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comparison CADDSuite-1.5/data/fragments/Pyrrole-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>Pyrrole-Skeleton
2 <node>Names
3 <node>Pyrrole-Skeleton</node>
4 </node>
5 <node>Atoms
6 <node>C1<value>C -0.028662 -0.037639 1.451927</value></node>
7 <node>N2<value>N -0.002221 -1.136686 0.619895</value></node>
8 <node>C3<value>C 0.0447 -0.76844 -0.708243</value></node>
9 <node>C4<value>C 0.046187 0.65781 -0.681334</value></node>
10 <node>C5<value>C -0.008647 1.094253 0.712146</value></node>
11 </node>
12 <node>Bonds
13 <node>1<value>C1 N2 s</value></node>
14 <node>2<value>N2 C3 d</value></node>
15 <node>3<value>C3 C4 s</value></node>
16 <node>4<value>C4 C5 d</value></node>
17 <node>5<value>C5 C1 s</value></node>
18 </node>
19 <node>Properties
20 </node>
21 </node>