Mercurial > repos > marcel > caddsuite_mac10_6
diff CADDSuite-1.5/data/fragments/Indole-Skeleton.db @ 7:bfab27640f5e draft
CADDSuite version 1.5
| author | Marcel Schumann <schumann.marcel@gmail.com> |
|---|---|
| date | Tue, 24 Jul 2012 11:13:59 -0400 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/CADDSuite-1.5/data/fragments/Indole-Skeleton.db Tue Jul 24 11:13:59 2012 -0400 @@ -0,0 +1,30 @@ +<node>Indole-Skeleton + <node>Names + <node>Indole-Skeleton</node> + </node> + <node>Atoms + <node>C1<value>C 0.098272 0.968184 -2.108448</value></node> + <node>N2<value>N 0.106846 2.054217 -1.259124</value></node> + <node>C3<value>C 0.08464 1.665738 0.063892</value></node> + <node>C4<value>C 0.060104 0.240281 0.014949</value></node> + <node>C5<value>C 0.062069 -0.174574 -1.386187</value></node> + <node>C6<value>C 0.084854 2.377612 1.27264</value></node> + <node>C7<value>C 0.060305 1.667968 2.483589</value></node> + <node>C8<value>C 0.039354 0.262233 2.470668</value></node> + <node>C9<value>C 0.039595 -0.441663 1.251419</value></node> + </node> + <node>Bonds + <node>1<value>C1 N2 s</value></node> + <node>2<value>N2 C3 s</value></node> + <node>3<value>C3 C4 d</value></node> + <node>4<value>C4 C5 s</value></node> + <node>5<value>C5 C1 d</value></node> + <node>6<value>C3 C6 s</value></node> + <node>7<value>C6 C7 d</value></node> + <node>8<value>C7 C8 s</value></node> + <node>9<value>C8 C9 d</value></node> + <node>10<value>C9 C4 s</value></node> + </node> + <node>Properties + </node> +</node>