C14H17NO
APtclcactv09241716232D 0   0.00000     0.00000
 
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    6.3301    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9561   -0.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8622    1.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    1.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8626    2.1126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    2.1126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    0.6627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.6627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    2.1126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.1126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.6627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.6627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.1746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.9477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.1007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490   -1.0170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979   -0.1952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    1.4706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9489    2.2923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
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  3 18  1  0  0  0  0
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  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <UNIQUE_SMILES>
CCCCCC1=NC2=C(C=CC=C2)C(=C1)O

> <USER_SUPPLIED_SMILES>
OC1=CC(CCCCC)=NC2=C1C=CC=C2

$$$$
