C21H30NO
APtclcactv09241716232D 0   0.00000     0.00000
 
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    2.0000   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3957   -1.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0111    1.3096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4601    0.4879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0111   -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
 15 16  1  0  0  0  0
  4 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
  1 25  1  0  0  0  0
  3 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
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 12 40  1  0  0  0  0
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 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
M  CHG  1  17   1
M  END
> <UNIQUE_SMILES>
CCCCCCCCCC/C=C/C1=[NH+]C2=C(C=CC=C2)C(=C1)O

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

$$$$
