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comparison CADDSuite-1.5/data/fragments/Indole-Skeleton.db @ 15:ac342506cd4e draft

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CADDSuite version 1.5
author Marcel Schumann <schumann.marcel@gmail.com>
date Tue, 24 Jul 2012 11:08:49 -0400
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14:55c32b55c2c2 15:ac342506cd4e
1 <node>Indole-Skeleton
2 <node>Names
3 <node>Indole-Skeleton</node>
4 </node>
5 <node>Atoms
6 <node>C1<value>C 0.098272 0.968184 -2.108448</value></node>
7 <node>N2<value>N 0.106846 2.054217 -1.259124</value></node>
8 <node>C3<value>C 0.08464 1.665738 0.063892</value></node>
9 <node>C4<value>C 0.060104 0.240281 0.014949</value></node>
10 <node>C5<value>C 0.062069 -0.174574 -1.386187</value></node>
11 <node>C6<value>C 0.084854 2.377612 1.27264</value></node>
12 <node>C7<value>C 0.060305 1.667968 2.483589</value></node>
13 <node>C8<value>C 0.039354 0.262233 2.470668</value></node>
14 <node>C9<value>C 0.039595 -0.441663 1.251419</value></node>
15 </node>
16 <node>Bonds
17 <node>1<value>C1 N2 s</value></node>
18 <node>2<value>N2 C3 s</value></node>
19 <node>3<value>C3 C4 d</value></node>
20 <node>4<value>C4 C5 s</value></node>
21 <node>5<value>C5 C1 d</value></node>
22 <node>6<value>C3 C6 s</value></node>
23 <node>7<value>C6 C7 d</value></node>
24 <node>8<value>C7 C8 s</value></node>
25 <node>9<value>C8 C9 d</value></node>
26 <node>10<value>C9 C4 s</value></node>
27 </node>
28 <node>Properties
29 </node>
30 </node>