Mercurial > repos > marcel > caddsuite_mac10_6

annotate CADDSuite/data/fragments/Indole-Skeleton.db @ 3:bb26168c5715

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Uploaded
author marcel
date Tue, 12 Jul 2011 10:53:07 -0400
parents 8ce0411aaeb3
children
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8ce0411aaeb3 Uploaded CADDSuite version 0.94
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1 <node>Indole-Skeleton
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2 <node>Names
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3 <node>Indole-Skeleton</node>
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4 </node>
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5 <node>Atoms
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6 <node>C1<value>C 0.098272 0.968184 -2.108448</value></node>
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7 <node>N2<value>N 0.106846 2.054217 -1.259124</value></node>
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8 <node>C3<value>C 0.08464 1.665738 0.063892</value></node>
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9 <node>C4<value>C 0.060104 0.240281 0.014949</value></node>
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10 <node>C5<value>C 0.062069 -0.174574 -1.386187</value></node>
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11 <node>C6<value>C 0.084854 2.377612 1.27264</value></node>
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12 <node>C7<value>C 0.060305 1.667968 2.483589</value></node>
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13 <node>C8<value>C 0.039354 0.262233 2.470668</value></node>
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14 <node>C9<value>C 0.039595 -0.441663 1.251419</value></node>
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15 </node>
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16 <node>Bonds
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17 <node>1<value>C1 N2 s</value></node>
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18 <node>2<value>N2 C3 s</value></node>
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19 <node>3<value>C3 C4 d</value></node>
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20 <node>4<value>C4 C5 s</value></node>
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21 <node>5<value>C5 C1 d</value></node>
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22 <node>6<value>C3 C6 s</value></node>
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23 <node>7<value>C6 C7 d</value></node>
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24 <node>8<value>C7 C8 s</value></node>
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25 <node>9<value>C8 C9 d</value></node>
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26 <node>10<value>C9 C4 s</value></node>
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27 </node>
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28 <node>Properties
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29 </node>
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30 </node>