mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
45 lines
1.2 KiB
Smarty
45 lines
1.2 KiB
Smarty
BioCAD format, all rights reserved
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Generated coords from CombiChem; Version 12.00-1
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NAME compound 2
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PROP 7 1
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12 12
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1 C 0 0.0000 -102.0 96.0 -4.0 3 6 2 7 U
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2 C 0 0.0000 -134.0 -42.0 6.0 3 1 3 8 U
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3 C 0 0.0000 -30.0 -138.0 8.0 3 2 4 9 U
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4 C 0 0.0000 104.0 -96.0 2.0 3 3 5 10 U
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5 C 0 0.0000 136.0 40.0 -8.0 3 4 6 11 U
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6 C 0 0.0000 32.0 136.0 -10.0 3 5 1 12 U
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7 H 0 0.0000 -178.0 164.0 -6.0 1 1 U
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8 H 0 0.0000 -232.0 -72.0 10.0 1 2 U
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9 H 0 0.0000 -54.0 -238.0 14.0 1 3 U
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10 H 0 0.0000 178.0 -166.0 4.0 1 4 U
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11 H 0 0.0000 232.0 70.0 -12.0 1 5 U
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12 H 0 0.0000 54.0 236.0 -16.0 1 6 U
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1 1.500 1 6 0 0
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2 1.500 2 1 0 0
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3 1.500 3 2 0 0
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4 1.500 4 3 0 0
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5 1.500 5 4 0 0
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6 1.500 6 5 0 0
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7 1.000 1 7 0 0
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8 1.000 2 8 0 0
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9 1.000 3 9 0 0
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10 1.000 4 10 0 0
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11 1.000 5 11 0 0
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12 1.000 6 12 0 0
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CONFS 1
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NAME conf 1
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-202.0 96.0 -4.0
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-234.0 -42.0 6.0
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-10.0 -138.0 8.0
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204.0 -96.0 2.0
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236.0 40.0 -8.0
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132.0 136.0 -10.0
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-278.0 164.0 -6.0
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-332.0 -72.0 10.0
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-154.0 -238.0 14.0
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278.0 -166.0 4.0
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332.0 70.0 -12.0
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14.0 236.0 -16.0
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