Mercurial > repos > marcel > caddsuite_linux_x86_64

comparison CADDSuite-1.0/data/fragments/NME.db @ 14:55c32b55c2c2

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
Uploaded Version 1.1
author marcel
date Thu, 12 Jan 2012 11:00:43 -0500
parents
children
comparison
equal deleted inserted replaced
13:cce3667779c2 14:55c32b55c2c2
1 <node>NME
2 <node>Names
3 <node>Methylamine</node>
4 </node>
5 <node>Atoms
6 <node>N<value>N 0.724 0.000 -0.079</value></node>
7 <node>CH3<value>C -0.742 0.000 0.011</value></node>
8 <node>1H<value>H 1.046 0.810 0.431</value></node>
9 <node>2H<value>H 1.046 -0.810 0.431</value></node>
10 <node>1HH3<value>H -1.139 -0.861 -0.527</value></node>
11 <node>2HH3<value>H -1.042 -0.056 1.057</value></node>
12 <node>3HH3<value>H -1.133 0.917 -0.431</value></node>
13 </node>
14 <node>Bonds
15 <node>1<value>N CH3 s</value></node>
16 <node>2<value>N 1H s</value></node>
17 <node>3<value>N 2H s</value></node>
18 <node>4<value>CH3 1HH3 s</value></node>
19 <node>5<value>CH3 2HH3 s</value></node>
20 <node>6<value>CH3 3HH3 s</value></node>
21 </node>
22 <node>Connections
23 <node>N-term<value>N C-term s 1.33 0.5</value></node>
24 </node>
25 <node>Properties
26 </node>
27 <node>Variants
28 <node>NME-C
29 <node>Delete
30 <node>2H</node>
31 </node>
32 <node>Rename
33 <node>1H<value>H</value></node>
34 </node>
35 <node>Properties
36 <node>C_TERMINAL</node>
37 </node>
38 </node>
39 <node>NME-M
40 <node>Properties
41 <node>C_TERMINAL</node>
42 <node>N_TERMINAL</node>
43 </node>
44 </node>
45 </node>
46 </node>