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springgraph-sample-MoleculeViewer-cmlfiles-kainate.xml



  <molecule convention="MDLMol" id="kainate" title="KAINATE">
    <date day="23" month="11" year="1995">
    </date>
    <atomArray>
      <atom id="a1">
        <string builtin="elementType">C</string>
        <float builtin="x2">0.122</float>
        <float builtin="y2">-0.9535</float>
      </atom>
      <atom id="a2">
        <string builtin="elementType">C</string>
        <float builtin="x2">1.331</float>
        <float builtin="y2">-1.7353</float>
      </atom>
      <atom id="a3">
        <string builtin="elementType">C</string>
        <float builtin="x2">-1.0793</float>
        <float builtin="y2">-1.7353</float>
      </atom>
      <atom id="a4">
        <string builtin="elementType">C</string>
        <float builtin="x2">0.122</float>
        <float builtin="y2">0.7208</float>
      </atom>
      <atom id="a5">
        <string builtin="elementType">C</string>
        <float builtin="x2">1.331</float>
        <float builtin="y2">-3.299</float>
      </atom>
      <atom id="a6">
        <string builtin="elementType">C</string>
        <float builtin="x2">2.5362</float>
        <float builtin="y2">-0.9535</float>
      </atom>
      <atom id="a7">
        <string builtin="elementType">N</string>
        <float builtin="x2">-1.0793</float>
        <float builtin="y2">-3.299</float>
      </atom>
      <atom id="a8">
        <string builtin="elementType">C</string>
        <float builtin="x2">-2.2845</float>
        <float builtin="y2">-0.9535</float>
      </atom>
      <atom id="a9">
        <string builtin="elementType">C</string>
        <float builtin="x2">1.106</float>
        <float builtin="y2">2.0595</float>
      </atom>
      <atom id="a10">
        <string builtin="elementType">C</string>
        <float builtin="x2">2.5362</float>
        <float builtin="y2">0.7208</float>
      </atom>
      <atom id="a11">
        <string builtin="elementType">C</string>
        <float builtin="x2">3.7452</float>
        <float builtin="y2">-1.7353</float>
      </atom>
      <atom id="a12">
        <string builtin="elementType">O</string>
        <float builtin="x2">-2.2845</float>
        <float builtin="y2">0.7208</float>
      </atom>
      <atom id="a13">
        <string builtin="elementType">O</string>
        <float builtin="x2">-3.5393</float>
        <float builtin="y2">-1.7353</float>
      </atom>
      <atom id="a14">
        <string builtin="elementType">O</string>
        <float builtin="x2">0.122</float>
        <float builtin="y2">3.4058</float>
      </atom>
      <atom id="a15">
        <string builtin="elementType">O</string>
        <float builtin="x2">2.3112</float>
        <float builtin="y2">2.0595</float>
      </atom>
    </atomArray>
    <bondArray>
      <bond id="b1">
        <string builtin="atomRef">a1</string>
        <string builtin="atomRef">a2</string>
        <string builtin="order">1</string>
      </bond>
      <bond id="b2">
        <string builtin="atomRef">a1</string>
        <string builtin="atomRef">a3</string>
        <string builtin="order">1</string>
      </bond>
      <bond id="b3">
        <string builtin="atomRef">a1</string>
        <string builtin="atomRef">a4</string>
        <string builtin="order">1</string>
        <string builtin="stereo">H</string>
      </bond>
      <bond id="b4">
        <string builtin="atomRef">a2</string>
        <string builtin="atomRef">a5</string>
        <string builtin="order">1</string>
      </bond>
      <bond id="b5">
        <string builtin="atomRef">a2</string>
        <string builtin="atomRef">a6</string>
        <string builtin="order">1</string>
        <string builtin="stereo">H</string>
      </bond>
      <bond id="b6">
        <string builtin="atomRef">a3</string>
        <string builtin="atomRef">a7</string>
        <string builtin="order">1</string>
      </bond>
      <bond id="b7">
        <string builtin="atomRef">a3</string>
        <string builtin="atomRef">a8</string>
        <string builtin="order">1</string>
        <string builtin="stereo">W</string>
      </bond>
      <bond id="b8">
        <string builtin="atomRef">a4</string>
        <string builtin="atomRef">a9</string>
        <string builtin="order">1</string>
      </bond>
      <bond id="b9">
        <string builtin="atomRef">a6</string>
        <string builtin="atomRef">a10</string>
        <string builtin="order">1</string>
      </bond>
      <bond id="b10">
        <string builtin="atomRef">a6</string>
        <string builtin="atomRef">a11</string>
        <string builtin="order">2</string>
      </bond>
      <bond id="b11">
        <string builtin="atomRef">a8</string>
        <string builtin="atomRef">a12</string>
        <string builtin="order">1</string>
      </bond>
      <bond id="b12">
        <string builtin="atomRef">a8</string>
        <string builtin="atomRef">a13</string>
        <string builtin="order">2</string>
      </bond>
      <bond id="b13">
        <string builtin="atomRef">a9</string>
        <string builtin="atomRef">a14</string>
        <string builtin="order">1</string>
      </bond>
      <bond id="b14">
        <string builtin="atomRef">a9</string>
        <string builtin="atomRef">a15</string>
        <string builtin="order">2</string>
      </bond>
      <bond id="b15">
        <string builtin="atomRef">a5</string>
        <string builtin="atomRef">a7</string>
        <string builtin="order">1</string>
      </bond>
    </bondArray>
  </molecule>
  


(C) Æliens 20/2/2008

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