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Extensible Markup Language  |  2004-03-24  |  2.2 KB  |  52 lines
  1. <?xml version="1.0"?>
  2. <!DOCTYPE list SYSTEM "cml.dtd" >
  3. <!--CML conversion of file water.pdb
  4. Produced by PDB2CML (c) Steve Zara 1999-->
  5. <list title="molecules" convention="PDB">
  6.     <list title="model">
  7.         <list title="header">
  8.             <string title="classification">Water</string>
  9.         </list>
  10.         <list title="compounds">
  11.             <string title="compound">Water</string>
  12.         </list>
  13.         <list title="authors">
  14.             <string title="author">Jesus M. Castagnetto</string>
  15.         </list>
  16.         <list title="sequence" id="1">
  17.             <list title="WAT" id="1">
  18.                 <string builtin="residueType">HOH</string>
  19.                 <atom title="atom" id="1">
  20.                     <string title="name">H</string>
  21.                     <coordinate3 builtin="xyz3">-1.125 0.651 0.000</coordinate3>
  22.                     <float builtin="occupancy">1.00</float>
  23.                     <float title="tempFactor">0.00</float>
  24.                     <string builtin="elementType"></string>
  25.                     <string builtin="formalCharge"></string>
  26.                 </atom>
  27.                 <atom title="atom" id="2">
  28.                     <string title="name">O</string>
  29.                     <coordinate3 builtin="xyz3">-0.370 -0.651 0.000</coordinate3>
  30.                     <float builtin="occupancy">1.00</float>
  31.                     <float title="tempFactor">0.00</float>
  32.                     <string builtin="elementType"></string>
  33.                     <string builtin="formalCharge"></string>
  34.                 </atom>
  35.                 <atom title="atom" id="3">
  36.                     <string title="name">H</string>
  37.                     <coordinate3 builtin="xyz3">1.130 -0.651 0.000</coordinate3>
  38.                     <float builtin="occupancy">1.00</float>
  39.                     <float title="tempFactor">0.00</float>
  40.                     <string builtin="elementType"></string>
  41.                     <string builtin="formalCharge"></string>
  42.                 </atom>
  43.             </list>
  44.         </list>
  45.         <list title="connections">
  46.             <list title="connect" id="1">2</list>
  47.             <list title="connect" id="2">1 3</list>
  48.             <list title="connect" id="3">2</list>
  49.         </list>
  50.     </list>
  51. </list>
  52.