data/molecules/2-aminoethanol.cml

0001 <?xml version="1.0"?>
0002 <molecule xmlns="http://www.xml-cml.org/schema/cml2/core" id="CS_2-aminoethanol">
0003  <formula concise=" C 2 H 7 N 1 O 1 "/>
0004  <identifier version="InChI/1">
0005   <basic>1/C2H7NO/c3-1-2-4/h4H,1-3H2</basic>
0006  </identifier>
0007  <name convention="IUPAC">2-Aminoethanol</name>
0008  <atomArray>
0009   <atom id="a1" elementType="N" x3="1.755238" y3="-0.030552" z3="-0.153047"/>
0010   <atom id="a2" elementType="C" x3="0.461282" y3="0.622572" z3="0.105890"/>
0011   <atom id="a3" elementType="C" x3="-0.744915" y3="-0.320278" z3="-0.012069"/>
0012   <atom id="a4" elementType="O" x3="-1.896750" y3="0.440719" z3="0.260708"/>
0013   <atom id="a5" elementType="H" x3="1.767839" y3="-0.406472" z3="-1.078473"/>
0014   <atom id="a6" elementType="H" x3="1.898014" y3="-0.774237" z3="0.498474"/>
0015   <atom id="a7" elementType="H" x3="0.362383" y3="1.469945" z3="-0.601842"/>
0016   <atom id="a8" elementType="H" x3="0.505654" y3="1.071838" z3="1.118284"/>
0017   <atom id="a9" elementType="H" x3="-0.664866" y3="-1.163290" z3="0.703828"/>
0018   <atom id="a10" elementType="H" x3="-0.809446" y3="-0.761388" z3="-1.027347"/>
0019   <atom id="a11" elementType="H" x3="-2.634433" y3="-0.148857" z3="0.185595"/>
0020  </atomArray>
0021  <bondArray>
0022   <bond atomRefs2="a1 a2" order="1"/>
0023   <bond atomRefs2="a2 a3" order="1"/>
0024   <bond atomRefs2="a3 a4" order="1"/>
0025   <bond atomRefs2="a1 a5" order="1"/>
0026   <bond atomRefs2="a1 a6" order="1"/>
0027   <bond atomRefs2="a2 a7" order="1"/>
0028   <bond atomRefs2="a2 a8" order="1"/>
0029   <bond atomRefs2="a3 a9" order="1"/>
0030   <bond atomRefs2="a3 a10" order="1"/>
0031   <bond atomRefs2="a4 a11" order="1"/>
0032  </bondArray>
0033  <list>
0034   <propertyList>
0035    <property dictRef="cml:molwt" title="molecular weight">
0036     <scalar dataType="xsd:decimal" dictRef="cml:molwt" units="unit:g">61.0831</scalar>
0037    </property>
0038    <property dictRef="chemwt:exact_molwt" title="exact molecular weight">
0039     <scalar dataType="xsd:decimal" dictRef="chemwt:exact_molwt" units="unit:g">61.0527638</scalar>
0040    </property>
0041    <property dictRef="cml:mpt" title="melting point">
0042     <scalar dataType="xsd:decimal" errorValue="1.0" dictRef="cml:mpt" units="unit:celsius">10</scalar>
0043    </property>
0044   </propertyList>
0045  </list>
0046 </molecule>