Mercurial > repos > marcel > caddsuite_linux_x86_64
comparison CADDSuite-1.0/data/fragments/Benzene-Skeleton.db @ 14:55c32b55c2c2
Uploaded Version 1.1
| author | marcel |
|---|---|
| date | Thu, 12 Jan 2012 11:00:43 -0500 |
| parents | |
| children |
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| 13:cce3667779c2 | 14:55c32b55c2c2 |
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| 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> |