Mercurial > repos > marcel > caddsuite_mac10_6

annotate CADDSuite/data/fragments/NME.db @ 0:8ce0411aaeb3

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Uploaded CADDSuite version 0.94
author marcel
date Sun, 26 Jun 2011 14:01:09 -0400
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1 <node>NME
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2 <node>Names
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3 <node>Methylamine</node>
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4 </node>
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5 <node>Atoms
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6 <node>N<value>N 0.724 0.000 -0.079</value></node>
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7 <node>CH3<value>C -0.742 0.000 0.011</value></node>
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8 <node>1H<value>H 1.046 0.810 0.431</value></node>
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9 <node>2H<value>H 1.046 -0.810 0.431</value></node>
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10 <node>1HH3<value>H -1.139 -0.861 -0.527</value></node>
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11 <node>2HH3<value>H -1.042 -0.056 1.057</value></node>
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12 <node>3HH3<value>H -1.133 0.917 -0.431</value></node>
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13 </node>
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14 <node>Bonds
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15 <node>1<value>N CH3 s</value></node>
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16 <node>2<value>N 1H s</value></node>
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17 <node>3<value>N 2H s</value></node>
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18 <node>4<value>CH3 1HH3 s</value></node>
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19 <node>5<value>CH3 2HH3 s</value></node>
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20 <node>6<value>CH3 3HH3 s</value></node>
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21 </node>
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22 <node>Connections
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23 <node>N-term<value>N C-term s 1.33 0.5</value></node>
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24 </node>
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25 <node>Properties
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26 </node>
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27 <node>Variants
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28 <node>NME-C
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29 <node>Delete
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30 <node>2H</node>
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31 </node>
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32 <node>Rename
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33 <node>1H<value>H</value></node>
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34 </node>
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35 <node>Properties
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36 <node>C_TERMINAL</node>
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37 </node>
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38 </node>
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39 <node>NME-M
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40 <node>Properties
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41 <node>C_TERMINAL</node>
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42 <node>N_TERMINAL</node>
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43 </node>
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44 </node>
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45 </node>
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46 </node>