C20H28NO
APtclcactv09241716232D 0   0.00000     0.00000
 
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   11.5263   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7942   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.3450    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   13.2583    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1523    0.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583    0.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583   -0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8554    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9893    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -1.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -1.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7287   -0.3701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3335   -1.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.3701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4631   -1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1451    1.3096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5941    0.4879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5941   -1.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1451   -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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
  1 24  1  0  0  0  0
  3 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
M  CHG  1  16   1
M  END
> <UNIQUE_SMILES>
CCCCCCCCC/C=C/C1=[NH+]C2=C(C=CC=C2)C(=C1)O

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

$$$$
