C17H22NO
APtclcactv09241716232D 0   0.00000     0.00000
 
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    6.3301   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7942   -1.3450    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   10.6603   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5542    0.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3913    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0656   -0.3701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2646   -1.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5470    1.3096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9960    0.4879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9960   -1.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5470   -1.9996    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
  4  5  1  0  0  0  0
  5  6  2  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
  1 21  1  0  0  0  0
  3 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  CHG  1  13   1
M  END
> <UNIQUE_SMILES>
CCCCCC/C=C/C1=[NH+]C2=C(C=CC=C2)C(=C1)O

> <USER_SUPPLIED_SMILES>
OC1=CC(/C=C/CCCCCC)=[N+]([H])C2=C1C=CC=C2

$$$$
