[Cml-cvs] jumbo53 peo3cart.xml, 1.1.2.1, 1.1.2.2 peo3cart1.xml, NONE, 1.1.2.1 JniInchi.dll, 1.1.2.1, NONE libinchi.dll, 1.1.2.1, NONE

[Peter Murray-R. <pe...@us...>]

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>
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        <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>
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        <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>
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        <torsion atomRefs4="prop2_a4 prop3_a1 prop3_a2 prop3_a4">-140</torsion>
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        <torsion atomRefs4="oh1_a1 prop1_a1 prop1_a2 prop1_a4">90</torsion>
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        <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"/>
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        </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"/>
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        </molecule>
<?xml version="1.0" encoding="UTF-8"?>
<molecule id="polypropylene_oxide" xmlns="http://www.xml-cml.org/schema">
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         <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>