/usr/share/kalzium/data/molecules/2-aminoethanol.cml is in kalzium-data 4:17.12.3-0ubuntu1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 | <?xml version="1.0"?>
<molecule xmlns="http://www.xml-cml.org/schema/cml2/core" id="CS_2-aminoethanol">
<formula concise=" C 2 H 7 N 1 O 1 "/>
<identifier version="InChI/1">
<basic>1/C2H7NO/c3-1-2-4/h4H,1-3H2</basic>
</identifier>
<name convention="IUPAC">2-Aminoethanol</name>
<atomArray>
<atom id="a1" elementType="N" x3="1.755238" y3="-0.030552" z3="-0.153047"/>
<atom id="a2" elementType="C" x3="0.461282" y3="0.622572" z3="0.105890"/>
<atom id="a3" elementType="C" x3="-0.744915" y3="-0.320278" z3="-0.012069"/>
<atom id="a4" elementType="O" x3="-1.896750" y3="0.440719" z3="0.260708"/>
<atom id="a5" elementType="H" x3="1.767839" y3="-0.406472" z3="-1.078473"/>
<atom id="a6" elementType="H" x3="1.898014" y3="-0.774237" z3="0.498474"/>
<atom id="a7" elementType="H" x3="0.362383" y3="1.469945" z3="-0.601842"/>
<atom id="a8" elementType="H" x3="0.505654" y3="1.071838" z3="1.118284"/>
<atom id="a9" elementType="H" x3="-0.664866" y3="-1.163290" z3="0.703828"/>
<atom id="a10" elementType="H" x3="-0.809446" y3="-0.761388" z3="-1.027347"/>
<atom id="a11" elementType="H" x3="-2.634433" y3="-0.148857" z3="0.185595"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a2" order="1"/>
<bond atomRefs2="a2 a3" order="1"/>
<bond atomRefs2="a3 a4" order="1"/>
<bond atomRefs2="a1 a5" order="1"/>
<bond atomRefs2="a1 a6" order="1"/>
<bond atomRefs2="a2 a7" order="1"/>
<bond atomRefs2="a2 a8" order="1"/>
<bond atomRefs2="a3 a9" order="1"/>
<bond atomRefs2="a3 a10" order="1"/>
<bond atomRefs2="a4 a11" order="1"/>
</bondArray>
<list>
<propertyList>
<property dictRef="cml:molwt" title="molecular weight">
<scalar dataType="xsd:decimal" dictRef="cml:molwt" units="unit:g">61.0831</scalar>
</property>
<property dictRef="chemwt:exact_molwt" title="exact molecular weight">
<scalar dataType="xsd:decimal" dictRef="chemwt:exact_molwt" units="unit:g">61.0527638</scalar>
</property>
<property dictRef="cml:mpt" title="melting point">
<scalar dataType="xsd:decimal" errorValue="1.0" dictRef="cml:mpt" units="unit:celsius">10</scalar>
</property>
</propertyList>
</list>
</molecule>
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