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Import sample files from Avogadro v1.2.
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| # molecules | ||
| Common molecule fragments for visualization in Avogadro | ||
| # OpenChemistry Molecules | ||
|
|
||
| Common molecule fragments for visualization in Avogadro. | ||
| Includes a variety of organic functional groups, including: | ||
|
|
||
| - alcohols | ||
| - aldehydes | ||
| - alkanes | ||
| - alkenes | ||
| - alkynes | ||
| - amides | ||
| - amines | ||
| - amino acids | ||
| - aromatics | ||
| - carbamides | ||
| - carbohydrates | ||
| - carboxylic acids | ||
| - coordination | ||
| - cyclic alkanes | ||
| - cyclic alkenes | ||
| - cyclic sugars | ||
| - ethers | ||
| - fatty acids | ||
| - fullerenes | ||
| - heteroaromatics | ||
| - ketones | ||
| - ligands | ||
| - macrocycles | ||
| - nitriles | ||
| - nucleobases | ||
| - steroids | ||
| - sulfoxides | ||
| - thiols |
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| <?xml version="1.0" encoding="UTF-8"?> | ||
| <molecule xmlns="http://www.xml-cml.org/schema" | ||
| xmlns:cml="http://www.xml-cml.org/dict/cml" | ||
| xmlns:units="http://www.xml-cml.org/units/units" | ||
| xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | ||
| xmlns:iupac="http://www.iupac.org" | ||
| id="CS_2-aminoethanol"> | ||
| <formula concise=" C 2 H 7 N 1 O 1 "/> | ||
| <identifier convention="iupac:inchi" value="1/C2H7NO/c3-1-2-4/h4H,1-3H2"/> | ||
| <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> | ||
| <propertyList> | ||
| <property dictRef="cml:molwt" title="Molecular weight"> | ||
| <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">61.0831</scalar> | ||
| </property> | ||
| <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | ||
| <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">61.0527638</scalar> | ||
| </property> | ||
| <property dictRef="cml:mp" title="Melting point"> | ||
| <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">10</scalar> | ||
| </property> | ||
| </propertyList> | ||
| </molecule> |
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| <?xml version="1.0" encoding="UTF-8"?> | ||
| <molecule xmlns="http://www.xml-cml.org/schema" | ||
| xmlns:cml="http://www.xml-cml.org/dict/cml" | ||
| xmlns:units="http://www.xml-cml.org/units/units" | ||
| xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | ||
| xmlns:iupac="http://www.iupac.org" | ||
| id="CS_but-2-yne-1_4-diol"> | ||
| <formula concise=" C 4 H 6 O 2 "/> | ||
| <identifier convention="iupac:inchi" value="1/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2"/> | ||
| <name convention="IUPAC">But-2-yne-1,4-diol</name> | ||
| <atomArray> | ||
| <atom id="a1" elementType="C" x3="0.589445" y3="0.190529" z3="-0.096238"/> | ||
| <atom id="a2" elementType="C" x3="-0.596968" y3="0.179628" z3="0.019026"/> | ||
| <atom id="a3" elementType="C" x3="2.031063" y3="0.207955" z3="-0.249785"/> | ||
| <atom id="a4" elementType="C" x3="-2.038871" y3="0.177436" z3="0.170368"/> | ||
| <atom id="a5" elementType="O" x3="2.726047" y3="0.134014" z3="0.966967"/> | ||
| <atom id="a6" elementType="O" x3="-2.651705" y3="-0.989054" z3="-0.312443"/> | ||
| <atom id="a7" elementType="H" x3="2.369398" y3="1.166366" z3="-0.682924"/> | ||
| <atom id="a8" elementType="H" x3="2.335704" y3="-0.612113" z3="-0.930555"/> | ||
| <atom id="a9" elementType="H" x3="-2.460623" y3="1.079108" z3="-0.317346"/> | ||
| <atom id="a10" elementType="H" x3="-2.319579" y3="0.193834" z3="1.238834"/> | ||
| <atom id="a11" elementType="H" x3="2.432876" y3="-0.645774" z3="1.421168"/> | ||
| <atom id="a12" elementType="H" x3="-2.416787" y3="-1.081927" z3="-1.227072"/> | ||
| </atomArray> | ||
| <bondArray> | ||
| <bond atomRefs2="a1 a2" order="3"/> | ||
| <bond atomRefs2="a1 a3" order="1"/> | ||
| <bond atomRefs2="a2 a4" order="1"/> | ||
| <bond atomRefs2="a3 a5" order="1"/> | ||
| <bond atomRefs2="a4 a6" order="1"/> | ||
| <bond atomRefs2="a3 a7" order="1"/> | ||
| <bond atomRefs2="a3 a8" order="1"/> | ||
| <bond atomRefs2="a4 a9" order="1"/> | ||
| <bond atomRefs2="a4 a10" order="1"/> | ||
| <bond atomRefs2="a5 a11" order="1"/> | ||
| <bond atomRefs2="a6 a12" order="1"/> | ||
| </bondArray> | ||
| <propertyList> | ||
| <property dictRef="cml:molwt" title="Molecular weight"> | ||
| <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">86.0892</scalar> | ||
| </property> | ||
| <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | ||
| <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">86.0367794</scalar> | ||
| </property> | ||
| <property dictRef="cml:mp" title="Melting point"> | ||
| <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">56</scalar> | ||
| </property> | ||
| <property dictRef="cml:bp" title="Boiling point"> | ||
| <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">238</scalar> | ||
| </property> | ||
| </propertyList> | ||
| </molecule> |
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| <?xml version="1.0" encoding="UTF-8"?> | ||
| <molecule xmlns="http://www.xml-cml.org/schema" | ||
| xmlns:cml="http://www.xml-cml.org/dict/cml" | ||
| xmlns:units="http://www.xml-cml.org/units/units" | ||
| xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | ||
| xmlns:iupac="http://www.iupac.org" | ||
| id="CS_cyclohexanol"> | ||
| <formula concise=" C 6 H 12 O 1 "/> | ||
| <identifier convention="iupac:inchi" value="1/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2"/> | ||
| <name convention="IUPAC">Cyclohexanol</name> | ||
| <atomArray> | ||
| <atom id="a1" elementType="C" x3="-0.112736" y3="1.349145" z3="-0.158962"/> | ||
| <atom id="a2" elementType="C" x3="1.197895" y3="0.668690" z3="0.268738"/> | ||
| <atom id="a3" elementType="C" x3="-1.036426" y3="-0.943649" z3="0.404201"/> | ||
| <atom id="a4" elementType="C" x3="-1.234852" y3="0.321815" z3="-0.409118"/> | ||
| <atom id="a5" elementType="O" x3="-0.437090" y3="2.267402" z3="0.869709"/> | ||
| <atom id="a6" elementType="H" x3="0.056404" y3="1.929443" z3="-1.099533"/> | ||
| <atom id="a7" elementType="H" x3="1.231904" y3="0.542808" z3="1.370726"/> | ||
| <atom id="a8" elementType="H" x3="2.057019" y3="1.320237" z3="0.018135"/> | ||
| <atom id="a9" elementType="H" x3="-1.030081" y3="-0.689261" z3="1.483051"/> | ||
| <atom id="a10" elementType="H" x3="-1.897344" y3="-1.625220" z3="0.263925"/> | ||
| <atom id="a11" elementType="H" x3="-2.228206" y3="0.760985" z3="-0.187343"/> | ||
| <atom id="a12" elementType="H" x3="-1.257154" y3="0.067295" z3="-1.487286"/> | ||
| <atom id="a13" elementType="H" x3="-1.260336" y3="2.669646" z3="0.627341"/> | ||
| <atom id="a14" elementType="C" x3="1.348903" y3="-0.683094" z3="-0.404949"/> | ||
| <atom id="a15" elementType="C" x3="0.257051" y3="-1.654718" z3="0.026948"/> | ||
| <atom id="a16" elementType="H" x3="2.345238" y3="-1.108877" z3="-0.178580"/> | ||
| <atom id="a17" elementType="H" x3="1.326335" y3="-0.550692" z3="-1.505348"/> | ||
| <atom id="a18" elementType="H" x3="0.602588" y3="-2.261211" z3="0.886629"/> | ||
| <atom id="a19" elementType="H" x3="0.070889" y3="-2.380744" z3="-0.788284"/> | ||
| </atomArray> | ||
| <bondArray> | ||
| <bond atomRefs2="a1 a2" order="1"/> | ||
| <bond atomRefs2="a3 a4" order="1"/> | ||
| <bond atomRefs2="a4 a1" 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"/> | ||
| <bond atomRefs2="a4 a12" order="1"/> | ||
| <bond atomRefs2="a5 a13" order="1"/> | ||
| <bond atomRefs2="a2 a14" order="1"/> | ||
| <bond atomRefs2="a14 a15" order="1"/> | ||
| <bond atomRefs2="a15 a3" order="1"/> | ||
| <bond atomRefs2="a14 a16" order="1"/> | ||
| <bond atomRefs2="a14 a17" order="1"/> | ||
| <bond atomRefs2="a15 a18" order="1"/> | ||
| <bond atomRefs2="a15 a19" order="1"/> | ||
| </bondArray> | ||
| <propertyList> | ||
| <property dictRef="cml:molwt" title="Molecular weight"> | ||
| <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">100.1589</scalar> | ||
| </property> | ||
| <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | ||
| <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">100.0888150</scalar> | ||
| </property> | ||
| <property dictRef="cml:mp" title="Melting point"> | ||
| <scalar dataType="xsd:double" errorValue="2.0" dictRef="cml:mp" units="units:celsius">23</scalar> | ||
| </property> | ||
| <property dictRef="cml:bp" title="Boiling point"> | ||
| <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">160</scalar> | ||
| </property> | ||
| </propertyList> | ||
| </molecule> |
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| <?xml version="1.0" encoding="UTF-8"?> | ||
| <molecule xmlns="http://www.xml-cml.org/schema" | ||
| xmlns:cml="http://www.xml-cml.org/dict/cml" | ||
| xmlns:units="http://www.xml-cml.org/units/units" | ||
| xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | ||
| xmlns:iupac="http://www.iupac.org" | ||
| id="CS_cyclopentanol"> | ||
| <formula concise=" C 5 H 10 O 1 "/> | ||
| <identifier convention="iupac:inchi" value="1/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H2"/> | ||
| <name convention="IUPAC">Cyclopentanol</name> | ||
| <atomArray> | ||
| <atom id="a1" elementType="C" x3="0.127209" y3="1.099259" z3="-0.221614"/> | ||
| <atom id="a2" elementType="C" x3="1.288733" y3="0.121901" z3="0.035688"/> | ||
| <atom id="a3" elementType="C" x3="0.709874" y3="-1.281643" z3="-0.094834"/> | ||
| <atom id="a4" elementType="C" x3="-0.780765" y3="-1.155193" z3="0.194044"/> | ||
| <atom id="a5" elementType="C" x3="-1.172664" y3="0.265399" z3="-0.193772"/> | ||
| <atom id="a6" elementType="O" x3="0.172414" y3="2.094239" z3="0.781138"/> | ||
| <atom id="a7" elementType="H" x3="0.244989" y3="1.600180" z3="-1.211721"/> | ||
| <atom id="a8" elementType="H" x3="1.726522" y3="0.274794" z3="1.042095"/> | ||
| <atom id="a9" elementType="H" x3="2.117399" y3="0.288261" z3="-0.675859"/> | ||
| <atom id="a10" elementType="H" x3="1.202489" y3="-1.995146" z3="0.589725"/> | ||
| <atom id="a11" elementType="H" x3="0.877471" y3="-1.681007" z3="-1.113160"/> | ||
| <atom id="a12" elementType="H" x3="-0.985688" y3="-1.336640" z3="1.266078"/> | ||
| <atom id="a13" elementType="H" x3="-1.371863" y3="-1.910101" z3="-0.354803"/> | ||
| <atom id="a14" elementType="H" x3="-1.923246" y3="0.679052" z3="0.506008"/> | ||
| <atom id="a15" elementType="H" x3="-1.654485" y3="0.281615" z3="-1.189045"/> | ||
| <atom id="a16" elementType="H" x3="-0.578386" y3="2.655029" z3="0.640032"/> | ||
| </atomArray> | ||
| <bondArray> | ||
| <bond atomRefs2="a1 a2" order="1"/> | ||
| <bond atomRefs2="a2 a3" order="1"/> | ||
| <bond atomRefs2="a3 a4" order="1"/> | ||
| <bond atomRefs2="a4 a5" order="1"/> | ||
| <bond atomRefs2="a5 a1" order="1"/> | ||
| <bond atomRefs2="a1 a6" order="1"/> | ||
| <bond atomRefs2="a1 a7" order="1"/> | ||
| <bond atomRefs2="a2 a8" order="1"/> | ||
| <bond atomRefs2="a2 a9" order="1"/> | ||
| <bond atomRefs2="a3 a10" order="1"/> | ||
| <bond atomRefs2="a3 a11" order="1"/> | ||
| <bond atomRefs2="a4 a12" order="1"/> | ||
| <bond atomRefs2="a4 a13" order="1"/> | ||
| <bond atomRefs2="a5 a14" order="1"/> | ||
| <bond atomRefs2="a5 a15" order="1"/> | ||
| <bond atomRefs2="a6 a16" order="1"/> | ||
| </bondArray> | ||
| <propertyList> | ||
| <property dictRef="cml:molwt" title="Molecular weight"> | ||
| <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">86.1323</scalar> | ||
| </property> | ||
| <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | ||
| <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">86.0731649</scalar> | ||
| </property> | ||
| <property dictRef="cml:mp" title="Melting point"> | ||
| <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-19</scalar> | ||
| </property> | ||
| <property dictRef="cml:bp" title="Boiling point"> | ||
| <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">140</scalar> | ||
| </property> | ||
| </propertyList> | ||
| </molecule> |
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| <?xml version="1.0" encoding="UTF-8"?> | ||
| <molecule xmlns="http://www.xml-cml.org/schema" | ||
| xmlns:cml="http://www.xml-cml.org/dict/cml" | ||
| xmlns:units="http://www.xml-cml.org/units/units" | ||
| xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | ||
| xmlns:iupac="http://www.iupac.org" | ||
| id="CS_ethane-1_2-diol"> | ||
| <formula concise=" C 2 H 6 O 2 "/> | ||
| <identifier convention="iupac:inchi" value="1/C2H6O2/c3-1-2-4/h3-4H,1-2H2"/> | ||
| <name convention="IUPAC">Ethane-1,2-diol</name> | ||
| <atomArray> | ||
| <atom id="a1" elementType="H" x3="1.408675" y3="-0.160093" z3="0.827057"/> | ||
| <atom id="a2" elementType="C" x3="0.773787" y3="-0.077623" z3="-0.072111"/> | ||
| <atom id="a3" elementType="H" x3="1.066642" y3="0.849125" z3="-0.605433"/> | ||
| <atom id="a4" elementType="O" x3="1.131128" y3="-1.207165" z3="-0.817493"/> | ||
| <atom id="a5" elementType="H" x3="0.617832" y3="-1.196739" z3="-1.616080"/> | ||
| <atom id="a6" elementType="C" x3="-0.725352" y3="-0.057057" z3="0.283874"/> | ||
| <atom id="a7" elementType="H" x3="-1.016016" y3="-0.932806" z3="0.889698"/> | ||
| <atom id="a8" elementType="H" x3="-1.349636" y3="-0.061309" z3="-0.632238"/> | ||
| <atom id="a9" elementType="O" x3="-1.065536" y3="1.024163" z3="1.105157"/> | ||
| <atom id="a10" elementType="H" x3="-0.841525" y3="1.819505" z3="0.637568"/> | ||
| </atomArray> | ||
| <bondArray> | ||
| <bond atomRefs2="a1 a2" order="1"/> | ||
| <bond atomRefs2="a2 a3" order="1"/> | ||
| <bond atomRefs2="a2 a4" order="1"/> | ||
| <bond atomRefs2="a2 a6" order="1"/> | ||
| <bond atomRefs2="a4 a5" order="1"/> | ||
| <bond atomRefs2="a6 a7" order="1"/> | ||
| <bond atomRefs2="a6 a8" order="1"/> | ||
| <bond atomRefs2="a6 a9" order="1"/> | ||
| <bond atomRefs2="a9 a10" order="1"/> | ||
| </bondArray> | ||
| <propertyList> | ||
| <property dictRef="cml:molwt" title="Molecular weight"> | ||
| <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">62.0678</scalar> | ||
| </property> | ||
| <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | ||
| <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">62.0367794</scalar> | ||
| </property> | ||
| <property dictRef="cml:mp" title="Melting point"> | ||
| <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-13</scalar> | ||
| </property> | ||
| <property dictRef="cml:bp" title="Boiling point"> | ||
| <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">197</scalar> | ||
| </property> | ||
| </propertyList> | ||
| </molecule> |
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| @@ -0,0 +1,46 @@ | ||
| <?xml version="1.0" encoding="UTF-8"?> | ||
| <molecule xmlns="http://www.xml-cml.org/schema" | ||
| xmlns:cml="http://www.xml-cml.org/dict/cml" | ||
| xmlns:units="http://www.xml-cml.org/units/units" | ||
| xmlns:xsd="http://www.w3c.org/2001/XMLSchema" | ||
| xmlns:iupac="http://www.iupac.org" | ||
| id="CS_ethanol"> | ||
| <formula concise=" C 2 H 6 O 1 "/> | ||
| <identifier convention="iupac:inchi" value="1/C2H6O/c1-2-3/h3H,2H2,1H3"/> | ||
| <name convention="IUPAC">Ethanol</name> | ||
| <atomArray> | ||
| <atom id="a1" elementType="H" x3="1.626544" y3="-0.037693" z3="0.845612"/> | ||
| <atom id="a2" elementType="C" x3="1.011200" y3="-0.045292" z3="-0.062605"/> | ||
| <atom id="a3" elementType="H" x3="1.325261" y3="0.803088" z3="-0.684698"/> | ||
| <atom id="a4" elementType="H" x3="1.250124" y3="-0.961175" z3="-0.618887"/> | ||
| <atom id="a5" elementType="C" x3="-0.462076" y3="0.030628" z3="0.294699"/> | ||
| <atom id="a6" elementType="H" x3="-0.758002" y3="-0.826323" z3="0.931560"/> | ||
| <atom id="a7" elementType="H" x3="-0.682225" y3="0.953690" z3="0.866556"/> | ||
| <atom id="a8" elementType="O" x3="-1.198129" y3="0.018094" z3="-0.907245"/> | ||
| <atom id="a9" elementType="H" x3="-2.112696" y3="0.064982" z3="-0.664993"/> | ||
| </atomArray> | ||
| <bondArray> | ||
| <bond atomRefs2="a1 a2" order="1"/> | ||
| <bond atomRefs2="a2 a3" order="1"/> | ||
| <bond atomRefs2="a2 a4" order="1"/> | ||
| <bond atomRefs2="a2 a5" order="1"/> | ||
| <bond atomRefs2="a5 a6" order="1"/> | ||
| <bond atomRefs2="a5 a7" order="1"/> | ||
| <bond atomRefs2="a5 a8" order="1"/> | ||
| <bond atomRefs2="a8 a9" order="1"/> | ||
| </bondArray> | ||
| <propertyList> | ||
| <property dictRef="cml:molwt" title="Molecular weight"> | ||
| <scalar dataType="xsd:double" dictRef="cml:molwt" units="units:g">46.0684</scalar> | ||
| </property> | ||
| <property dictRef="cml:monoisotopicwt" title="Monoisotopic weight"> | ||
| <scalar dataType="xsd:double" dictRef="cml:monoisotopicwt" units="units:g">46.0418648</scalar> | ||
| </property> | ||
| <property dictRef="cml:mp" title="Melting point"> | ||
| <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:mp" units="units:celsius">-114</scalar> | ||
| </property> | ||
| <property dictRef="cml:bp" title="Boiling point"> | ||
| <scalar dataType="xsd:double" errorValue="1.0" dictRef="cml:bp" units="units:celsius">78</scalar> | ||
| </property> | ||
| </propertyList> | ||
| </molecule> |
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