[Cml-cvs] jumbo53/src/org/xmlcml/cml/tools/test/examples/molecules/geom1 acetyl.xml, 1.1, 1.2

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

Update of /cvsroot/cml/jumbo53/src/org/xmlcml/cml/tools/test/examples/molecules/geom1
In directory sc8-pr-cvs4.sourceforge.net:/tmp/cvs-serv31396/src/org/xmlcml/cml/tools/test/examples/molecules/geom1

Modified Files:
	acetyl.xml 
Log Message:
latest examples

Index: acetyl.xml
===================================================================
RCS file: /cvsroot/cml/jumbo53/src/org/xmlcml/cml/tools/test/examples/molecules/geom1/acetyl.xml,v
retrieving revision 1.1
retrieving revision 1.2
diff -C2 -d -r1.1 -r1.2
*** acetyl.xml	11 Nov 2006 22:42:05 -0000	1.1
--- acetyl.xml	13 Dec 2006 22:39:38 -0000	1.2
***************
*** 3,7 ****
      <atom id="r1"  elementType="R" x3="6.393952073348176" y3="7.481432789999999"  z3="1.3355287286108608" xFract="0.853" yFract="0.40329" zFract="0.08749" formalCharge="0" hydrogenCount="0"/>
      <atom id="a71" elementType="C" x3="7.470354790502688" y3="7.21912165"         z3="2.1153032017509776" xFract="0.9966" yFract="0.38915" zFract="0.12895" formalCharge="0" hydrogenCount="0"/>
!     <atom id="a72" elementType="O" x3="7.621770771606594" y3="6.2131009200000005" z3="2.7265105769419966" xFract="1.0168" yFract="0.33492" zFract="0.15894" formalCharge="0" hydrogenCount="0"/>
      <atom id="a73" elementType="C" x3="8.407334871591223" y3="8.375034459999998"  z3="2.09259931555679" xFract="1.1216" yFract="0.45146" zFract="0.13125" formalCharge="0" hydrogenCount="0"/>
      <atom id="a74" elementType="H" x3="9.290344900009062" y3="8.0103218"          z3="1.9961034580073869" xFract="1.2394" yFract="0.4318" zFract="0.1298" formalCharge="0" hydrogenCount="0"/>
--- 3,9 ----
      <atom id="r1"  elementType="R" x3="6.393952073348176" y3="7.481432789999999"  z3="1.3355287286108608" xFract="0.853" yFract="0.40329" zFract="0.08749" formalCharge="0" hydrogenCount="0"/>
      <atom id="a71" elementType="C" x3="7.470354790502688" y3="7.21912165"         z3="2.1153032017509776" xFract="0.9966" yFract="0.38915" zFract="0.12895" formalCharge="0" hydrogenCount="0"/>
!     <atom id="a72" elementType="O" x3="7.621770771606594" y3="6.2131009200000005" z3="2.7265105769419966" xFract="1.0168" yFract="0.33492" zFract="0.15894" formalCharge="0" hydrogenCount="0">
!       <label dictRef="cml:torsionEnd">r1</label>
!     </atom>
      <atom id="a73" elementType="C" x3="8.407334871591223" y3="8.375034459999998"  z3="2.09259931555679" xFract="1.1216" yFract="0.45146" zFract="0.13125" formalCharge="0" hydrogenCount="0"/>
      <atom id="a74" elementType="H" x3="9.290344900009062" y3="8.0103218"          z3="1.9961034580073869" xFract="1.2394" yFract="0.4318" zFract="0.1298" formalCharge="0" hydrogenCount="0"/>