[Cdk-commits] CVS: cdk/data/cmltest ceph-ns.xml,NONE,1.1 nucleustest.xml,NONE,1.1

[Egon W. <eg...@us...>]

Update of /cvsroot/cdk/cdk/data/cmltest
In directory usw-pr-cvs1:/tmp/cvs-serv7074/data/cmltest

Added Files:
	ceph-ns.xml nucleustest.xml 
Log Message:
Added two more Jumbo3 test files.


--- NEW FILE: ceph-ns.xml ---
<?xml version="1.0"?>
<cml:molecule xmlns:cml="http://www.xml-cml.org/DTD/V1_0_1"  convention="SMILES" id="ceph">
  
  
  <cml:atomArray>
    <cml:atom id="a1">
            <cml:string builtin="elementType">C</cml:string>

          <cml:integer builtin="nonHydrogenCount">1</cml:integer>
      <cml:float builtin="x2">-15.00000000000001</cml:float>
      <cml:float builtin="y2">-25.980762113533153</cml:float>
</cml:atom>
    <cml:atom id="a2">
            <cml:string builtin="elementType">C</cml:string>

          <cml:integer builtin="nonHydrogenCount">1</cml:integer>
      <cml:float builtin="x2">-15.000000000000037</cml:float>
      <cml:float builtin="y2">-55.980762113533146</cml:float>
</cml:atom>
    <cml:atom id="a3">
            <cml:string builtin="elementType">N</cml:string>

          <cml:integer builtin="nonHydrogenCount">2</cml:integer>
      <cml:float builtin="x2">-36.21320343559648</cml:float>
      <cml:float builtin="y2">-77.19396554912956</cml:float>
</cml:atom>
    <cml:atom id="a4">
            <cml:string builtin="elementType">C</cml:string>

          <cml:integer builtin="nonHydrogenCount">0</cml:integer>
      <cml:float builtin="x2">14.999999999999957</cml:float>
      <cml:float builtin="y2">-55.98076211353317</cml:float>
</cml:atom>
    <cml:atom id="a5">
            <cml:string builtin="elementType">O</cml:string>

          <cml:integer builtin="nonHydrogenCount">0</cml:integer>
      <cml:float builtin="x2">36.21320343559636</cml:float>
      <cml:float builtin="y2">-77.19396554912962</cml:float>
</cml:atom>
    <cml:atom id="a6">
            <cml:string builtin="elementType">N</cml:string>

          <cml:integer builtin="nonHydrogenCount">0</cml:integer>
      <cml:float builtin="x2">14.999999999999984</cml:float>
      <cml:float builtin="y2">-25.980762113533174</cml:float>
</cml:atom>
    <cml:atom id="a7">
            <cml:string builtin="elementType">C</cml:string>

          <cml:integer builtin="nonHydrogenCount">0</cml:integer>
      <cml:float builtin="x2">30.000000000000004</cml:float>
      <cml:float builtin="y2">0.0</cml:float>
</cml:atom>
    <cml:atom id="a8">
            <cml:string builtin="elementType">C</cml:string>

          <cml:integer builtin="nonHydrogenCount">0</cml:integer>
      <cml:float builtin="x2">60.0</cml:float>
      <cml:float builtin="y2">-5.510728592200698E-15</cml:float>
</cml:atom>
    <cml:atom id="a9">
            <cml:string builtin="elementType">O</cml:string>

          <cml:integer builtin="nonHydrogenCount">0</cml:integer>
      <cml:float builtin="x2">120.25346323107017</cml:float>
      <cml:float builtin="y2">47.539367784203705</cml:float>
</cml:atom>
    <cml:atom id="a10">
            <cml:string builtin="elementType">O</cml:string>

          <cml:integer builtin="nonHydrogenCount">1</cml:integer>
      <cml:float builtin="x2">153.5867965644035</cml:float>
      <cml:float builtin="y2">19.539367784203705</cml:float>
</cml:atom>
    <cml:atom id="a11">
            <cml:string builtin="elementType">C</cml:string>

          <cml:integer builtin="nonHydrogenCount">0</cml:integer>
      <cml:float builtin="x2">15.000000000000005</cml:float>
      <cml:float builtin="y2">25.98076211353316</cml:float>
</cml:atom>
    <cml:atom id="a12">
            <cml:string builtin="elementType">C</cml:string>

          <cml:integer builtin="nonHydrogenCount">2</cml:integer>
      <cml:float builtin="x2">30.00000000000002</cml:float>
      <cml:float builtin="y2">51.96152422706631</cml:float>
</cml:atom>
    <cml:atom id="a13">
            <cml:string builtin="elementType">O</cml:string>

          <cml:integer builtin="nonHydrogenCount">1</cml:integer>
      <cml:float builtin="x2">53.933300224210775</cml:float>
      <cml:float builtin="y2">70.05011566967988</cml:float>
</cml:atom>
    <cml:atom id="a14">
            <cml:string builtin="elementType">C</cml:string>

          <cml:integer builtin="nonHydrogenCount">2</cml:integer>
      <cml:float builtin="x2">-14.999999999999993</cml:float>
      <cml:float builtin="y2">25.980762113533167</cml:float>
</cml:atom>
    <cml:atom id="a15">
            <cml:string builtin="elementType">S</cml:string>

          <cml:integer builtin="nonHydrogenCount">0</cml:integer>
      <cml:float builtin="x2">-30.0</cml:float>
      <cml:float builtin="y2">5.450175900867383E-15</cml:float>
</cml:atom>
  </cml:atomArray>
  <cml:bondArray>
    <cml:bond>
            <cml:string builtin="atomRef">a1</cml:string>

            <cml:string builtin="atomRef">a2</cml:string>

            <cml:string builtin="order">1</cml:string>

    </cml:bond>
    <cml:bond>
            <cml:string builtin="atomRef">a2</cml:string>

            <cml:string builtin="atomRef">a3</cml:string>

            <cml:string builtin="order">1</cml:string>

    </cml:bond>
    <cml:bond>
            <cml:string builtin="atomRef">a2</cml:string>

            <cml:string builtin="atomRef">a4</cml:string>

            <cml:string builtin="order">1</cml:string>

    </cml:bond>
    <cml:bond>
            <cml:string builtin="atomRef">a4</cml:string>

            <cml:string builtin="atomRef">a5</cml:string>

            <cml:string builtin="order">2</cml:string>

    </cml:bond>
    <cml:bond>
            <cml:string builtin="atomRef">a4</cml:string>

            <cml:string builtin="atomRef">a6</cml:string>

            <cml:string builtin="order">1</cml:string>

    </cml:bond>
    <cml:bond>
            <cml:string builtin="atomRef">a1</cml:string>

            <cml:string builtin="atomRef">a6</cml:string>

            <cml:string builtin="order">1</cml:string>

    </cml:bond>
    <cml:bond>
            <cml:string builtin="atomRef">a6</cml:string>

            <cml:string builtin="atomRef">a7</cml:string>

            <cml:string builtin="order">1</cml:string>

    </cml:bond>
    <cml:bond>
            <cml:string builtin="atomRef">a7</cml:string>

            <cml:string builtin="atomRef">a8</cml:string>

            <cml:string builtin="order">1</cml:string>

    </cml:bond>
    <cml:bond>
            <cml:string builtin="atomRef">a8</cml:string>

            <cml:string builtin="atomRef">a9</cml:string>

            <cml:string builtin="order">2</cml:string>

    </cml:bond>
    <cml:bond>
            <cml:string builtin="atomRef">a8</cml:string>

            <cml:string builtin="atomRef">a10</cml:string>

            <cml:string builtin="order">1</cml:string>

    </cml:bond>
    <cml:bond>
            <cml:string builtin="atomRef">a7</cml:string>

            <cml:string builtin="atomRef">a11</cml:string>

            <cml:string builtin="order">2</cml:string>

    </cml:bond>
    <cml:bond>
            <cml:string builtin="atomRef">a11</cml:string>

            <cml:string builtin="atomRef">a12</cml:string>

            <cml:string builtin="order">1</cml:string>

    </cml:bond>
    <cml:bond>
            <cml:string builtin="atomRef">a12</cml:string>

            <cml:string builtin="atomRef">a13</cml:string>

            <cml:string builtin="order">1</cml:string>

    </cml:bond>
    <cml:bond>
            <cml:string builtin="atomRef">a11</cml:string>

            <cml:string builtin="atomRef">a14</cml:string>

            <cml:string builtin="order">1</cml:string>

    </cml:bond>
    <cml:bond>
            <cml:string builtin="atomRef">a14</cml:string>

            <cml:string builtin="atomRef">a15</cml:string>

            <cml:string builtin="order">1</cml:string>

    </cml:bond>
    <cml:bond>
            <cml:string builtin="atomRef">a1</cml:string>

            <cml:string builtin="atomRef">a15</cml:string>

            <cml:string builtin="order">1</cml:string>

    </cml:bond>
  </cml:bondArray>
</cml:molecule>

--- NEW FILE: nucleustest.xml ---
<molecule xmlns="http://www.xml-cml.org" id="nucleustest" xmlns="http://www.xml-cml.org/dtd/cml1_0_1">
  <atomArray>
    <stringArray builtin="atomId">C1 S2 C3 C31 C32 C4 N5 C6 O61 C7 N8</stringArray>
    <stringArray builtin="elementType">C S C C C C N C O C N</stringArray>
  </atomArray>
  <bondArray>
    <stringArray builtin="atomRef">C1 S2 C3  C3  C3 C4 N5 N5 C6  C6 C7 C7</stringArray>
    <stringArray builtin="atomRef">S2 C3 C31 C32 C4 N5 C6 C1 O61 C7 N8 C1</stringArray>
    <stringArray builtin="order">  1  1  1   1   1  1  1  1  2   1  1  1 </stringArray>
  </bondArray>
</molecule>