Mercurial > repos > marcel > caddsuite_linux_x86_64

annotate CADDSuite-1.0/data/fragments/Benzene-Skeleton.db @ 14:55c32b55c2c2

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Uploaded Version 1.1
author marcel
date Thu, 12 Jan 2012 11:00:43 -0500
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1 <node>Benzene-Skeleton
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2 <node>Names
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3 <node>Benzene-Skeleton</node>
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4 </node>
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5 <node>Atoms
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6 <node>C1<value>C 0.066248 -1.287634 0.144514</value></node>
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7 <node>C2<value>C 0.057081 -0.613884 1.337852</value></node>
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8 <node>C3<value>C 0.045766 0.796088 1.307799</value></node>
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9 <node>C4<value>C 0.054862 1.462219 0.071058</value></node>
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10 <node>C5<value>C 0.073086 0.728404 -1.129738</value></node>
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11 <node>C6<value>C 0.091744 -0.671622 -1.107443</value></node>
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12 </node>
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13 <node>Bonds
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14 <node>1<value>C1 C2 s</value></node>
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15 <node>2<value>C2 C3 d</value></node>
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16 <node>3<value>C3 C4 s</value></node>
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17 <node>4<value>C4 C5 d</value></node>
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18 <node>5<value>C5 C6 s</value></node>
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19 <node>6<value>C6 C1 d</value></node>
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20 </node>
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21 <node>Properties
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22 </node>
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23 </node>