Mercurial > repos > marcel > caddsuite_mac10_6

comparison CADDSuite-1.0.1/data/fragments/ACE.db @ 5:e30a41af9d2b

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author marcel
date Tue, 15 Nov 2011 10:53:16 -0500
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4:af446ca2d5c6 5:e30a41af9d2b
1 <node>ACE
2 <node>Names
3 <node>ACE</node>
4 <node>acetic acid</node>
5 </node>
6 <node>Atoms
7 <node>C<value>C -0.710977 -1.12008 0.000774821</value></node>
8 <node>CH3<value>C 0.0997794 -2.40762 0.00202052</value></node>
9 <node>O<value>O -1.92224 -1.17518 0.00112378</value></node>
10 <node>1HH3<value>H -0.167239 -2.98461 0.880642</value></node>
11 <node>2HH3<value>H 1.1711 -2.24422 -0.00400307</value></node>
12 <node>3HH3<value>H -0.176322 -2.99236 -0.868617</value></node>
13 <node>OXT<value>O -0.0809243 0.0851695 -0.000720861</value></node>
14 </node>
15 <node>Bonds
16 <node>1<value>C CH3 s</value></node>
17 <node>2<value>C O d</value></node>
18 <node>3<value>C OXT s</value></node>
19 <node>4<value>CH3 1HH3 s</value></node>
20 <node>5<value>CH3 2HH3 s</value></node>
21 <node>6<value>CH3 3HH3 s</value></node>
22 </node>
23 <node>Connections
24 <node>C-term
25 <value>C N-term s 1.33 0.5
26 </value>
27 </node>
28 </node>
29 <node>Properties
30 </node>
31 <node>Variants
32 <node>ACE-N
33 <node>Delete
34 <node>OXT</node>
35 </node>
36 <node>Properties
37 <node>N_TERMINAL</node>
38 </node>
39 </node>
40 <node>ACE-M
41 <node>Properties
42 <node>C_TERMINAL</node>
43 <node>N_TERMINAL</node>
44 </node>
45 </node>
46 </node>
47 </node>