C8H13NO3
APtclcactv03241713282D 0   0.00000     0.00000
 
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    5.4921    1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -0.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.2306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3125   -0.9491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9511   -1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1121    2.7694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    3.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8721    2.7694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7042    1.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027    1.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4140    1.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0155    1.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231    0.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355   -2.0705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791   -1.2814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   -3.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665   -2.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
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 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  6 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
> <UNIQUE_SMILES>
CCCC(=O)N[C@@H]1CCOC1=O

> <USER_SUPPLIED_SMILES>
CCCC(=O)N[C@@H]1CCOC1=O

$$$$
