C16H19NO3
APtclcactv09241716232D 0   0.00000     0.00000
 
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    9.2321    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2321    1.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3660    1.7390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1260    1.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0321    1.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0321    0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1260   -0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -0.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -1.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5000    1.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6340    1.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3660    2.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1188    2.3937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5678    1.5719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5678   -0.0938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1188   -0.9156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100   -1.1639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1900    0.7760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100   -1.1639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1077   -0.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3923   -2.1036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0826   -1.7051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077   -0.8824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174   -1.2810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923   -2.9696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826   -2.5711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 19  1  0  0  0  0
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 19 20  2  0  0  0  0
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  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
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 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <UNIQUE_SMILES>
CCCCC/C=C/C1(O)C(=O)NC2=C(C=CC=C2)C1=O

> <USER_SUPPLIED_SMILES>
O=C(C1=C(N2)C=CC=C1)C(O)(/C=C/CCCCC)C2=O

$$$$
