:dipole" units="units:debye">0.2</scalar>
      <atomParity atomRefs4="a3 a7 a2 a4">1</atomParity>
      <electron id="e1" atomRef="a1" count="2"/>
   </atom>
   <cml>
      <atomArray id="aa1">
         <atom id="a1" elementType="O" hydrogenCount="1"/>
         <atom id="a2" elementType="N" hydrogenCount="1"/>
         <atom id="a3" elementType="C" hydrogenCount="3"/>
      </atomArray>
      <atomArray id="aa2" atomID="a1 a2 a3" elementType="O N C" hydrogenCount="1 1 3"/>
   </cml>
   <basisSet title="6-311(d) with 18 components including unsplit d">
      <atomicBasisFunction id="orb1" n="1" symbol="s" atomRef="a1"/>
      <atomicBasisFunction id="orb2" n="2" symbol="s" atomRef="a1"/>
      <atomicBasisFunction id="orb3" n="2" symbol="s'" atomRef="a1"/>
      <atomicBasisFunction id="orb4" n="2" symbol="s''" atomRef="a1"/>
      <atomicBasisFunction id="orb5" n="2" symbol="px" atomRef="a1"/>
      <atomicBasisFunction id="orb6" n="2" symbol="px'" atomRef="a1"/>
      <atomicBasisFunction id="orb7" n="2" symbol="px''" atomRef="a1"/>
      <atomicBasisFunction id="orb8" n="2" symbol="py" atomRef="a1"/>
      <atomicBasisFunction id="orb9" n="2" symbol="py'" atomRef="a1"/>
      <atomicBasisFunction id="orb10" n="2" symbol="py''" atomRef="a1"/>
      <atomicBasisFunction id="orb11" n="2" symbol="pz" atomRef="a1"/>
      <atomicBasisFunction id="orb12" n="2" symbol="pz'" atomRef="a1"/>
      <atomicBasisFunction id="orb13" n="2" symbol="pz''" atomRef="a1"/>
      <atomicBasisFunction id="orb14" n="3" symbol="dxy" atomRef="a1"/>
      <atomicBasisFunction id="orb15" n="3" symbol="dxz" atomRef="a1"/>
      <atomicBasisFunction id="orb16" n="3" symbol="dyz" atomRef="a1"/>
      <atomicBasisFunction id="orb17" n="3" symbol="dx2y2" atomRef="a1"/>
      <atomicBasisFunction id="orb18" n="3" symbol="dz2" atomRef="a1"/>
   </basisSet>
   <atom id="a1" title="atom parity example">
      <atomParity atomRefs4="a3 a5 a2 a9">1</atomParity>
   </atom>
   <cml>
      <atomSet id="as1" title="Group 7 elements">a2 a3 a4</atomSet>
      <atomSet id="as2" title="first row elements">a2 a4 a5</atomSet>
      <molecule>
         <atomArray>
            <atom id="a1" elementType="C"/>
            <atom id="a2" elementType="Br"/>
            <atom id="a3" elementType="Cl"/>
            <atom id="a4" elementType="F"/>
            <atom id="a5" elementType="C" hydrogenCount="3"/>
         </atomArray>
      </molecule>
   </cml>
   <cml>
      <atomType name="aromc" title="aromatic carbon"/>
      <atomType name="sia" title="Silicon type A">
         <atom elementType="Si" id="a1">
            <scalar dictRef="foo:ffcharge">1.7</scalar>
         </atom>
      </atomType>
      <molecule>
         <atomArray>
            <atom id="a2" x3="0.2" y3="0.2" z3="0.3" title="silicon defect">
               <atomType ref="sia"/>
            </atom>
            <atom id="a3" x3="0.2" y3="0.2" z3="0.8" elementType="C" title="ipso atom">
               <atomType ref="aromc"/>
            </atom>
         </atomArray>
      </molecule>
   </cml>
   <atomTypeList>
      <atomType name="o" id="aa1">
         <atom elementType="O" id="a1"/>
      </atomType>
      <atomType name="n" id="aa2">
         <atom elementType="N" id="a2"/>
      </atomType>
   </atomTypeList>
   <bandList>
      <band id="b1" kpoint="0.0 0.5 0.0">
         <array id="a1" units="units:ev" dictRef="cmlsolid:bandenergy" size="4" dataType="xsd:float">0.45456 1.3455 3.5653 6.3454</array>
      </band>
      <band id="b1" kpoint="0.0 1.5 0.0">
         <array id="a2" units="units:ev" dataType="xsd:float" dictRef="cmlsolid:bandenergy">0.47567 1.2456 3.4365 6.1434</array>
      </band>
   </bandList>
   <bandList>
      <band id="b1" kpoint="0.0 0.5 0.0">
         <array id="a1" units="units:ev" dictRef="cmlsolid:bandenergy" size="4" dataType="xsd:float">0.45456 1.3455 3.5653 6.3454</array>
      </band>
      <band id="b1" kpoint="0.0 1.5 0.0">
         <array id="a2" units="units:ev" dataType="xsd:float" dictRef="cmlsolid:bandenergy">0.47567 1.2456 3.4365 6.1434</array>
      </band>
   </bandList>
   <basisSet>
      <name>631-G*</name>
      <atomicBasisFunction/>
   </basisSet>
   <molecule title="bond1: example">
      <atomArray>
         <atom id="a1" elementType="C" hydrogenCount="3"/>
         <atom id="a2" elementType="N"/>
         <atom id="a3" elementType="C" hydrogenCount="1"/>
      </atomArray>
      <bondArray>
         <bond id="b1" atomRefs2="a3 a2" order="D"/>
         <bond id="b2" atomRefs2="a1 a2" order="1"/>
      </bondArray>
   </molecule>
   <cml title="bondArray example 1">
      <list>
         <bondArray id="ba1">
            <bond id="b1" atomRefs2="a1 a2" order="1"/>
            <bond id="b2" atomRefs2="a1 a3" order="2"/>
            <bond id="b3" atomRefs2="a3 a5" order="1"/>
         </bondArray>
         <bondArray id="ba2" atomRef1="a1 a1 a3" atomRef2="a2 a3 a5" order="1 2 1"/>
      </list>
   </cml>
   <cml>
      <bondSet id="bs1" title="rotatable bonds">b4</bondSet>
      <bondSet id="bs2" title="carbon-halogen bonds">b1 b2 b3</bondSet>
      <molecule>
         <atomArray>
            <atom id="a1" elementType="C"/>
            <atom id="a2" elementType="Br"/>
            <atom id="a3" elementType="Cl"/>
            <atom id="a4" elementType="F"/>
            <atom id="a5" elementType="C" hydrogenCount="3"/>
         </atomArray>
         <bondArray>
            <bond id="b1" atomRefs2="a1 a2"/>
            <bond id="b2" atomRefs2="a1 a3"/>
            <bond id="b3" atomRefs2="a1 a4"/>
            <bond id="b4" atomRefs2="a1 a5"/>
         </bondArray>
      </molecule>
   </cml>
   <molecule title="bondStereo example">
      <atomArray>
         <atom id="a1" elementType="C" hydrogenCount="3"/>
         <atom id="a2" elementType="N"/>
         <atom id="a3" elementType="C" hydrogenCount="1"/>
         <atom id="a4" elementType="C"/>
      </atomArray>
      <bondArray>
         <bond id="b1" atomRefs2="a3 a2" order="D">
            <bondStereo id="bs1">C</bondStereo>
         </bond>
         <bond id="b2" atomRefs2="a1 a2" order="1"/>
         <bond id="b3" atomRefs2="a3 a4" order="1"/>
      </bondArray>
   </molecule>
   <cml>
      <bondType name="arch" convention="foo:foo" title="C-H bond on aromatic ring"/>
      <molecule>
         <atomArray/>
         <bondArray>
            <bond id="b2" title="C.ar-H bond">
               <bondType ref="arch"/>
            </bond>
         </bondArray>
      </molecule>
   </cml>
   <bondTypeList>
      <bondType name="bt1"/>
      <bondType name="bt2"/>
   </bondTypeList>
   <cml id="c1" title="demo of cml subelements"/>
   <conditionList>
      <scalar dictRef="foo:temperature" units="unit:celsius">23</scalar>
   </conditionList>
   <cml title="crystal1 example">
      <molecule id="m1">
         <crystal z="4">
            <scalar id="sc1" title="a" errorValue="0.001" units="units:angstrom">4.500</scalar>
            <scalar id="sc2" title="b" errorValue="0.001" units="units:angstrom">4.500</scalar>
            <scalar id="sc3" title="c" errorValue="0.001" units="units:angstrom">4.500</scalar>
            <scalar id="sc4" title="alpha" units="units:degree">90</scalar>
            <scalar id="sc5" title="beta" units="units:degree">90</scalar>
            <scalar id="sc6" title="gamma" units="units:degree">90</scalar>
            <symmetry id="s1" spaceGroup="Fm3m"/>
         </crystal>
         <atomArray>
            <atom id="a1" elementType="Na" formalCharge="1" xFract="0.0" yFract="0.0" zFract="0.0" x2="+23.2" y2="-21.0"/>
            <atom id="a2" elementType="Cl" formalCharge="-1" xFract="0.5" yFract="0.0" zFract="0.0"/>
         </atomArray>
      </molecule>
   </cml>
   <entry id="a7" term="Allosteric enzyme" title="definition example">
      <definition>An enzyme that contains a region to which small, regulatory molecules ('effectors') may bind in addition to and separate from the substrate binding site and thereby affect the catalytic activity.</definition>
      <description>On binding the effector, the catalytic activity of the enzyme towards the substrate may be enhanced, in which case the effector is an activator, or reduced, in which case it is a de-activator or inhibitor.</description>
   </entry>
   <description title="description1 example" objectClass="example">In general, an enzyme catalyzes only one
reaction type (reaction selectivity) and operates on only one type
of substrate (substrate selectivity). Substrate molecules are
transformed at the same site (regioselectivity) and only one or
preferentially one of chiral a substrate or of a racemate is
transformed (enantioselectivity[special form of
stereoselectivity]).
  </description>
   <dictionary title="dictionary1 example">
      <entry id="a001" term="Amplitude for charge density mixing">
         <annotation>
            <documentation/>
         </annotation>
         <alternative type="abbreviation">CDMixAmp</alternative>
      </entry>
   </dictionary>
   <unitType id="energy" name="energy">
      <dimension id="a1" name="length" power="1"/>
      <dimension id="a2" name="mass" power="1"/>
      <dimension id="a3" name="time" power="-1"/>
   </unitType>
   <documentation id="source" title="documentation example">Transcribed from IUPAC website</documentation>
   <eigen>
      <array dataType="xsd:float">1 2 3</array>
      <matrix dataType="xsd:float" rows="3" columns="3">1 2 3 4 5 6 7 8 9</matrix>
   </eigen>
   <molecule id="m1" title="electron1 example">
      <atomArray>
         <atom id="a1" elementType="Cl">
            <electron count="1"/>
         </atom>
      </atomArray>
   </molecule>
   <entry id="a003" term="alpha">
      <definition>The alpha cell angle</definition>
   </entry>
   <entry term="crystal system" id="cryst1" dataType="xsd:string" title="enumeration1 example">
      <definition>A crystal system</definition>
      <enumeration value="triclinic">
         <annotation>
            <documentation/>
         </annotation>
      </enumeration>
      <enumeration value="monoclinic">
         <annotation>
            <documentation/>
         </annotation>
      </enumeration>
   </entry>
   <potential form="gulp:buckingham">
      <arg id="a1" name="atom1">
         <atom id="at1">
            <atomType dictRef="gulp:at" ref="li"/>
         </atom>
      </arg>
      <arg id="a2" name="atom2">
         <atom id="at2">
            <atomType dictRef="gulp:at" ref="o"/>
         </atom>
      </arg>
      <arg id="a3" dictRef="gulp:buckingham" ref="a">
         <scalar id="sc1" units="units:ev">0.115E+04</scalar>
      </arg>
      <arg id="a4" dictRef="gulp:buckingham" ref="b">
         <scalar id="sc2" units="units:angstrom">0.280</scalar>
      </arg>
      <arg id="a5" dictRef="gulp:buckingham" ref="c">
         <scalar id="sc3" units="units:ev">.000E+00</scalar>
      </arg>
   </potential>
   <molecule id="sulfuricAcid" title="formula1 example">
      <formula id="f1" concise="H 2 S 1 O 4"/>
   </molecule>
   <gradient dictRef="ccml:gradient">
      <scalar units="units:kcal-mole-a">1.3</scalar>
   </gradient>
   <identifier convention="PDB:pdb" title="identifier1 example">
      <label value="1BTL"/>
   </identifier>
   <isotope id="iso1" title="isotope1 example" number="35" elementType="Cl" spin="3/2"/>
   <isotopeList id="isoList1" title="isotopeList1 example">
      <isotope id="iso1" number="35" elementType="Cl">
         <abundance id="ab1" min="75.64" max="75.86">75.75</abundance>
      </isotope>
      <isotope id="iso2" number="37" elementType="Cl">
         <abundance id="ab2" min="24.36" max="24.14">24.25</abundance>
      </isotope>
   </isotopeList>
   <atom id="a1">
      <label dictRef="foo:steroid" value="C19"/>
   </atom>
   <lattice spaceType="reciprocal" latticeType="primitive">
      <scalar id="s1" dictRef="cryst:a" units="units:angst-1">0.2</scalar>
      <scalar id="s2" dictRef="cryst:b" units="units:angst-1">0.25</scalar>
      <scalar id="s3" dictRef="cryst:gamma" units="units:radian">1.2</scalar>
   </lattice>
   <lattice>
      <latticeVector id="lv1" units="units:bohr" periodic="true">10.0 0.0 0.0</latticeVector>
      <latticeVector id="lv2" units="units:bohr" periodic="true">0.0 10.0 0.0</latticeVector>
      <latticeVector id="lv3" units="units:bohr" periodic="true">1.0 0.0 11.0</latticeVector>
   </lattice>
   <cml title="length example">
      <molecule id="m1">
         <atomArray atomID="a1 a2 a3"/>
         <length atomRefs2="a3 a1">1.534</length>
      </molecule>
   </cml>
   <list id="id1" title="list1">
      <list id="id2" title="list2"/>
      <list id="id3" title="list3"/>
   </list>
   <list>
      <matrix id="m1" title="matrix-1" dictRef="foo:bar" rows="3" columns="3" dataType="xsd:decimal" delimiter="|" matrixType="squareSymmetric" units="units:m">|1.1|1.2|1.3|1.2|2.2|2.3|1.3|2.3|3.3|</matrix>
   </list>
   <mechanism title="mechanism1: example">
      <label value="hydrolysis"/>
   </mechanism>
   <mechanism title="mechanismComponent1: example">
      <mechanismComponent>
         <description>
        The precise order of the formation of the C-X bond and the rupture of C-Y is not known experimentally.
      </description>
      </mechanismComponent>
   </mechanism>
   <metadataList title="metadataList1 example">
      <metadata id="m1" name="dc:coverage" content="Europe"/>
      <metadata id="m2" name="dc:description" content="Ornithological chemistry"/>
      <metadata id="m3" name="dc:identifier" content="ISBN:1234-5678"/>
      <metadata id="m4" name="dc:format" content="printed"/>
      <metadata id="m5" name="dc:relation" content="abc:def123"/>
      <metadata id="m6" name="dc:rights" content="licence:GPL"/>
      <metadata id="m7" name="dc:subject" content="Informatics"/>
      <metadata id="m8" name="dc:title" content="birds"/>
      <metadata id="m9" name="dc:type" content="bird books on chemistry"/>
      <metadata id="m10" name="dc:contributor" content="Tux Penguin"/>
      <metadata id="m11" name="dc:creator" content="author"/>
      <metadata id="m12" name="dc:publisher" content="Penguinone publishing"/>
      <metadata id="m13" name="dc:source" content="penguinPub"/>
      <metadata id="m14" name="dc:language" content="en-GB"/>
      <metadata id="m15" name="dc:date" content="1752-09-10"/>
      <metadata id="m16" name="cmlm:safety" content="mostly harmless"/>
      <metadata id="m17" name="cmlm:insilico" content="electronically produced"/>
      <metadata id="m18" name="cmlm:structure" content="penguinone"/>
      <metadata id="m19" name="cmlm:reaction" content="synthesis of penguinone"/>
      <metadata id="m20" name="cmlm:identifier" content="smiles:O=C1C=C(C)C(C)(C)C(C)=C1"/>
      <metadata id="m21" name="foo:institution" content="abc.org"/>
      <metadata id="m22" name="foo:bar" content="xyzzy"/>
   </metadataList>
   <metadataList title="metadataList1 example">
      <metadata id="m1" name="dc:coverage" content="Europe"/>
      <metadata id="m2" name="dc:description" content="Ornithological chemistry"/>
      <metadata id="m3" name="dc:identifier" content="ISBN:1234-5678"/>
      <metadata id="m4" name="dc:format" content="printed"/>
      <metadata id="m5" name="dc:relation" content="abc:def123"/>
      <metadata id="m6" name="dc:rights" content="licence:GPL"/>
      <metadata id="m7" name="dc:subject" content="Informatics"/>
      <metadata id="m8" name="dc:title" content="birds"/>
      <metadata id="m9" name="dc:type" content="bird books on chemistry"/>
      <metadata id="m10" name="dc:contributor" content="Tux Penguin"/>
      <metadata id="m11" name="dc:creator" content="author"/>
      <metadata id="m12" name="dc:publisher" content="Penguinone publishing"/>
      <metadata id="m13" name="dc:source" content="penguinPub"/>
      <metadata id="m14" name="dc:language" content="en-GB"/>
      <metadata id="m15" name="dc:date" content="1752-09-10"/>
      <metadata id="m16" name="cmlm:safety" content="mostly harmless"/>
      <metadata id="m17" name="cmlm:insilico" content="electronically produced"/>
      <metadata id="m18" name="cmlm:structure" content="penguinone"/>
      <metadata id="m19" name="cmlm:reaction" content="synthesis of penguinone"/>
      <metadata id="m20" name="cmlm:identifier" content="smiles:O=C1C=C(C)C(C)(C)C(C)=C1"/>
      <metadata id="m21" name="foo:institution" content="abc.org"/>
      <metadata id="m22" name="foo:bar" content="xyzzy"/>
   </metadataList>
   <module role="job">
      <module role="initial"/>
      <module role="geometryOptimisation">
         <module title="1"/>
         <module title="2"/>
         <module title="20"/>
         <module role="final"/>
      </module>
      <module role="final"/>
   </module>
   <cml title="schematic molecule example">
      <molecule id="dummyId">
         <atomArray id="aa1">
            <atom id="a1" elementType="C" hydrogenCount="0" x2="6.1964" y2="8.988"/>
            <atom id="a2" elementType="C" hydrogenCount="0" x2="6.1964" y2="7.587"/>
            <atom id="a3" elementType="C" hydrogenCount="2" x2="4.983" y2="6.887"/>
         </atomArray>
         <bondArray id="ba">
            <bond id="b1" atomRefs2="a1 a2" order="1"/>
            <bond id="b2" atomRefs2="a2 a3" order="1"/>
         </bondArray>
      </molecule>
   </cml>
   <cml title="name example">
      <molecule id="aspirin">
         <name id="n1" convention="drugs:inn">aspirin</name>
         <name id="n2" convention="IUPAC:names">2-acetoxybenzoic acid</name>
         <name id="n3" convention="iupac:trivial">acetylsalicylic acid</name>
      </molecule>
   </cml>
   <object type="amphibian" count="5" title="object1 example" name="frog"/>
   <observation type="ornithology" title="observation example">
      <object title="sparrow" count="3"/>
   </observation>
   <potential form="gulp:buckingham">
      <arg id="a1" name="atom1">
         <atom id="at1">
            <atomType dictRef="gulp:at" ref="li"/>
         </atom>
      </arg>
      <arg id="a2" name="atom2">
         <atom id="at2">
            <atomType dictRef="gulp:at" ref="o"/>
         </atom>
      </arg>
      <arg id="a3" dictRef="gulp:buckingham" ref="a">
         <scalar id="sc1" units="units:ev">0.115E+04</scalar>
      </arg>
      <arg id="a4" dictRef="gulp:buckingham" ref="b">
         <scalar id="sc2" units="units:angstrom">0.280</scalar>
      </arg>
      <arg id="a5" dictRef="gulp:buckingham" ref="c">
         <scalar id="sc3" units="units:ev">.000E+00</scalar>
      </arg>
   </potential>
   <parameter role="ccml:keyword" dictRef="gulp:optimize"/>
   <parameterList>
      <parameter id="p1" role="ccml:keyword" dictRef="gulp:optimize"/>
      <parameter id="p2" role="ccml:keyword" dictRef="gulp:conp"/>
      <parameter id="p3" role="ccml:keyword" dictRef="gulp:property"/>
      <parameter id="p4" role="ccml:keyword" dictRef="gulp:phonon"/>
      <parameter id="p5" role="ccml:keyword" dictRef="gulp:bond"/>
      <parameter id="p6" role="ccml:keyword" dictRef="gulp:angle"/>
      <parameter id="p7" role="ccml:keyword" dictRef="gulp:compare"/>
   </parameterList>
   <cml title="peak1 example">
      <peak id="a1" title="peak 1" xMin="0.3" xMax="0.8" xValue="0.4" xWidth="0.3" xUnits="units:ppm" yMin="0.3" yMax="0.8" yValue="0.4" yWidth="0.3" yUnits="units:ppm" integral="3" peakHeight="123456.7"/>
   </cml>
   <cml title="peakGroup example 1">
      <peakGroup title="peakGroup 1">
         <peak id="a1" title="peak 1"/>
         <peak id="a2" title="peak 2"/>
      </peakGroup>
   </cml>
   <cml title="peakList 1 example">
      <peakList title="mixed peaks and peakGroups">
         <peakGroup id="pg1">
            <peak id="p11"/>
            <peak id="p12"/>
         </peakGroup>
         <peak id="p21"/>
         <peakGroup id="pg2">
            <peak id="p22"/>
            <peak id="p23"/>
         </peakGroup>
      </peakList>
   </cml>
   <potential form="gulp:buckingham">
      <arg id="a1" name="atom1">
         <atom id="at1">
            <atomType dictRef="gulp:at" ref="li"/>
         </atom>
      </arg>
      <arg id="a2" name="atom2">
         <atom id="at2">
            <atomType dictRef="gulp:at" ref="o"/>
         </atom>
      </arg>
      <arg id="a3" dictRef="gulp:buckingham" ref="a">
         <scalar id="sc1" units="units:ev">0.115E+04</scalar>
      </arg>
      <arg id="a4" dictRef="gulp:buckingham" ref="b">
         <scalar id="sc2" units="units:angstrom">0.280</scalar>
      </arg>
      <arg id="a5" dictRef="gulp:buckingham" ref="c">
         <scalar id="sc3" units="units:ev">.000E+00</scalar>
      </arg>
   </potential>
   <potential form="gulp:buckingham">
      <arg id="a1" name="atom1">
         <atom id="at1">
            <atomType dictRef="gulp:at" ref="li"/>
         </atom>
      </arg>
      <arg id="a2" name="atom2">
         <atom id="at2">
            <atomType dictRef="gulp:at" ref="o"/>
         </atom>
      </arg>
      <arg id="a3" dictRef="gulp:buckingham" ref="a">
         <scalar id="sc1" units="units:ev">0.115E+04</scalar>
      </arg>
      <arg id="a4" dictRef="gulp:buckingham" ref="b">
         <scalar id="sc2" units="units:angstrom">0.280</scalar>
      </arg>
      <arg id="a5" dictRef="gulp:buckingham" ref="c">
         <scalar id="sc3" units="units:ev">.000E+00</scalar>
      </arg>
   </potential>
   <potential form="gulp:buckingham">
      <arg id="a1" name="atom1">
         <atom id="at1">
            <atomType dictRef="gulp:at" ref="li"/>
         </atom>
      </arg>
      <arg id="a2" name="atom2">
         <atom id="at2">
            <atomType dictRef="gulp:at" ref="o"/>
         </atom>
      </arg>
      <arg id="a3" dictRef="gulp:buckingham" ref="a">
         <scalar id="sc1" units="units:ev">0.115E+04</scalar>
      </arg>
      <arg id="a4" dictRef="gulp:buckingham" ref="b">
         <scalar id="sc2" units="units:angstrom">0.280</scalar>
      </arg>
      <arg id="a5" dictRef="gulp:buckingham" ref="c">
         <scalar id="sc3" units="units:ev">.000E+00</scalar>
      </arg>
   </potential>
   <product count="1" title="product1: example">
      <molecule>
         <formula concise="C 6 H 3 Cl 3 O 1"/>
         <name convention="cas:regno">88-06-2</name>
         <name convention="cml:preferredName">2,4,6-Trichlorophenol</name>
         <atomArray>
            <atom id="a1" elementType="C" x2="2.4688" y2="0.8817" hydrogenCount="1"/>
            <atom id="a2" elementType="C" x2="1.5283" y2="0.8817" hydrogenCount="0"/>
            <atom id="a3" elementType="C" x2="2.9978" y2="1.7634" hydrogenCount="0"/>
            <atom id="a4" elementType="C" x2="0.9993" y2="1.7634" hydrogenCount="0"/>
            <atom id="a5" elementType="Cl" x2="0.9993" y2="0.0" hydrogenCount="0"/>
            <atom id="a6" elementType="C" x2="1.5283" y2="2.5864" hydrogenCount="0"/>
            <atom id="a7" elementType="O" x2="0.0" y2="1.7634" hydrogenCount="1"/>
            <atom id="a8" elementType="C" x2="2.4688" y2="2.5864" hydrogenCount="1"/>
            <atom id="a9" elementType="Cl" x2="0.9993" y2="3.5269" hydrogenCount="0"/>
            <atom id="a10" elementType="Cl" x2="3.9971" y2="1.7634" hydrogenCount="0"/>
            <atom id="a1_h1" elementType="H"/>
            <atom id="a7_h1" elementType="H"/>
            <atom id="a8_h1" elementType="H"/>
         </atomArray>
         <bondArray>
            <bond id="b1" atomRefs2="a1 a2" order="A"/>
            <bond id="b2" atomRefs2="a3 a1" order="A"/>
            <bond id="b3" atomRefs2="a2 a4" order="A"/>
            <bond id="b4" atomRefs2="a2 a5" order="1"/>
            <bond id="b5" atomRefs2="a4 a6" order="A"/>
            <bond id="b6" atomRefs2="a4 a7" order="1"/>
            <bond id="b7" atomRefs2="a6 a8" order="A"/>
            <bond id="b8" atomRefs2="a6 a9" order="1"/>
            <bond id="b9" atomRefs2="a8 a3" order="A"/>
            <bond id="b10" atomRefs2="a3 a10" order="1"/>
            <bond atomRefs2="a1 a1_h1" order="1"/>
            <bond atomRefs2="a7 a7_h1" order="1"/>
            <bond atomRefs2="a8 a8_h1" order="1"/>
         </bondArray>
      </molecule>
      <amount units="units:g">1.2</amount>
      <amount units="units:percent">75.3</amount>
   </product>
   <productList title="productList1: example">
      <product id="p1" count="1" title="NaCl">
         <molecule id="m1" ref="nacl"/>
      </product>
      <product id="p2" count="1" title="H2O">
         <molecule id="m2" ref="h2o"/>
      </product>
   </productList>
   <molecule title="property1: example">
      <name>buckminsteremptierene</name>
      <propertyList>
         <property title="critical temperature" dictRef="foo:crittemp">
            <scalar units="unit:celsius">123</scalar>
         </property>
      </propertyList>
   </molecule>
   <molecule title="propertyList1: example">
      <name>penguinone</name>
      <propertyList>
         <property id="p1" title="colour">
            <scalar id="s1" dictRef="foo:color">black</scalar>
         </property>
         <property id="p2" title="electric dipole moment">
            <scalar id="s2" dictRef="ccml:dipole" units="unit:debye">1.23</scalar>
         </property>
      </propertyList>
   </molecule>
   <reactant count="1" title="reactant1: example">
      <molecule title="supported hydroxyl" id="r1">
         <atomArray>
            <atom elementType="O" hydrogenCount="1" id="o1"/>
            <atom elementType="R" id="r1" role="cml:support"/>
         </atomArray>
         <bondArray>
            <bond atomRefs2="o1 r1" order="1" id="b1"/>
         </bondArray>
      </molecule>
   </reactant>
   <reactantList title="reactantList1: example">
      <reactant id="r1" count="1" title="HCl">
         <molecule id="m1" ref="hcl"/>
      </reactant>
      <reactant id="r2" count="1" title="NaOH">
         <molecule id="m2" ref="naoh"/>
      </reactant>
   </reactantList>
   <reaction title="reaction1: simple acid-base reaction">
      <reactantList>
         <reactant id="r1" count="1" title="HCl">
            <molecule id="m1" ref="hcl"/>
         </reactant>
         <reactant id="r2" count="1" title="NaOH">
            <molecule id="m2" ref="naoh"/>
         </reactant>
      </reactantList>
      <substanceList>
         <substance id="ss1" role="subst:indicator">
            <molecule id="m3" ref="phenolphthalein"/>
         </substance>
      </substanceList>
      <conditionList>
         <scalar id="sc1" dictRef="cml:temp" units="units:celsius">25</scalar>
         <scalar id="sc2" dictRef="cml:vol" units="units:l">0.25</scalar>
      </conditionList>
      <productList>
         <product id="p1" count="1" title="NaCl">
            <molecule id="m4" ref="nacl"/>
         </product>
         <product id="p2" count="1" title="H2O">
            <molecule id="m5" ref="h2o"/>
         </product>
      </productList>
      <propertyList>
         <property id="pr1" title="heat of reaction" dictRef="cml:hreact">
            <scalar id="ss3" units="units:kj-mol">12.345</scalar>
         </property>
         <property id="pr2" title="pH" dictRef="cml:ph">
            <scalar id="ss4" units="units:ph">7.23</scalar>
         </property>
      </propertyList>
   </reaction>
   <reaction id="r1" atomMap="USE_IDS" electronMap="USE_IDS">
      <reactantList>
         <reactant>
            <molecule id="nh3">
               <atomArray>
                  <atom elementType="N" id="n1" hydrogenCount="3"/>
               </atomArray>
            </molecule>
         </reactant>
         <reactant>
            <molecule id="bf3">
               <atomArray>
                  <atom elementType="B" id="b1" hydrogenCount="0">
                     <electron count="2" id="e1"/>
                  </atom>
                  <atom elementType="F" id="f1" hydrogenCount="0"/>
                  <atom elementType="F" id="f2" hydrogenCount="0"/>
                  <atom elementType="F" id="f3" hydrogenCount="0"/>
               </atomArray>
               <bondArray>
                  <bond id="b1f1" atomRefs2="b1 f1" order="S"/>
                  <bond id="b1f2" atomRefs2="b1 f2" order="S"/>
                  <bond id="b1f3" atomRefs2="b1 f3" order="S"/>
               </bondArray>
            </molecule>
         </reactant>
      </reactantList>
      <productList>
         <product>
            <molecule id="nh3bf3">
               <atomArray>
                  <atom elementType="N" id="n1" hydrogenCount="3" formalCharge="1"/>
                  <atom elementType="B" id="b1" hydrogenCount="0" formalCharge="-1"/>
                  <atom elementType="F" id="f1" hydrogenCount="0"/>
                  <atom elementType="F" id="f2" hydrogenCount="0"/>
                  <atom elementType="F" id="f3" hydrogenCount="0"/>
               </atomArray>
               <bondArray>
                  <bond id="b1f1" atomRefs2="b1 n1" order="S">
                     <electron count="2" id="e1"/>
                  </bond>
                  <bond id="b1f1" atomRefs2="b1 f1" order="S"/>
                  <bond id="b1f2" atomRefs2="b1 f2" order="S"/>
                  <bond id="b1f3" atomRefs2="b1 f3" order="S"/>
               </bondArray>
            </molecule>
         </product>
      </productList>
   </reaction>
   <reaction id="r1" atomMap="nh3bf3atomMap" electronMap="nh3bf3electronMap">
      <reactantList>
         <reactant>
            <molecule id="nh3">
               <atomArray>
                  <atom elementType="N" id="n1" hydrogenCount="3">
                     <electron count="2" id="e1"/>
                  </atom>
               </atomArray>
            </molecule>
         </reactant>
         <reactant>
            <molecule id="bf3">
               <atomArray>
                  <atom elementType="B" id="b1" hydrogenCount="0"/>
                  <atom elementType="F" id="f1" hydrogenCount="0"/>
                  <atom elementType="F" id="f2" hydrogenCount="0"/>
                  <atom elementType="F" id="f3" hydrogenCount="0"/>
               </atomArray>
               <bondArray>
                  <bond id="b1f1" atomRefs2="b1 f1" order="S"/>
                  <bond id="b1f2" atomRefs2="b1 f2" order="S"/>
                  <bond id="b1f3" atomRefs2="b1 f3" order="S"/>
               </bondArray>
            </molecule>
         </reactant>
      </reactantList>
      <productList>
         <product>
            <molecule id="nh3bf3">
               <atomArray>
                  <atom elementType="N" id="n5" hydrogenCount="3" formalCharge="1"/>
                  <atom elementType="B" id="b19" hydrogenCount="0" formalCharge="-1"/>
                  <atom elementType="F" id="f6" hydrogenCount="0"/>
                  <atom elementType="F" id="f7" hydrogenCount="0"/>
                  <atom elementType="F" id="f8" hydrogenCount="0"/>
               </atomArray>
               <bondArray>
                  <bond id="b21" atomRefs2="b9 n5" order="S">
                     <electron count="2" id="e2"/>
                  </bond>
                  <bond id="b22" atomRefs2="b9 f6" order="S"/>
                  <bond id="b23" atomRefs2="b9 f7" order="S"/>
                  <bond id="b24" atomRefs2="b9 f8" order="S"/>
               </bondArray>
            </molecule>
         </product>
      </productList>
      <map id="nh3bf3atomMap">
         <link from="n1" to="n5"/>
         <link from="b1" to="b9"/>
         <link from="f1" to="f8"/>
         <link from="f2" to="f6"/>
         <link from="f3" to="f7"/>
      </map>
      <map id="nh3bf3electronMap">
         <link from="e1" to="e2"/>
      </map>
   </reaction>
   <reaction id="r1">
      <reactantList>
         <reactant>
            <molecule id="formic">
               <atomArray>
                  <atom elementType="C" id="c1" hydrogenCount="1"/>
                  <atom elementType="O" id="o1" hydrogenCount="1"/>
                  <atom elementType="O" id="o2" hydrogenCount="0"/>
               </atomArray>
               <bondArray>
                  <bond id="b1" atomRefs2="c1 o1" order="S"/>
                  <bond id="b2" atomRefs2="c1 o2" order="D"/>
               </bondArray>
            </molecule>
         </reactant>
         <reactant>
            <molecule id="methanol">
               <atomArray>
                  <atom elementType="C" id="c1" hydrogenCount="3"/>
                  <atom elementType="O" id="o1" hydrogenCount="1"/>
               </atomArray>
               <bondArray>
                  <bond id="b1" atomRefs2="c1 o1" order="S"/>
               </bondArray>
            </molecule>
         </reactant>
      </reactantList>
      <productList>
         <product>
            <molecule id="meformate">
               <atomArray>
                  <atom elementType="C" id="c1" hydrogenCount="3"/>
                  <atom elementType="C" id="c2" hydrogenCount="1"/>
                  <atom elementType="O" id="o1" hydrogenCount="1"/>
                  <atom elementType="O" id="o2" hydrogenCount="0"/>
               </atomArray>
               <bondArray>
                  <bond id="b1" atomRefs2="c1 o1" order="S"/>
                  <bond id="b2" atomRefs2="c2 o1" order="S"/>
                  <bond id="b3" atomRefs2="c2 o2" order="D"/>
               </bondArray>
            </molecule>
         </product>
         <product>
            <molecule id="water" formula="H 2 O 1"/>
         </product>
      </productList>
      <conditionList>
         <scalar dictRef="cml:temp" units="cml:Celsius">70</scalar>
         <scalar dictRef="cml:timeDuration" units="xsd:date">04:00</scalar>
      </conditionList>
      <substanceList>
         <substance role="solvent" dictRef="cmlSolvent:water">
            <name>water</name>
         </substance>
         <substance role="catalyst" dictRef="cmlSubstance:acid">
            <name>H+</name>
         </substance>
      </substanceList>
   </reaction>
   <reaction id="r1">
      <reactantList>
         <reactant ref="A"/>
         <reactant ref="C" role="reagent"/>
      </reactantList>
      <productList>
         <product ref="B"/>
      </productList>
   </reaction>
   <reactionList title="reactionList1: old example - may need reworking" name="H2 + Cl2 (concise)">
      <reaction role="crml:overall">
         <reactantList>
            <reactant count="1" ref="h2"/>
            <reactant count="1" ref="cl2"/>
         </reactantList>
         <productList>
            <product count="2" ref="hcl"/>
         </productList>
      </reaction>
      <reaction dictRef="crml:radicalFormation" role="crml:step">
         <reactantList>
            <reactant count="1" ref="cl2"/>
         </reactantList>
         <productList>
            <product count="2" ref="cl"/>
         </productList>
      </reaction>
   </reactionList>
   <reactionScheme title="Total synthesis of X" id="ex2.1">
      <metadataList>
         <metadata name="dc:creator" content="Gemma L. Holliday"/>
         <metadata name="dc:creator" content="Peter Murray-Rust"/>
         <metadata name="dc:date" content="2003/12/08"/>
         <metadata name="dc:description" content="A hypothetical multi-stage organic synthesis">
Assume the following synthesis. The three branches are independent and the three numbered products are then combined to create X.
        A..&gt;B..&gt;1
                 \\
            C..&gt;2...&gt; X
                 /
        D + E..&gt;3                   
        </metadata>
      </metadataList>
      <metadataList>
         <metadata name="dc:description" content="Overall synthesis"/>
      </metadataList>
      <reactionScheme id="ex2.1.1" title="systhesis of three precursors (1,2,3)">
         <reactionScheme title="two-step sythesis of 1">
            <reaction title="first step">
               <reactantList>
                  <reactant title="A"/>
               </reactantList>
               <productList>
                  <product title="B"/>
               </productList>
            </reaction>
            <reaction title="second step">
               <reactantList>
                  <reactant title="B"/>
               </reactantList>
               <productList>
                  <product title="1"/>
               </productList>
            </reaction>
         </reactionScheme>
         <reaction title="one-step sythesis of 2">
            <reactantList>
               <reactant title="C"/>
            </reactantList>
            <productList>
               <product title="2"/>
            </productList>
         </reaction>
         <reaction title="one-step sythesis of 3">
            <reactantList>
               <reactant title="D"/>
               <reactant title="E"/>
            </reactantList>
            <productList>
               <product title="3"/>
            </productList>
         </reaction>
      </reactionScheme>
      <reaction title="final convergence">
         <reactantList>
            <reactant title="1"/>
            <reactant title="2"/>
            <reactant title="3"/>
         </reactantList>
         <productList>
            <product title="X"/>
         </productList>
      </reaction>
   </reactionScheme>
   <reactionScheme id="rs0">
      <reactionScheme id="rs1">
         <reaction id="r1">
            <reactantList>
               <reactant ref="A"/>
            </reactantList>
            <productList>
               <product ref="B"/>
            </productList>
         </reaction>
         <reaction id="r2">
            <reactantList>
               <reactant ref="B"/>
            </reactantList>
            <productList>
               <product ref="C"/>
            </productList>
         </reaction>
         <reaction id="r3">
            <reactantList>
               <reactant ref="C"/>
            </reactantList>
            <productList>
               <product ref="D"/>
            </productList>
         </reaction>
         <reaction id="r4">
            <reactantList>
               <reactant ref="C"/>
            </reactantList>
            <productList>
               <product ref="E"/>
            </productList>
         </reaction>
      </reactionScheme>
      <reactionScheme id="rs2">
         <reaction id="r5">
            <reactantList>
               <reactant ref="A"/>
            </reactantList>
            <productList>
               <product ref="F"/>
            </productList>
         </reaction>
         <reaction id="r6">
            <reactantList>
               <reactant ref="F"/>
            </reactantList>
            <productList>
               <product ref="G"/>
            </productList>
         </reaction>
         <reaction id="r7">
            <reactantList>
               <reactant ref="G"/>
            </reactantList>
            <productList>
               <product ref="H"/>
            </productList>
         </reaction>
      </reactionScheme>
   </reactionScheme>
   <reactionScheme id="rs0">
      <reaction id="r1" type="reversible">
         <reactantList>
            <reactant ref="A"/>
         </reactantList>
         <productList>
            <product ref="B"/>
         </productList>
      </reaction>
      <reaction id="r2">
         <reactantList>
            <reactant ref="C"/>
         </reactantList>
         <productList>
            <product ref="B"/>
            <product ref="D"/>
         </productList>
      </reaction>
      <reaction id="r3">
         <reactantList>
            <reactant ref="D"/>
         </reactantList>
         <productList>
            <product ref="E"/>
         </productList>
      </reaction>
      <reaction id="r4">
         <reactantList>
            <reactant ref="E"/>
         </reactantList>
         <productList>
            <product ref="F"/>
            <product ref="G"/>
         </productList>
      </reaction>
      <reaction id="r5">
         <reactantList>
            <reactant ref="A"/>
            <reactant ref="G"/>
         </reactantList>
         <productList>
            <product ref="C"/>
         </productList>
      </reaction>
   </reactionScheme>
   <cml>
      <reactionScheme id="rs0">
         <reactionScheme title="ABC cycle">
            <reaction ref="r1"/>
            <reaction ref="r2"/>
            <reaction ref="r5"/>
         </reactionScheme>
         <reactionScheme title="CDEG cycle">
            <reaction ref="r2"/>
            <reaction ref="r3"/>
            <reaction ref="r4"/>
            <reaction ref="r5"/>
         </reactionScheme>
      </reactionScheme>
      <list>
         <reaction id="r1" type="reversible">
            <reactantList>
               <reactant ref="A"/>
            </reactantList>
            <productList>
               <product ref="B"/>
            </productList>
         </reaction>
         <reaction id="r2">
            <reactantList>
               <reactant ref="C"/>
            </reactantList>
            <productList>
               <product ref="B"/>
               <product ref="D"/>
            </productList>
         </reaction>
      </list>
   </cml>
   <reactionStepList id="rsl" type="simultaneous">
      <reactionStep ratio="0.80" yield="0.60">
         <reaction id="r1a">
            <reactantList>
               <reactant ref="A"/>
            </reactantList>
            <productList>
               <product ref="B"/>
            </productList>
         </reaction>
      </reactionStep>
      <reactionStep ratio="0.20">
         <reaction id="r1b">
            <reactantList>
               <reactant ref="A"/>
            </reactantList>
            <productList>
               <product ref="C"/>
            </productList>
         </reaction>
      </reactionStep>
   </reactionStepList>
   <reactionStepList id="r1" type="consecutive">
      <reactionStep>
         <reaction atomMap="USE_IDS">
            <reactantList>
               <reactant>
                  <molecule ref="A"/>
               </reactant>
            </reactantList>
            <productList>
               <product>
                  <molecule ref="B"/>
               </product>
            </productList>
         </reaction>
      </reactionStep>
      <reactionStep>
         <reaction atomMap="USE_IDS">
            <reactantList>
               <reactant>
                  <molecule ref="B"/>
               </reactant>
            </reactantList>
            <productList>
               <product>
                  <molecule ref="C"/>
               </product>
            </productList>
         </reaction>
      </reactionStep>
   </reactionStepList>
   <cml>
      <reactionStepList id="r1" format="cmlSnap" type="consecutive">
         <reactionStep>
            <reaction atomMap="USE_IDS" format="cmlSnap">
               <reactantList>
                  <reactant>
                     <molecule ref="A"/>
                  </reactant>
               </reactantList>
               <productList>
                  <product>
                     <molecule ref="B"/>
                  </product>
               </productList>
            </reaction>
         </reactionStep>
         <reactionStep>
            <reaction atomMap="USE_IDS" format="cmlSnap">
               <reactantList>
                  <reactant>
                     <molecule ref="B"/>
                  </reactant>
               </reactantList>
               <productList>
                  <product>
                     <molecule ref="C"/>
                  </product>
               </productList>
            </reaction>
         </reactionStep>
      </reactionStepList>
      <list title="molecules">
         <molecule id="A">
            <molecule id="A1">
               <atomArray>
                  <atom id="o1" elementType="O"/>
                  <atom id="h1" elementType="H"/>
                  <atom id="h2" elementType="H"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="o1 h1" order="1"/>
                  <bond atomRefs2="o1 h2" order="1"/>
               </bondArray>
            </molecule>
            <molecule id="A2">
               <atomArray>
                  <atom id="c1" elementType="C" hydrogenCount="2"/>
                  <atom id="o2" elementType="O"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="c1 o2" order="2"/>
               </bondArray>
            </molecule>
         </molecule>
         <molecule id="B">
            <atomArray>
               <atom id="o1" elementType="O" formalCharge="1"/>
               <atom id="h1" elementType="H"/>
               <atom id="h2" elementType="H"/>
               <atom id="c1" elementType="C" hydrogenCount="2"/>
               <atom id="o2" elementType="O" formalCharge="-1"/>
            </atomArray>
            <bondArray>
               <bond atomRefs2="o1 h1" order="1"/>
               <bond atomRefs2="o1 h2" order="1"/>
               <bond atomRefs2="o1 c1" order="1"/>
               <bond atomRefs2="c1 o2" order="1"/>
            </bondArray>
         </molecule>
         <molecule id="C">
            <molecule id="C1">
               <atomArray>
                  <atom id="o1" elementType="O"/>
                  <atom id="h2" elementType="H"/>
                  <atom id="c1" elementType="C" hydrogenCount="2"/>
                  <atom id="o2" elementType="O" formalCharge="-1"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="o1 h1" order="1"/>
                  <bond atomRefs2="o1 c1" order="1"/>
                  <bond atomRefs2="c1 o2" order="1"/>
               </bondArray>
            </molecule>
            <molecule id="C2">
               <atomArray>
                  <atom id="h1" elementType="H"/>
               </atomArray>
            </molecule>
         </molecule>
      </list>
   </cml>
   <reactionStepList id="rsl1" type="consecutive">
      <reactionStep>
         <reaction id="r1">
            <reactantList>
               <reactant ref="A"/>
            </reactantList>
            <productList>
               <product ref="B"/>
            </productList>
         </reaction>
      </reactionStep>
      <reactionStep>
         <reaction id="r2">
            <reactantList>
               <reactant ref="B"/>
            </reactantList>
            <productList>
               <product ref="C"/>
            </productList>
         </reaction>
      </reactionStep>
      <reactionStep>
         <reaction id="r3">
            <reactantList>
               <reactant ref="C"/>
            </reactantList>
            <productList>
               <product ref="D"/>
            </productList>
         </reaction>
      </reactionStep>
   </reactionStepList>
   <reactionStepList id="rsl" type="consecutive">
      <reactionStep>
         <reaction id="r1a">
            <reactantList>
               <reactant ref="A"/>
               <reactant>
                  <molecule title="Hydrochloric acid" formula="H 1 Cl 1" id="hcl"/>
               </reactant>
            </reactantList>
            <productList>
               <product ref="X" role="anonymous"/>
            </productList>
         </reaction>
      </reactionStep>
      <reactionStep>
         <reaction id="r2">
            <reactantList>
               <reactant ref="X" role="anonymous"/>
               <reactant>
                  <molecule title="Sodium Hydroxide" formula="Na 1 O 1 H 1" id="naoh"/>
               </reactant>
            </reactantList>
            <productList>
               <product ref="B"/>
            </productList>
         </reaction>
      </reactionStep>
   </reactionStepList>
   <reactiveCentre title="reactiveCentre1: example">
      <atomTypeList>
         <atomType dictRef="macie:involvedAtomType" name="C"/>
         <atomType dictRef="macie:involvedAtomType" name="O"/>
         <atomType dictRef="macie:involvedAtomType" name="N"/>
         <atomType dictRef="macie:involvedAtomType" name="H"/>
      </atomTypeList>
      <bondTypeList>
         <bondType dictRef="macie:cleavedBondType" name="C-N"/>
         <bondType dictRef="macie:cleavedBondType" name="O-H"/>
         <bondType dictRef="macie:formedBondType" name="C-O"/>
         <bondType dictRef="macie:formedBondType" name="N-H"/>
      </bondTypeList>
   </reactiveCentre>
   <system>
      <region id="region1" atomSetRef="aset1"/>
      <region id="region2" sphere3="1.0 2.0 3.0 4.0"/>
   </system>
   <entry id="a14" term="Autoreceptor" title="relatedEntry1 example">
      <definition>An autoreceptor, present at a nerve ending, is a receptor that regulates, via positive or negative feedback processes, the synthesis and/or release of its own physiological ligand.</definition>
      <relatedEntry type="seeAlso" href="h4">Heteroreceptor.</relatedEntry>
      <relatedEntry type="my:antonym" href="h4">antiheteroreceptor).</relatedEntry>
   </entry>
   <cml title="sample 1 example">
      <sample/>
   </cml>
   <scalar dataType="xsd:decimal" errorValue="1.0" errorBasis="observedStandardDeviation" title="body weight" dictRef="foo:bodywt" units="units:g">34.3</scalar>
   <spectator title="spectator1: example" role="chargeStabilizer">
      <molecule title="aspartate"/>
   </spectator>
   <spectatorList title="spectatorList1: example">
      <spectator role="organic phase">
         <molecule title="benzene"/>
      </spectator>
      <spectator role="aqueous phase">
         <molecule title="water"/>
      </spectator>
   </spectatorList>
   <spectrum id="but2" title="2-Butanol" convention="jcamp:DX4.24" type="infrared" state="gas">
      <metadataList>
         <metadata name="dc:origin" content="Sadtler Research Labs Under US-EPA Contract"/>
         <metadata name="dc:owner" content="NIST Standard Reference Data Program"/>
         <metadata name="dc:identifier" content="No.424 (EPA Vapor Library"/>
         <metadata name="dc:source" content="I am guessing this means vapor phase"/>
      </metadataList>
      <sample>
         <molecule>
            <formula concise="C 4 H 10 O 1"/>
            <name convention="cas:regno">78-92-2</name>
         </molecule>
      </sample>
      <conditionList>
         <scalar dictRef="foo:bar">1.2345</scalar>
         <scalar dictRef="cml:press" units="cml:pascal">12345</scalar>
      </conditionList>
      <spectrumData>
         <xaxis>
            <array units="cmlsp:cm-1" size="880" dataType="xsd:float">
 450  454  458  462  466  470  474  478  482  486  490  494  498  502  506  510
 514  518  522  526  530  534  538  542  546  550  554  558  562  566  570  574
 578  582  586  590  594  598  602  606  610  614  618  622  626  630  634  638
 642  646  650  654  658  662  666  670  674  678  682  686  690  694  698  702
 706  710  714  718  722  726  730  734  738  742  746  750  754  758  762  766
 770  774  778  782  786  790  794  798  802  806  810  814  818  822  826  830
 834  838  842  846  850  854  858  862  866  870  874  878  882  886  890  894
 898  902  906  910  914  918  922  926  930  934  938  942  946  950  954  958
 962  966  970  974  978  982  986  990  994  998 1002 1006 1010 1014 1018 1022
1026 1030 1034 1038 1042 1046 1050 1054 1058 1062 1066 1070 1074 1078 1082 1086
1090 1094 1098 1102 1106 1110 1114 1118 1122 1126 1130 1134 1138 1142 1146 1150
1154 1158 1162 1166 1170 1174 1178 1182 1186 1190 1194 1198 1202 1206 1210 1214
1218 1222 1226 1230 1234 1238 1242 1246 1250 1254 1258 1262 1266 1270 1274 1278
1282 1286 1290 1294 1298 1302 1306 1310 1314 1318 1322 1326 1330 1334 1338 1342
</array>
         </xaxis>
         <yaxis multiplierToData="0.000109021">
            <array units="cmlsp:absorbance" dataType="xsd:float">
 331 179 99 148 146 150 187 165 249 206 189 224 253 230 267 236 167 137 96 109
 51 77 28 64 50 68 82 51 103 37 133 111 124 119 144 1 120 93 89 119 109 133 89
 126 119 89 47 97 57 89 81 77 86 52 51 114 77 87 63 57 70 69 60 44 61 39 44 57 
 24 55 50 42 37 43 67 66 92 112 128 148 162 160 162 178 178 154 155 167 176 
 170 179 195 210 216 190 173 158 146 135 121 109 101 105 108 133 162 206 288 
 417 579 792 1063 1377 1675 1797 1736 1700 1794 1780 1552 1198 878 648 524 492 
 516 599 730 896 1110 1360 1623 1889 2123 2282 2404 2451 2442 2396 2327 2185 
 2029 1915 1803 1691 1594 1520 1448 1382 1300 1230 1211 1264 1392 1518 1659 
 1758 1867 1968 2018 2005 1960 1969 2010 2063 2100 2175 2254 2344 2467 2557 
 3 1 15 1 1 17 10 9 1 7 35 2 19</array>
         </yaxis>
      </spectrumData>
      <peakList>
         <peakGroup id="pg1" xMax="3040" xMin="2800">
            <peak id="ch1" title="CH-stretch-1" peakMultiplicity="singlet" peakShape="sharp" xUnits="cmlsp:cm-1" xValue="2974" yUnits="cmlsp:absorbance" yValue="1.0921"/>
            <peak id="ch2" title="CH-stretch-2" peakShape="shoulder" xUnits="cmlsp:cm-1" xValue="2938" yUnits="cmlsp:absorbance" yValue="0.653"/>
            <peak id="ch3" title="CH-stretch-3" xUnits="cmlsp:cm-1" xValue="2890" yUnits="cmlsp:absorbance" yValue="0.470"/>
         </peakGroup>
         <peak id="oh1" title="CH-stretch???" peakShape="broad" xUnits="cmlsp:cm-1" xValue="3657" yUnits="cmlsp:absorbance" yValue="0.1092"/>
      </peakList>
   </spectrum>
   <cml title="spectrumData 1">
      <spectrumData>
         <xaxis>
            <array id="ar1" units="cmlsp:cm-1" size="880" dataType="xsd:float">
 450  454  458  462  466  470  474  478  482  486  490  494  498  502  506  510
 514  518  522  526  530  534  538  542  546  550  554  558  562  566  570  574
 578  582  586  590  594  598  602  606  610  614  618  622  626  630  634  638
 642  646  650  654  658  662  666  670  674  678  682  686  690  694  698  702
 706  710  714  718  722  726  730  734  738  742  746  750  754  758  762  766
 770  774  778  782  786  790  794  798  802  806  810  814  818  822  826  830
 834  838  842  846  850  854  858  862  866  870  874  878  882  886  890  894
 898  902  906  910  914  918  922  926  930  934  938  942  946  950  954  958
 962  966  970  974  978  982  986  990  994  998 1002 1006 1010 1014 1018 1022
1026 1030 1034 1038 1042 1046 1050 1054 1058 1062 1066 1070 1074 1078 1082 1086
1090 1094 1098 1102 1106 1110 1114 1118 1122 1126 1130 1134 1138 1142 1146 1150
1154 1158 1162 1166 1170 1174 1178 1182 1186 1190 1194 1198 1202 1206 1210 1214
1218 1222 1226 1230 1234 1238 1242 1246 1250 1254 1258 1262 1266 1270 1274 1278
1282 1286 1290 1294 1298 1302 1306 1310 1314 1318 1322 1326 1330 1334 1338 1342
</array>
         </xaxis>
         <yaxis multiplierToData="0.000109021">
            <array id="ar2" units="cmlsp:absorbance" dataType="xsd:float">
 331 179 99 148 146 150 187 165 249 206 189 224 253 230 267 236 167 137 96 109
 51 77 28 64 50 68 82 51 103 37 133 111 124 119 144 1 120 93 89 119 109 133 89
 126 119 89 47 97 57 89 81 77 86 52 51 114 77 87 63 57 70 69 60 44 61 39 44 57 
 24 55 50 42 37 43 67 66 92 112 128 148 162 160 162 178 178 154 155 167 176 
 170 179 195 210 216 190 173 158 146 135 121 109 101 105 108 133 162 206 288 
 417 579 792 1063 1377 1675 1797 1736 1700 1794 1780 1552 1198 878 648 524 492 
 516 599 730 896 1110 1360 1623 1889 2123 2282 2404 2451 2442 2396 2327 2185 
 2029 1915 1803 1691 1594 1520 1448 1382 1300 1230 1211 1264 1392 1518 1659 
 1758 1867 1968 2018 2005 1960 1969 2010 2063 2100 2175 2254 2344 2467 2557 
 3 1 15 1 1 17 10 9 1 7 35 2 19</array>
         </yaxis>
      </spectrumData>
   </cml>
   <cml title="spectrumList1 spectrum list example">
      <spectrumList title="spectrumList 1">
         <spectrum id="sp1"/>
         <spectrum id="sp2"/>
      </spectrumList>
   </cml>
   <stmml title="stmml examples">
      <actionList>
         <action/>
      </actionList>
      <object/>
      <observation/>
      <dictionary>
         <annotation>
            <documentation/>
            <appinfo/>
         </annotation>
         <entry term="foo">
            <definition/>
            <alternative/>
            <description/>
            <enumeration/>
            <relatedEntry/>
         </entry>
      </dictionary>
      <metadataList>
         <metadata/>
      </metadataList>
      <unitList>
         <unitType id="ut1" name="u">
            <dimension name="mass" power="1"/>
         </unitType>
         <unit id="u1"/>
      </unitList>
   </stmml>
   <cml title="substance example">
      <substance title="ethanol" id="ethanol">
         <amount units="units:l">1.2</amount>
      </substance>
   </cml>
   <substanceList id="sl1" title="substanceList1 example">
      <amount id="a1" units="units:ml">100</amount>
      <substance id="s1">
         <amount id="a2" units="units:l">1</amount>
         <molecule id="h2o" ref="mols:water"/>
      </substance>
      <substance id="s2">
         <amount id="a3" units="units:mole">0.1</amount>
         <molecule id="naoh">
            <formula concise="Na 1 O 1 H 1"/>
         </molecule>
      </substance>
   </substanceList>
   <cml title="symmetry example 1">
      <symmetry pointGroup="C2v" id="s1">
         <matrix id="e" rows="3" columns="3" dataType="xsd:float" matrixType="rotation33">
    1 0 0
    0 1 0
    0 0 1</matrix>
         <matrix id="c2" rows="3" columns="3" dataType="xsd:float" matrixType="rotation33">
    -1 0 0
    0 -1 0
    0 0 1</matrix>
         <matrix id="sx" rows="3" columns="3" dataType="xsd:float" matrixType="rotation33">
    -1 0 0
    0 1 0
    0 0 1</matrix>
         <matrix id="sy" rows="3" columns="3" dataType="xsd:float" matrixType="rotation33">
    1 0 0
    0 -1 0
    0 0 1</matrix>
      </symmetry>
   </cml>
   <table rows="3" columns="2" title="people">
      <array id="a1" title="age" dataType="xsd:integer">3 5 7</array>
      <array id="a2" title="name" dataType="xsd:string">Sue Fred Sandy</array>
   </table>
   <molecule id="m1">
      <atomArray atomID="a1 a2 a3 a4"/>
      <torsion atomRefs4="a4 a2 a3 a1" units="units:degrees">123</torsion>
   </molecule>
   <cml title="transitionState1: example">
      <transitionState>
         <molecule title="Cl...CH3...F" formalCharge="-1">
            <atomArray>
               <atom id="a1" x2="-2" y2="0" elementType="Cl"/>
               <atom id="a2" x2="0" y2="0" elementType="C" hydrogenCount="3"/>
               <atom id="a3" x2="2" y2="0" elementType="F"/>
            </atomArray>
            <bondArray>
               <bond atomRefs2="a1 a2" order="partial01"/>
               <bond atomRefs2="a3 a2" order="partial01"/>
            </bondArray>
         </molecule>
      </transitionState>
   </cml>
   <unit id="fahr" name="fahrenheit" parentSI="units:k" abbreviation="F" multiplierToSI="0.55555555555555555" constantToSI="-17.777777777777777777">
      <description>An obsolescent unit of temperature still used in popular
  meteorology</description>
   </unit>
   <unitList dictRef="foo:bar" href="units.xml"/>
   <unitType id="electricPotential" name="electric potential">
      <alternative id="a1" convention="nist:units">potential difference</alternative>
      <alternative id="a2" convention="nist:units">electromotive force</alternative>
      <dimension id="d1" name="mass" power="1" preserve="false"/>
      <dimension id="d2" name="length" power="2" preserve="false"/>
      <dimension id="d3" name="time" power="-3" preserve="false"/>
      <dimension id="d4" name="current" power="-1" preserve="false"/>
   </unitType>
   <cml title="xaxis example">
      <xaxis>
         <array>1 2 3 4 5</array>
      </xaxis>
   </cml>
   <cml title="y axis example">
      <yaxis>
         <array>22 55 11 99 33</array>
      </yaxis>
   </cml>
   <molecule id="mol1">
      <atomArray>
         <atom id="a1" elementType="C"/>
         <atom id="a2" elementType="C"/>
         <atom id="a3" elementType="C"/>
         <atom id="a4" elementType="C"/>
      </atomArray>
      <zMatrix>
         <length id="len1" atomRefs2="a2 a1">1.42450</length>
         <length id="len2" atomRefs2="a3 a2">1.42450</length>
         <angle id="ang2" atomRefs3="a3 a2 a1">120.00000</angle>
         <length id="len3" atomRefs2="a4 a3">1.42450</length>
         <angle id="ang3" atomRefs3="a4 a3 a2">120.00000</angle>
         <torsion id="tor3" atomRefs4="a4 a3 a2 a1">0.00000</torsion>
      </zMatrix>
   </molecule>
</list>