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diff CADDSuite-1.0.1/data/fragments/ACE.db @ 23:389056b8864a

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Uploaded https://github.com/downloads/CADDSuite/main/CADDSuite_1.0.1_Linux_x86-64.tar.gz
author greg
date Mon, 14 Nov 2011 17:02:30 -0500
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite-1.0.1/data/fragments/ACE.db	Mon Nov 14 17:02:30 2011 -0500
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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>