|
From: Peter Murray-R. <pe...@us...> - 2006-12-14 09:53:00
|
Update of /cvsroot/cml/jumbo53 In directory sc8-pr-cvs4.sourceforge.net:/tmp/cvs-serv1885 Added Files: Tag: jumbo-53-beta1 peo3cart.xml peo3cart1.xml Removed Files: Tag: jumbo-53-beta1 JniInchi.dll libinchi.dll Log Message: added examples --- NEW FILE: peo3cart.xml --- <?xml version="1.0" encoding="UTF-8"?> <molecule id="polypropylene_oxide" xmlns="http://www.xml-cml.org/schema"> <atomArray> <atom id="oh1_a1" elementType="O" hydrogenCount="1" x3="-0.36234666314352915" y3="8.280425799650689E-17" z3="-1.3522961568046956"/> <atom elementType="C" hydrogenCount="2" id="prop1_a1" x3="0.0" y3="0.0" z3="0.0"/> <atom elementType="C" hydrogenCount="1" id="prop1_a2" x3="1.54" y3="0.0" z3="0.0"/> <atom elementType="C" hydrogenCount="3" id="prop1_a3" x3="2.01333227342639" y3="-0.7728458503444812" z3="-1.245096723366631"/> <atom elementType="O" hydrogenCount="0" id="prop1_a4" x3="2.0417151293634204" y3="1.3070125970960824" z3="0.0"/> <atom elementType="C" hydrogenCount="2" id="prop2_a1" x3="3.1386822211644843" y3="1.274052197123535" z3="0.8692392142207841"/> <atom elementType="C" hydrogenCount="1" id="prop2_a2" x3="4.208305703378282" y3="2.152953042709841" z3="0.19467349472081943"/> <atom elementType="C" hydrogenCount="3" id="prop2_a3" x3="4.150612914170593" y3="3.5492019177748135" z3="0.8417906564104455"/> <atom elementType="O" hydrogenCount="0" id="prop2_a4" x3="5.481858874655647" y3="1.5881746973596997" z3="0.332831884089409"/> <atom elementType="C" hydrogenCount="2" id="prop3_a1" x3="6.253502886858807" y3="2.1842445229941654" z3="-0.6717905730551182"/> <atom elementType="C" hydrogenCount="1" id="prop3_a2" x3="7.713519087665947" y3="1.983162096944479" z3="-0.2251155778800384"/> <atom elementType="C" hydrogenCount="3" id="prop3_a3" x3="8.272956037007047" y3="0.7587153436974294" z3="-0.9730196146218394"/> <atom elementType="O" hydrogenCount="0" id="prop3_a4" x3="8.480236175229164" y3="3.1247733991391486" z3="-0.4875437439368979"/> <atom id="h1_a1" elementType="H" x3="7.999343539793325" y3="3.9292497918220683" z3="0.08826873143980848"/> </atomArray> <bondArray> <bond order="1" id="prop1_a1_prop1_a2" atomRefs2="prop1_a1 prop1_a2"/> <bond order="1" id="prop1_a2_prop1_a3" atomRefs2="prop1_a2 prop1_a3"/> <bond order="1" id="prop1_a2_prop1_a4" atomRefs2="prop1_a2 prop1_a4"/> <bond order="1" id="prop2_a1_prop2_a2" atomRefs2="prop2_a1 prop2_a2"/> <bond order="1" id="prop2_a2_prop2_a3" atomRefs2="prop2_a2 prop2_a3"/> <bond order="1" id="prop2_a2_prop2_a4" atomRefs2="prop2_a2 prop2_a4"/> <bond order="1" id="prop3_a1_prop3_a2" atomRefs2="prop3_a1 prop3_a2"/> <bond order="1" id="prop3_a2_prop3_a3" atomRefs2="prop3_a2 prop3_a3"/> <bond order="1" id="prop3_a2_prop3_a4" atomRefs2="prop3_a2 prop3_a4"/> <bond atomRefs2="prop1_a4 prop2_a1" id="prop1_r2_prop2_r1" order="1"/> <bond atomRefs2="prop2_a4 prop3_a1" id="prop2_r2_prop3_r1" order="1"/> <bond atomRefs2="oh1_a1 prop1_a1" id="oh1_r1_prop1_r1" order="1"/> <bond atomRefs2="prop3_a4 h1_a1" id="prop3_r2_h1_r1" order="1"/> </bondArray> <length atomRefs2="prop1_a1 prop1_a2">1.54</length> <length atomRefs2="prop1_a2 prop1_a3">1.54</length> <angle atomRefs3="prop1_a4 prop1_a2 prop1_a3">111</angle> <length atomRefs2="prop1_a2 prop1_a4">1.40</length> <angle atomRefs3="prop1_a1 prop1_a2 prop1_a4">111</angle> <torsion atomRefs4="prop1_a1 prop1_a4 prop1_a2 prop1_a3">120</torsion> <length atomRefs2="prop2_a1 prop2_a2">1.54</length> <length atomRefs2="prop2_a2 prop2_a3">1.54</length> <angle atomRefs3="prop2_a4 prop2_a2 prop2_a3">111</angle> <length atomRefs2="prop2_a2 prop2_a4">1.40</length> <angle atomRefs3="prop2_a1 prop2_a2 prop2_a4">111</angle> <torsion atomRefs4="prop2_a1 prop2_a4 prop2_a2 prop2_a3">120</torsion> <length atomRefs2="prop3_a1 prop3_a2">1.54</length> <length atomRefs2="prop3_a2 prop3_a3">1.54</length> <angle atomRefs3="prop3_a4 prop3_a2 prop3_a3">111</angle> <length atomRefs2="prop3_a2 prop3_a4">1.40</length> <angle atomRefs3="prop3_a1 prop3_a2 prop3_a4">111</angle> <torsion atomRefs4="prop3_a1 prop3_a4 prop3_a2 prop3_a3">120</torsion> <angle atomRefs3="prop1_a2 prop1_a4 prop2_a1">105</angle> <length atomRefs2="prop1_a4 prop2_a1">1.40</length> <angle atomRefs3="prop1_a4 prop2_a1 prop2_a2">105</angle> <torsion atomRefs4="prop1_a1 prop1_a2 prop1_a4 prop2_a1">140</torsion> <torsion atomRefs4="prop1_a2 prop1_a4 prop2_a1 prop2_a2">140</torsion> <torsion atomRefs4="prop1_a4 prop2_a1 prop2_a2 prop2_a4">-140</torsion> <angle atomRefs3="prop2_a2 prop2_a4 prop3_a1">105</angle> <length atomRefs2="prop2_a4 prop3_a1">1.40</length> <angle atomRefs3="prop2_a4 prop3_a1 prop3_a2">105</angle> <torsion atomRefs4="prop2_a1 prop2_a2 prop2_a4 prop3_a1">160</torsion> <torsion atomRefs4="prop2_a2 prop2_a4 prop3_a1 prop3_a2">160</torsion> <torsion atomRefs4="prop2_a4 prop3_a1 prop3_a2 prop3_a4">-140</torsion> <length atomRefs2="oh1_a1 prop1_a1">1.40</length> <angle atomRefs3="oh1_a1 prop1_a1 prop1_a2">105</angle> <torsion atomRefs4="oh1_a1 prop1_a1 prop1_a2 prop1_a4">90</torsion> <length atomRefs2="prop3_a4 h1_a1">1.10</length> <angle atomRefs3="prop3_a2 prop3_a4 h1_a1">105</angle> <torsion atomRefs4="prop3_a1 prop3_a2 prop3_a4 h1_a1">60</torsion> </molecule> --- JniInchi.dll DELETED --- --- libinchi.dll DELETED --- --- NEW FILE: peo3cart1.xml --- <?xml version="1.0" encoding="UTF-8"?> <molecule id="polypropylene_oxide" xmlns="http://www.xml-cml.org/schema"> <atomArray> <atom id="oh1_a1" elementType="O" hydrogenCount="1" x3="-0.36234666314352915" y3="8.280425799650689E-17" z3="-1.3522961568046956"/> <atom elementType="C" hydrogenCount="2" id="prop1_a1" x3="0.0" y3="0.0" z3="0.0"/> <atom elementType="C" hydrogenCount="1" id="prop1_a2" x3="1.54" y3="0.0" z3="0.0"/> <atom elementType="C" hydrogenCount="3" id="prop1_a3" x3="2.01333227342639" y3="-0.7728458503444812" z3="-1.245096723366631"/> <atom elementType="O" hydrogenCount="0" id="prop1_a4" x3="2.0417151293634204" y3="1.3070125970960824" z3="0.0"/> <atom elementType="C" hydrogenCount="2" id="prop2_a1" x3="3.1386822211644843" y3="1.274052197123535" z3="0.8692392142207841"/> <atom elementType="C" hydrogenCount="1" id="prop2_a2" x3="4.208305703378282" y3="2.152953042709841" z3="0.19467349472081943"/> <atom elementType="C" hydrogenCount="3" id="prop2_a3" x3="4.150612914170593" y3="3.5492019177748135" z3="0.8417906564104455"/> <atom elementType="O" hydrogenCount="0" id="prop2_a4" x3="5.481858874655647" y3="1.5881746973596997" z3="0.332831884089409"/> <atom elementType="C" hydrogenCount="2" id="prop3_a1" x3="6.253502886858807" y3="2.1842445229941654" z3="-0.6717905730551182"/> <atom elementType="C" hydrogenCount="1" id="prop3_a2" x3="7.713519087665947" y3="1.983162096944479" z3="-0.2251155778800384"/> <atom elementType="C" hydrogenCount="3" id="prop3_a3" x3="8.272956037007047" y3="0.7587153436974294" z3="-0.9730196146218394"/> <atom elementType="O" hydrogenCount="0" id="prop3_a4" x3="8.480236175229164" y3="3.1247733991391486" z3="-0.4875437439368979"/> <atom id="h1_a1" elementType="H" x3="7.999343539793325" y3="3.9292497918220683" z3="0.08826873143980848"/> </atomArray> <bondArray> <bond order="1" id="prop1_a1_prop1_a2" atomRefs2="prop1_a1 prop1_a2"/> <bond order="1" id="prop1_a2_prop1_a3" atomRefs2="prop1_a2 prop1_a3"/> <bond order="1" id="prop1_a2_prop1_a4" atomRefs2="prop1_a2 prop1_a4"/> <bond order="1" id="prop2_a1_prop2_a2" atomRefs2="prop2_a1 prop2_a2"/> <bond order="1" id="prop2_a2_prop2_a3" atomRefs2="prop2_a2 prop2_a3"/> <bond order="1" id="prop2_a2_prop2_a4" atomRefs2="prop2_a2 prop2_a4"/> <bond order="1" id="prop3_a1_prop3_a2" atomRefs2="prop3_a1 prop3_a2"/> <bond order="1" id="prop3_a2_prop3_a3" atomRefs2="prop3_a2 prop3_a3"/> <bond order="1" id="prop3_a2_prop3_a4" atomRefs2="prop3_a2 prop3_a4"/> <bond atomRefs2="prop1_a4 prop2_a1" id="prop1_r2_prop2_r1" order="1"/> <bond atomRefs2="prop2_a4 prop3_a1" id="prop2_r2_prop3_r1" order="1"/> <bond atomRefs2="oh1_a1 prop1_a1" id="oh1_r1_prop1_r1" order="1"/> <bond atomRefs2="prop3_a4 h1_a1" id="prop3_r2_h1_r1" order="1"/> </bondArray> <length atomRefs2="prop1_a1 prop1_a2">1.54</length> <length atomRefs2="prop1_a2 prop1_a3">1.54</length> <angle atomRefs3="prop1_a4 prop1_a2 prop1_a3">111</angle> <length atomRefs2="prop1_a2 prop1_a4">1.40</length> <angle atomRefs3="prop1_a1 prop1_a2 prop1_a4">111</angle> <torsion atomRefs4="prop1_a1 prop1_a4 prop1_a2 prop1_a3">120</torsion> <length atomRefs2="prop2_a1 prop2_a2">1.54</length> <length atomRefs2="prop2_a2 prop2_a3">1.54</length> <angle atomRefs3="prop2_a4 prop2_a2 prop2_a3">111</angle> <length atomRefs2="prop2_a2 prop2_a4">1.40</length> <angle atomRefs3="prop2_a1 prop2_a2 prop2_a4">111</angle> <torsion atomRefs4="prop2_a1 prop2_a4 prop2_a2 prop2_a3">120</torsion> <length atomRefs2="prop3_a1 prop3_a2">1.54</length> <length atomRefs2="prop3_a2 prop3_a3">1.54</length> <angle atomRefs3="prop3_a4 prop3_a2 prop3_a3">111</angle> <length atomRefs2="prop3_a2 prop3_a4">1.40</length> <angle atomRefs3="prop3_a1 prop3_a2 prop3_a4">111</angle> <torsion atomRefs4="prop3_a1 prop3_a4 prop3_a2 prop3_a3">120</torsion> <angle atomRefs3="prop1_a2 prop1_a4 prop2_a1">105</angle> <length atomRefs2="prop1_a4 prop2_a1">1.40</length> <angle atomRefs3="prop1_a4 prop2_a1 prop2_a2">105</angle> <torsion atomRefs4="prop1_a1 prop1_a2 prop1_a4 prop2_a1">140</torsion> <torsion atomRefs4="prop1_a2 prop1_a4 prop2_a1 prop2_a2">140</torsion> <torsion atomRefs4="prop1_a4 prop2_a1 prop2_a2 prop2_a4">-140</torsion> <angle atomRefs3="prop2_a2 prop2_a4 prop3_a1">105</angle> <length atomRefs2="prop2_a4 prop3_a1">1.40</length> <angle atomRefs3="prop2_a4 prop3_a1 prop3_a2">105</angle> <torsion atomRefs4="prop2_a1 prop2_a2 prop2_a4 prop3_a1">160</torsion> <torsion atomRefs4="prop2_a2 prop2_a4 prop3_a1 prop3_a2">160</torsion> <torsion atomRefs4="prop2_a4 prop3_a1 prop3_a2 prop3_a4">-140</torsion> <length atomRefs2="oh1_a1 prop1_a1">1.40</length> <angle atomRefs3="oh1_a1 prop1_a1 prop1_a2">105</angle> <torsion atomRefs4="oh1_a1 prop1_a1 prop1_a2 prop1_a4">90</torsion> <length atomRefs2="prop3_a4 h1_a1">1.10</length> <angle atomRefs3="prop3_a2 prop3_a4 h1_a1">105</angle> <torsion atomRefs4="prop3_a1 prop3_a2 prop3_a4 h1_a1">60</torsion> </molecule> <?xml version="1.0" encoding="UTF-8"?> <molecule id="polypropylene_oxide" xmlns="http://www.xml-cml.org/schema"> <atomArray> <atom id="oh1_a1" elementType="O" hydrogenCount="1" x3="-0.36234666314352915" y3="8.280425799650689E-17" z3="-1.3522961568046956"/> <atom elementType="C" hydrogenCount="2" id="prop1_a1" x3="0.0" y3="0.0" z3="0.0"/> <atom elementType="C" hydrogenCount="1" id="prop1_a2" x3="1.54" y3="0.0" z3="0.0"/> <atom elementType="C" hydrogenCount="3" id="prop1_a3" x3="2.01333227342639" y3="-0.7728458503444812" z3="-1.245096723366631"/> <atom elementType="O" hydrogenCount="0" id="prop1_a4" x3="2.0417151293634204" y3="1.3070125970960824" z3="0.0"/> <atom elementType="C" hydrogenCount="2" id="prop2_a1" x3="3.1386822211644843" y3="1.274052197123535" z3="0.8692392142207841"/> <atom elementType="C" hydrogenCount="1" id="prop2_a2" x3="4.208305703378282" y3="2.152953042709841" z3="0.19467349472081943"/> <atom elementType="C" hydrogenCount="3" id="prop2_a3" x3="4.150612914170593" y3="3.5492019177748135" z3="0.8417906564104455"/> <atom elementType="O" hydrogenCount="0" id="prop2_a4" x3="5.481858874655647" y3="1.5881746973596997" z3="0.332831884089409"/> <atom elementType="C" hydrogenCount="2" id="prop3_a1" x3="6.253502886858807" y3="2.1842445229941654" z3="-0.6717905730551182"/> <atom elementType="C" hydrogenCount="1" id="prop3_a2" x3="7.713519087665947" y3="1.983162096944479" z3="-0.2251155778800384"/> <atom elementType="C" hydrogenCount="3" id="prop3_a3" x3="8.272956037007047" y3="0.7587153436974294" z3="-0.9730196146218394"/> <atom elementType="O" hydrogenCount="0" id="prop3_a4" x3="8.480236175229164" y3="3.1247733991391486" z3="-0.4875437439368979"/> <atom id="h1_a1" elementType="H" x3="7.999343539793325" y3="3.9292497918220683" z3="0.08826873143980848"/> </atomArray> <bondArray> <bond order="1" id="prop1_a1_prop1_a2" atomRefs2="prop1_a1 prop1_a2"/> <bond order="1" id="prop1_a2_prop1_a3" atomRefs2="prop1_a2 prop1_a3"/> <bond order="1" id="prop1_a2_prop1_a4" atomRefs2="prop1_a2 prop1_a4"/> <bond order="1" id="prop2_a1_prop2_a2" atomRefs2="prop2_a1 prop2_a2"/> <bond order="1" id="prop2_a2_prop2_a3" atomRefs2="prop2_a2 prop2_a3"/> <bond order="1" id="prop2_a2_prop2_a4" atomRefs2="prop2_a2 prop2_a4"/> <bond order="1" id="prop3_a1_prop3_a2" atomRefs2="prop3_a1 prop3_a2"/> <bond order="1" id="prop3_a2_prop3_a3" atomRefs2="prop3_a2 prop3_a3"/> <bond order="1" id="prop3_a2_prop3_a4" atomRefs2="prop3_a2 prop3_a4"/> <bond atomRefs2="prop1_a4 prop2_a1" id="prop1_r2_prop2_r1" order="1"/> <bond atomRefs2="prop2_a4 prop3_a1" id="prop2_r2_prop3_r1" order="1"/> <bond atomRefs2="oh1_a1 prop1_a1" id="oh1_r1_prop1_r1" order="1"/> <bond atomRefs2="prop3_a4 h1_a1" id="prop3_r2_h1_r1" order="1"/> </bondArray> <length atomRefs2="prop1_a1 prop1_a2">1.54</length> <length atomRefs2="prop1_a2 prop1_a3">1.54</length> <angle atomRefs3="prop1_a4 prop1_a2 prop1_a3">111</angle> <length atomRefs2="prop1_a2 prop1_a4">1.40</length> <angle atomRefs3="prop1_a1 prop1_a2 prop1_a4">111</angle> <torsion atomRefs4="prop1_a1 prop1_a4 prop1_a2 prop1_a3">120</torsion> <length atomRefs2="prop2_a1 prop2_a2">1.54</length> <length atomRefs2="prop2_a2 prop2_a3">1.54</length> <angle atomRefs3="prop2_a4 prop2_a2 prop2_a3">111</angle> <length atomRefs2="prop2_a2 prop2_a4">1.40</length> <angle atomRefs3="prop2_a1 prop2_a2 prop2_a4">111</angle> <torsion atomRefs4="prop2_a1 prop2_a4 prop2_a2 prop2_a3">120</torsion> <length atomRefs2="prop3_a1 prop3_a2">1.54</length> <length atomRefs2="prop3_a2 prop3_a3">1.54</length> <angle atomRefs3="prop3_a4 prop3_a2 prop3_a3">111</angle> <length atomRefs2="prop3_a2 prop3_a4">1.40</length> <angle atomRefs3="prop3_a1 prop3_a2 prop3_a4">111</angle> <torsion atomRefs4="prop3_a1 prop3_a4 prop3_a2 prop3_a3">120</torsion> <angle atomRefs3="prop1_a2 prop1_a4 prop2_a1">105</angle> <length atomRefs2="prop1_a4 prop2_a1">1.40</length> <angle atomRefs3="prop1_a4 prop2_a1 prop2_a2">105</angle> <torsion atomRefs4="prop1_a1 prop1_a2 prop1_a4 prop2_a1">140</torsion> <torsion atomRefs4="prop1_a2 prop1_a4 prop2_a1 prop2_a2">140</torsion> <torsion atomRefs4="prop1_a4 prop2_a1 prop2_a2 prop2_a4">-140</torsion> <angle atomRefs3="prop2_a2 prop2_a4 prop3_a1">105</angle> <length atomRefs2="prop2_a4 prop3_a1">1.40</length> <angle atomRefs3="prop2_a4 prop3_a1 prop3_a2">105</angle> <torsion atomRefs4="prop2_a1 prop2_a2 prop2_a4 prop3_a1">160</torsion> <torsion atomRefs4="prop2_a2 prop2_a4 prop3_a1 prop3_a2">160</torsion> <torsion atomRefs4="prop2_a4 prop3_a1 prop3_a2 prop3_a4">-140</torsion> <length atomRefs2="oh1_a1 prop1_a1">1.40</length> <angle atomRefs3="oh1_a1 prop1_a1 prop1_a2">105</angle> <torsion atomRefs4="oh1_a1 prop1_a1 prop1_a2 prop1_a4">90</torsion> <length atomRefs2="prop3_a4 h1_a1">1.10</length> <angle atomRefs3="prop3_a2 prop3_a4 h1_a1">105</angle> <torsion atomRefs4="prop3_a1 prop3_a2 prop3_a4 h1_a1">60</torsion> </molecule> <?xml version="1.0" encoding="UTF-8"?> <molecule id="polypropylene_oxide" xmlns="http://www.xml-cml.org/schema"> <atomArray> <atom id="oh1_a1" elementType="O" hydrogenCount="1" x3="-0.36234666314352915" y3="8.280425799650689E-17" z3="-1.3522961568046956"/> <atom elementType="C" hydrogenCount="2" id="prop1_a1" x3="0.0" y3="0.0" z3="0.0"/> <atom elementType="C" hydrogenCount="1" id="prop1_a2" x3="1.54" y3="0.0" z3="0.0"/> <atom elementType="C" hydrogenCount="3" id="prop1_a3" x3="2.01333227342639" y3="-0.7728458503444812" z3="-1.245096723366631"/> <atom elementType="O" hydrogenCount="0" id="prop1_a4" x3="2.0417151293634204" y3="1.3070125970960824" z3="0.0"/> <atom elementType="C" hydrogenCount="2" id="prop2_a1" x3="3.1386822211644843" y3="1.274052197123535" z3="0.8692392142207841"/> <atom elementType="C" hydrogenCount="1" id="prop2_a2" x3="4.208305703378282" y3="2.152953042709841" z3="0.19467349472081943"/> <atom elementType="C" hydrogenCount="3" id="prop2_a3" x3="4.150612914170593" y3="3.5492019177748135" z3="0.8417906564104455"/> <atom elementType="O" hydrogenCount="0" id="prop2_a4" x3="5.481858874655647" y3="1.5881746973596997" z3="0.332831884089409"/> <atom elementType="C" hydrogenCount="2" id="prop3_a1" x3="6.253502886858807" y3="2.1842445229941654" z3="-0.6717905730551182"/> <atom elementType="C" hydrogenCount="1" id="prop3_a2" x3="7.713519087665947" y3="1.983162096944479" z3="-0.2251155778800384"/> <atom elementType="C" hydrogenCount="3" id="prop3_a3" x3="8.272956037007047" y3="0.7587153436974294" z3="-0.9730196146218394"/> <atom elementType="O" hydrogenCount="0" id="prop3_a4" x3="8.480236175229164" y3="3.1247733991391486" z3="-0.4875437439368979"/> <atom id="h1_a1" elementType="H" x3="7.999343539793325" y3="3.9292497918220683" z3="0.08826873143980848"/> </atomArray> <bondArray> <bond order="1" id="prop1_a1_prop1_a2" atomRefs2="prop1_a1 prop1_a2"/> <bond order="1" id="prop1_a2_prop1_a3" atomRefs2="prop1_a2 prop1_a3"/> <bond order="1" id="prop1_a2_prop1_a4" atomRefs2="prop1_a2 prop1_a4"/> <bond order="1" id="prop2_a1_prop2_a2" atomRefs2="prop2_a1 prop2_a2"/> <bond order="1" id="prop2_a2_prop2_a3" atomRefs2="prop2_a2 prop2_a3"/> <bond order="1" id="prop2_a2_prop2_a4" atomRefs2="prop2_a2 prop2_a4"/> <bond order="1" id="prop3_a1_prop3_a2" atomRefs2="prop3_a1 prop3_a2"/> <bond order="1" id="prop3_a2_prop3_a3" atomRefs2="prop3_a2 prop3_a3"/> <bond order="1" id="prop3_a2_prop3_a4" atomRefs2="prop3_a2 prop3_a4"/> <bond atomRefs2="prop1_a4 prop2_a1" id="prop1_r2_prop2_r1" order="1"/> <bond atomRefs2="prop2_a4 prop3_a1" id="prop2_r2_prop3_r1" order="1"/> <bond atomRefs2="oh1_a1 prop1_a1" id="oh1_r1_prop1_r1" order="1"/> <bond atomRefs2="prop3_a4 h1_a1" id="prop3_r2_h1_r1" order="1"/> </bondArray> <length atomRefs2="prop1_a1 prop1_a2">1.54</length> <length atomRefs2="prop1_a2 prop1_a3">1.54</length> <angle atomRefs3="prop1_a4 prop1_a2 prop1_a3">111</angle> <length atomRefs2="prop1_a2 prop1_a4">1.40</length> <angle atomRefs3="prop1_a1 prop1_a2 prop1_a4">111</angle> <torsion atomRefs4="prop1_a1 prop1_a4 prop1_a2 prop1_a3">120</torsion> <length atomRefs2="prop2_a1 prop2_a2">1.54</length> <length atomRefs2="prop2_a2 prop2_a3">1.54</length> <angle atomRefs3="prop2_a4 prop2_a2 prop2_a3">111</angle> <length atomRefs2="prop2_a2 prop2_a4">1.40</length> <angle atomRefs3="prop2_a1 prop2_a2 prop2_a4">111</angle> <torsion atomRefs4="prop2_a1 prop2_a4 prop2_a2 prop2_a3">120</torsion> <length atomRefs2="prop3_a1 prop3_a2">1.54</length> <length atomRefs2="prop3_a2 prop3_a3">1.54</length> <angle atomRefs3="prop3_a4 prop3_a2 prop3_a3">111</angle> <length atomRefs2="prop3_a2 prop3_a4">1.40</length> <angle atomRefs3="prop3_a1 prop3_a2 prop3_a4">111</angle> <torsion atomRefs4="prop3_a1 prop3_a4 prop3_a2 prop3_a3">120</torsion> <angle atomRefs3="prop1_a2 prop1_a4 prop2_a1">105</angle> <length atomRefs2="prop1_a4 prop2_a1">1.40</length> <angle atomRefs3="prop1_a4 prop2_a1 prop2_a2">105</angle> <torsion atomRefs4="prop1_a1 prop1_a2 prop1_a4 prop2_a1">140</torsion> <torsion atomRefs4="prop1_a2 prop1_a4 prop2_a1 prop2_a2">140</torsion> <torsion atomRefs4="prop1_a4 prop2_a1 prop2_a2 prop2_a4">-140</torsion> <angle atomRefs3="prop2_a2 prop2_a4 prop3_a1">105</angle> <length atomRefs2="prop2_a4 prop3_a1">1.40</length> <angle atomRefs3="prop2_a4 prop3_a1 prop3_a2">105</angle> <torsion atomRefs4="prop2_a1 prop2_a2 prop2_a4 prop3_a1">160</torsion> <torsion atomRefs4="prop2_a2 prop2_a4 prop3_a1 prop3_a2">160</torsion> <torsion atomRefs4="prop2_a4 prop3_a1 prop3_a2 prop3_a4">-140</torsion> <length atomRefs2="oh1_a1 prop1_a1">1.40</length> <angle atomRefs3="oh1_a1 prop1_a1 prop1_a2">105</angle> <torsion atomRefs4="oh1_a1 prop1_a1 prop1_a2 prop1_a4">90</torsion> <length atomRefs2="prop3_a4 h1_a1">1.10</length> <angle atomRefs3="prop3_a2 prop3_a4 h1_a1">105</angle> <torsion atomRefs4="prop3_a1 prop3_a2 prop3_a4 h1_a1">60</torsion> </molecule> |