Mercurial > repos > marcel > caddsuite_mac10_6
diff CADDSuite-1.6/data/fragments/NME.db @ 8:dbb480e39d95 draft
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author | marcel |
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date | Sat, 15 Dec 2012 13:15:46 -0500 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/CADDSuite-1.6/data/fragments/NME.db Sat Dec 15 13:15:46 2012 -0500 @@ -0,0 +1,46 @@ +<node>NME + <node>Names + <node>Methylamine</node> + </node> + <node>Atoms + <node>N<value>N 0.724 0.000 -0.079</value></node> + <node>CH3<value>C -0.742 0.000 0.011</value></node> + <node>1H<value>H 1.046 0.810 0.431</value></node> + <node>2H<value>H 1.046 -0.810 0.431</value></node> + <node>1HH3<value>H -1.139 -0.861 -0.527</value></node> + <node>2HH3<value>H -1.042 -0.056 1.057</value></node> + <node>3HH3<value>H -1.133 0.917 -0.431</value></node> + </node> + <node>Bonds + <node>1<value>N CH3 s</value></node> + <node>2<value>N 1H s</value></node> + <node>3<value>N 2H 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>N-term<value>N C-term s 1.33 0.5</value></node> + </node> + <node>Properties + </node> + <node>Variants + <node>NME-C + <node>Delete + <node>2H</node> + </node> + <node>Rename + <node>1H<value>H</value></node> + </node> + <node>Properties + <node>C_TERMINAL</node> + </node> + </node> + <node>NME-M + <node>Properties + <node>C_TERMINAL</node> + <node>N_TERMINAL</node> + </node> + </node> + </node> +</node>