Mercurial > repos > marcel > caddsuite_linux_x86_64

annotate CADDSuite-1.0/data/fragments/Pyrrole-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>Pyrrole-Skeleton
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2 <node>Names
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3 <node>Pyrrole-Skeleton</node>
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4 </node>
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5 <node>Atoms
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6 <node>C1<value>C -0.028662 -0.037639 1.451927</value></node>
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7 <node>N2<value>N -0.002221 -1.136686 0.619895</value></node>
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8 <node>C3<value>C 0.0447 -0.76844 -0.708243</value></node>
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9 <node>C4<value>C 0.046187 0.65781 -0.681334</value></node>
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10 <node>C5<value>C -0.008647 1.094253 0.712146</value></node>
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11 </node>
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12 <node>Bonds
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13 <node>1<value>C1 N2 s</value></node>
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14 <node>2<value>N2 C3 d</value></node>
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15 <node>3<value>C3 C4 s</value></node>
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16 <node>4<value>C4 C5 d</value></node>
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17 <node>5<value>C5 C1 s</value></node>
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18 </node>
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19 <node>Properties
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20 </node>
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21 </node>