<?xml version="1.0"?> <!DOCTYPE list SYSTEM "cml.dtd" > <!--CML conversion of file water.pdb Produced by PDB2CML (c) Steve Zara 1999--> <list title="molecules" convention="PDB"> <list title="model"> <list title="header"> <string title="classification">Water</string> </list> <list title="compounds"> <string title="compound">Water</string> </list> <list title="authors"> <string title="author">Jesus M. Castagnetto</string> </list> <list title="sequence" id="1"> <list title="WAT" id="1"> <string builtin="residueType">HOH</string> <atom title="atom" id="1"> <string title="name">H</string> <coordinate3 builtin="xyz3">-1.125 0.651 0.000</coordinate3> <float builtin="occupancy">1.00</float> <float title="tempFactor">0.00</float> <string builtin="elementType"></string> <string builtin="formalCharge"></string> </atom> <atom title="atom" id="2"> <string title="name">O</string> <coordinate3 builtin="xyz3">-0.370 -0.651 0.000</coordinate3> <float builtin="occupancy">1.00</float> <float title="tempFactor">0.00</float> <string builtin="elementType"></string> <string builtin="formalCharge"></string> </atom> <atom title="atom" id="3"> <string title="name">H</string> <coordinate3 builtin="xyz3">1.130 -0.651 0.000</coordinate3> <float builtin="occupancy">1.00</float> <float title="tempFactor">0.00</float> <string builtin="elementType"></string> <string builtin="formalCharge"></string> </atom> </list> </list> <list title="connections"> <list title="connect" id="1">2</list> <list title="connect" id="2">1 3</list> <list title="connect" id="3">2</list> </list> </list> </list>