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comparison CADDSuite-1.5/data/fragments/Benzene-Skeleton.db @ 7:bfab27640f5e draft

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CADDSuite version 1.5
author Marcel Schumann <schumann.marcel@gmail.com>
date Tue, 24 Jul 2012 11:13:59 -0400
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6:decca54699e3 7:bfab27640f5e
1 <node>Benzene-Skeleton
2 <node>Names
3 <node>Benzene-Skeleton</node>
4 </node>
5 <node>Atoms
6 <node>C1<value>C 0.066248 -1.287634 0.144514</value></node>
7 <node>C2<value>C 0.057081 -0.613884 1.337852</value></node>
8 <node>C3<value>C 0.045766 0.796088 1.307799</value></node>
9 <node>C4<value>C 0.054862 1.462219 0.071058</value></node>
10 <node>C5<value>C 0.073086 0.728404 -1.129738</value></node>
11 <node>C6<value>C 0.091744 -0.671622 -1.107443</value></node>
12 </node>
13 <node>Bonds
14 <node>1<value>C1 C2 s</value></node>
15 <node>2<value>C2 C3 d</value></node>
16 <node>3<value>C3 C4 s</value></node>
17 <node>4<value>C4 C5 d</value></node>
18 <node>5<value>C5 C6 s</value></node>
19 <node>6<value>C6 C1 d</value></node>
20 </node>
21 <node>Properties
22 </node>
23 </node>