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annotate CADDSuite-1.5/data/fragments/ACE.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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1 <node>ACE
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2 <node>Names
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3 <node>ACE</node>
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4 <node>acetic acid</node>
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5 </node>
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6 <node>Atoms
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7 <node>C<value>C -0.710977 -1.12008 0.000774821</value></node>
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8 <node>CH3<value>C 0.0997794 -2.40762 0.00202052</value></node>
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9 <node>O<value>O -1.92224 -1.17518 0.00112378</value></node>
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10 <node>1HH3<value>H -0.167239 -2.98461 0.880642</value></node>
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11 <node>2HH3<value>H 1.1711 -2.24422 -0.00400307</value></node>
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12 <node>3HH3<value>H -0.176322 -2.99236 -0.868617</value></node>
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13 <node>OXT<value>O -0.0809243 0.0851695 -0.000720861</value></node>
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14 </node>
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15 <node>Bonds
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16 <node>1<value>C CH3 s</value></node>
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17 <node>2<value>C O d</value></node>
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18 <node>3<value>C OXT s</value></node>
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19 <node>4<value>CH3 1HH3 s</value></node>
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20 <node>5<value>CH3 2HH3 s</value></node>
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21 <node>6<value>CH3 3HH3 s</value></node>
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22 </node>
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23 <node>Connections
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24 <node>C-term
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25 <value>C N-term s 1.33 0.5
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26 </value>
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27 </node>
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28 </node>
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29 <node>Properties
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30 </node>
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31 <node>Variants
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32 <node>ACE-N
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33 <node>Delete
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34 <node>OXT</node>
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35 </node>
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36 <node>Properties
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37 <node>N_TERMINAL</node>
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38 </node>
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39 </node>
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40 <node>ACE-M
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41 <node>Properties
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42 <node>C_TERMINAL</node>
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43 <node>N_TERMINAL</node>
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44 </node>
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45 </node>
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46 </node>
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47 </node>