Mercurial > repos > marcel > caddsuite_mac10_6
diff CADDSuite-1.6/data/fragments/ACE.db @ 10:eda78e0f5df6 draft default tip
Deleted selected files
author | marcel |
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date | Sun, 30 Nov 2014 03:46:08 -0500 |
parents | 488032d372e1 |
children |
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--- a/CADDSuite-1.6/data/fragments/ACE.db Sat Dec 15 13:16:40 2012 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,47 +0,0 @@ -<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>