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view CADDSuite/data/fragments/ACE.db @ 8:9ab6da6cd36c

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author marcel
date Fri, 02 Sep 2011 08:48:21 -0400
parents bac3c274238f
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<node>ACE
	<node>Names
		<node>ACE</node>
		<node>acetic acid</node>
	</node>
	<node>Atoms
		<node>C<value>C -0.710977 -1.12008 0.000774821</value></node>
		<node>CH3<value>C 0.0997794 -2.40762 0.00202052</value></node>
		<node>O<value>O -1.92224 -1.17518 0.00112378</value></node>
		<node>1HH3<value>H -0.167239 -2.98461 0.880642</value></node>
		<node>2HH3<value>H 1.1711 -2.24422 -0.00400307</value></node>
		<node>3HH3<value>H -0.176322 -2.99236 -0.868617</value></node>
		<node>OXT<value>O -0.0809243 0.0851695 -0.000720861</value></node>
	</node>
	<node>Bonds
		<node>1<value>C CH3 s</value></node>
		<node>2<value>C O d</value></node>
		<node>3<value>C OXT s</value></node>
		<node>4<value>CH3 1HH3 s</value></node>
		<node>5<value>CH3 2HH3 s</value></node>
		<node>6<value>CH3 3HH3 s</value></node>
	</node>
	<node>Connections
		<node>C-term
			<value>C N-term s 1.33 0.5
			</value>
		</node>
	</node>
	<node>Properties
	</node>
	<node>Variants
		<node>ACE-N
			<node>Delete
				<node>OXT</node>
			</node>
			<node>Properties
				<node>N_TERMINAL</node>
			</node>
		</node>
    <node>ACE-M
      <node>Properties
        <node>C_TERMINAL</node>
        <node>N_TERMINAL</node>
      </node>
    </node>
	</node>
</node>