acetsali
  -OEChem-10202514373D

 21 21  0     0  0  0  0  0  0999 V2000
    0.7974    1.1387    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    0.4705    1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4377    0.6680   -1.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9658   -2.0082   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7864   -3.3033   -0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373   -2.1225   -2.8944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4532   -0.8798   -0.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8066    0.0649   -3.4979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764   -2.2528   -0.2150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168    2.0260    0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400    0.8375    2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7744   -1.1846    2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7645   -3.2032    0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2920   -4.1674    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0511   -0.2445   -4.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
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  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
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  1 14  1  0  0  0  0
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  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
$$$$
acetsali
  -OEChem-10202514373D

 21 21  0     0  0  0  0  0  0999 V2000
    0.7974    1.1387    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    0.4705    1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8023   -4.6864   -0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3614   -3.5388   -0.2586 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5764   -2.2528   -0.2150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168    2.0260    0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400    0.8375    2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7744   -1.1846    2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3306   -5.5109   -0.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0104   -0.9698   -4.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  4  2  0  0  0  0
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  1 14  1  0  0  0  0
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  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
$$$$
acetsali
  -OEChem-10202514373D

 21 21  0     0  0  0  0  0  0999 V2000
    0.7974    1.1387    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    0.4705    1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7628   -1.5464   -2.8749 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5764   -2.2528   -0.2150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168    2.0260    0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7744   -1.1846    2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2821   -3.4226   -0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3531   -3.5733    1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0502   -4.3438    0.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104   -0.9698   -4.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
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  6 13  1  0  0  0  0
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  1 14  1  0  0  0  0
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  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
$$$$
acetsali
  -OEChem-10202514373D

 21 21  0     0  0  0  0  0  0999 V2000
    0.7974    1.1387    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    0.4705    1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9493   -4.6356    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373   -2.1225   -2.8944 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0786   -3.4412    0.9074 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5764   -2.2528   -0.2150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168    2.0260    0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7744   -1.1846    2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0511   -0.2445   -4.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
$$$$
acetsali
  -OEChem-10202514373D

 21 21  0     0  0  0  0  0  0999 V2000
    0.7974    1.1387    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    0.4705    1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7370   -3.0670   -1.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261   -0.6021   -3.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5764   -2.2528   -0.2150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168    2.0260    0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7840    1.1982   -2.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7744   -1.1846    2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2594   -4.0550   -1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0557   -2.1597   -3.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
$$$$
acetsali
  -OEChem-10202514373D

 21 21  0     0  0  0  0  0  0999 V2000
    0.7974    1.1387    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    0.4705    1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5764   -2.2528   -0.2150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168    2.0260    0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7744   -1.1846    2.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1372   -0.7093   -3.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
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  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
$$$$
acetsali
  -OEChem-10202514373D

 21 21  0     0  0  0  0  0  0999 V2000
    0.7974    1.1387    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    0.4705    1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
$$$$
acetsali
  -OEChem-10202514373D

 21 21  0     0  0  0  0  0  0999 V2000
    0.7974    1.1387    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    0.4705    1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
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  1 14  1  0  0  0  0
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  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
$$$$
acetsali
  -OEChem-10202514373D

 21 21  0     0  0  0  0  0  0999 V2000
    0.7974    1.1387    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    0.4705    1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
$$$$
acetsali
  -OEChem-10202514373D

 21 21  0     0  0  0  0  0  0999 V2000
    0.7974    1.1387    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    0.4705    1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
$$$$
acetsali
  -OEChem-10202514373D

 21 21  0     0  0  0  0  0  0999 V2000
    0.7974    1.1387    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    0.4705    1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 12 21  1  0  0  0  0
M  END
$$$$
acetsali
  -OEChem-10202514373D

 21 21  0     0  0  0  0  0  0999 V2000
    0.7974    1.1387    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  9 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
$$$$
acetsali
  -OEChem-10202514373D

 21 21  0     0  0  0  0  0  0999 V2000
    0.7974    1.1387    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8750   -1.0582   -3.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5764   -2.2528   -0.2150 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1315   -1.5849   -4.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
$$$$
acetsali
  -OEChem-10202514373D

 21 21  0     0  0  0  0  0  0999 V2000
    0.7974    1.1387    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    0.4705    1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0104   -0.9698   -4.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
$$$$
acetsali
  -OEChem-10202514373D

 21 21  0     0  0  0  0  0  0999 V2000
    0.7974    1.1387    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    0.4705    1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
$$$$
acetsali
  -OEChem-10202514373D

 21 21  0     0  0  0  0  0  0999 V2000
    0.7974    1.1387    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    0.4705    1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  9 19  1  0  0  0  0
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 12 21  1  0  0  0  0
M  END
$$$$
acetsali
  -OEChem-10202514373D

 21 21  0     0  0  0  0  0  0999 V2000
    0.7974    1.1387    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 12 21  1  0  0  0  0
M  END
$$$$
acetsali
  -OEChem-10202514373D

 21 21  0     0  0  0  0  0  0999 V2000
    0.7974    1.1387    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  9 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
$$$$
acetsali
  -OEChem-10202514373D

 21 21  0     0  0  0  0  0  0999 V2000
    0.7974    1.1387    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5764   -2.2528   -0.2150 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7423    3.4254   -4.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333    2.2953   -4.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591    4.6045   -4.3229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3968    2.0609   -3.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180    3.6255   -5.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398    3.1914   -4.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590    1.3756   -5.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845    2.5506   -5.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412    0.0761   -3.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    1.2480   -3.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8307    5.3020   -4.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7423    3.4254   -4.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333    2.2953   -4.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8959    3.0673   -4.1129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3968    2.0609   -3.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3236    4.3403   -4.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0527    3.6114   -5.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590    1.3756   -5.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845    2.5506   -5.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412    0.0761   -3.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    1.2480   -3.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5157    3.8107   -4.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7423    3.4254   -4.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333    2.2953   -4.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0989    3.6426   -6.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3968    2.0609   -3.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486    3.1653   -4.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.3558   -4.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590    1.3756   -5.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845    2.5506   -5.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412    0.0761   -3.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    1.2480   -3.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7425    4.3689   -6.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1732   -1.5902   -5.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310   -0.1923   -5.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2582   -2.2056   -5.1249 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475   -0.2811   -3.8738 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4185   -1.5487   -6.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180   -2.2077   -5.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617    0.3028   -5.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8775    0.4093   -5.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789    1.5185   -3.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496    1.6198   -3.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582   -3.0937   -5.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896   -0.8774   -6.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539    0.1554   -5.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193   -2.1760   -5.7195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109    0.0566   -4.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7094   -0.8215   -7.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561   -0.7382   -5.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3206    1.1643   -5.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149   -0.0151   -5.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8034    2.0243   -3.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203    0.8525   -3.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0722   -2.8069   -6.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896   -0.8774   -6.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539    0.1554   -5.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2650   -0.6438   -5.8884 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109    0.0566   -4.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6370   -1.8856   -5.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7444   -0.8076   -7.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3206    1.1643   -5.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149   -0.0151   -5.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8034    2.0243   -3.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203    0.8525   -3.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7658   -1.3204   -6.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896   -0.8774   -6.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539    0.1554   -5.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6524   -0.7612   -7.5645 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109    0.0566   -4.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9547   -0.7065   -5.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209   -1.8927   -5.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3206    1.1643   -5.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149   -0.0151   -5.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8034    2.0243   -3.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203    0.8525   -3.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2013   -1.4343   -7.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205    4.1382   -5.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2896    2.6430   -4.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6184    4.6341   -4.9174 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665    2.3986   -3.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098    4.3527   -6.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018    4.6608   -4.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7001    2.2371   -5.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470    2.1262   -5.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344    0.5818   -3.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939    0.4807   -3.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5998    5.5888   -5.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5760   -1.5997   -5.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3940   -0.2023   -5.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030   -2.1790   -5.8727 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475   -0.2811   -3.8738 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162   -2.2304   -4.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1138   -1.5756   -6.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1634    0.4224   -5.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3597    0.2626   -4.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789    1.5185   -3.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496    1.6198   -3.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5469   -3.0678   -6.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551    4.1299   -5.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7481    2.6342   -4.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4762    4.6824   -4.7891 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665    2.3986   -3.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682    4.6074   -4.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8577    4.3500   -6.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769    2.1597   -5.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6965    2.1790   -5.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344    0.5818   -3.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939    0.4807   -3.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350    5.6357   -4.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887    1.0956   -6.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534    1.1298   -5.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102    2.1455   -5.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740    0.9814   -4.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981    0.1452   -5.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7612    1.2428   -7.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0532    2.0877   -5.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9060    0.3120   -5.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339    1.9594   -3.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096    0.2011   -3.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5515    2.0921   -6.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951   -2.2812   -4.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.9212   -4.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572   -2.1064   -5.9885 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475   -0.2811   -3.8738 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300   -2.7951   -5.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993   -2.8999   -4.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477   -1.0291   -3.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1320   -0.2846   -4.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789    1.5185   -3.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496    1.6198   -3.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945   -2.9934   -6.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951   -2.2812   -4.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.9212   -4.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5380   -3.0538   -3.8611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475   -0.2811   -3.8738 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101   -2.1745   -5.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2234   -2.8199   -4.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477   -1.0291   -3.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1320   -0.2846   -4.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789    1.5185   -3.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496    1.6198   -3.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3759   -3.9125   -4.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700    4.5048   -3.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498    3.0297   -3.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937    4.6453   -4.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665    2.3986   -3.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4963    5.0139   -3.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795    4.9811   -3.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7856    2.8951   -2.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4684    2.5427   -3.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344    0.5818   -3.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939    0.4807   -3.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3472    5.5975   -5.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8358    4.4129   -3.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230    3.3371   -3.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7797    4.2846   -2.4350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3968    2.0609   -3.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    5.4068   -3.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3711    4.3117   -4.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621    3.4149   -4.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234    3.4074   -2.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412    0.0761   -3.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    1.2480   -3.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4380    4.9859   -2.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700    4.5048   -3.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498    3.0297   -3.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339    5.0827   -2.8765 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665    2.3986   -3.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4141    4.6390   -4.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4777    5.0320   -3.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7856    2.8951   -2.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4684    2.5427   -3.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344    0.5818   -3.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939    0.4807   -3.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5527    6.0218   -3.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9595    1.5118   -6.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6281    1.5689   -5.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3462    0.1517   -6.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740    0.9814   -4.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8732    1.9590   -7.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7407    2.0257   -5.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085    2.6066   -5.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590    1.0117   -5.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339    1.9594   -3.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096    0.2011   -3.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980    0.1552   -6.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7414    1.4524   -4.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2328    1.3209   -4.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3412    0.2780   -4.3543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600    1.1361   -3.4424 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0847    2.3096   -4.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0695    1.5610   -5.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916    0.4523   -5.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7365    2.2235   -5.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107    0.1410   -3.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540    1.8995   -3.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3014    0.3982   -4.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5712   -2.1951   -4.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180   -1.2347   -4.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8677   -2.2647   -4.2277 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109    0.0566   -4.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349   -3.1983   -4.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6792   -1.8540   -5.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861   -1.1637   -4.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520   -1.5489   -2.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8034    2.0243   -3.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203    0.8525   -3.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3822   -2.8853   -4.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2388    3.1732   -5.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368    2.1602   -5.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931    3.4018   -7.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657    1.9515   -3.8447 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1308    4.1245   -5.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2640    2.8054   -5.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2162    2.5321   -5.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3459    1.1989   -5.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788    1.3619   -3.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418    0.0470   -3.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500    4.0517   -7.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7840    1.0203   -4.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778    0.8651   -4.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1329    2.3593   -4.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600    1.1361   -3.4424 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1310    0.8164   -5.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2912    0.3526   -4.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9837   -0.1582   -5.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7693    1.5687   -5.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107    0.1410   -3.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540    1.8995   -3.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0991    2.4200   -4.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    3.1293   -5.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333    2.2953   -4.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    3.3862   -6.7894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3968    2.0609   -3.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4603    4.0888   -4.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3166    2.6010   -5.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887    2.8269   -4.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342    1.3259   -5.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412    0.0761   -3.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    1.2480   -3.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269    3.9193   -7.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7494    1.2605   -5.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333    2.2953   -4.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0666    1.4788   -6.6048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3968    2.0609   -3.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3370    0.2521   -5.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737    1.3403   -4.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1793    2.2159   -5.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1406    3.3080   -4.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412    0.0761   -3.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    1.2480   -3.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7159    0.8013   -6.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2441   -0.5626   -5.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539    0.1554   -5.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4880   -0.4865   -7.1506 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109    0.0566   -4.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1752   -1.6182   -5.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886   -0.0983   -5.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8873   -0.3077   -5.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9914    1.2165   -5.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8034    2.0243   -3.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203    0.8525   -3.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3224   -0.9543   -7.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5415   -0.3038   -5.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2421   -0.3466   -4.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5095    0.4221   -4.2564 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740    0.9814   -4.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9229   -1.3161   -5.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4070    0.1996   -5.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801   -0.9006   -4.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879   -0.8044   -3.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339    1.9594   -3.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096    0.2011   -3.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3231    0.4281   -4.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8677   -0.0630   -4.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3940   -0.2023   -5.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124   -0.0106   -5.9643 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475   -0.2811   -3.8738 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2132   -0.9253   -4.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0615    0.8576   -4.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153   -1.1174   -5.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331    0.6626   -5.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789    1.5185   -3.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496    1.6198   -3.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5457    0.0782   -5.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8677   -0.0630   -4.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3940   -0.2023   -5.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2785   -1.1847   -3.9810 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475   -0.2811   -3.8738 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0437    0.8419   -4.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4754   -0.0348   -5.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153   -1.1174   -5.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331    0.6626   -5.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789    1.5185   -3.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496    1.6198   -3.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2218   -1.0610   -3.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622    2.3702   -5.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347    2.6841   -4.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9454    3.1544   -5.8886 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665    2.3986   -3.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0490    1.3145   -5.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2673    2.6116   -6.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4052    3.7438   -4.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0416    2.0716   -4.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344    0.5818   -3.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939    0.4807   -3.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916    2.9275   -6.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5415   -0.3038   -5.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2421   -0.3466   -4.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123    0.3397   -6.2523 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740    0.9814   -4.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2977    0.2673   -4.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9149   -1.3129   -5.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801   -0.9006   -4.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3879   -0.8044   -3.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339    1.9594   -3.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096    0.2011   -3.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1617    0.3482   -6.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8061    2.5217   -3.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011    2.4490   -3.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4214    1.5978   -2.4063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600    1.1361   -3.4424 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1709    3.5246   -3.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0989    2.2581   -4.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8041    3.1517   -3.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0125    2.6629   -2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107    0.1410   -3.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540    1.8995   -3.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3789    1.6725   -2.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8061    2.5217   -3.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011    2.4490   -3.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2445    3.8424   -3.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600    1.1361   -3.4424 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0836    2.2908   -4.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3158    1.8333   -2.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8041    3.1517   -3.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0125    2.6629   -2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107    0.1410   -3.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540    1.8995   -3.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2072    3.8502   -3.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0955    1.9215   -6.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    0.6717   -5.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075    2.9166   -6.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740    0.9814   -4.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9232    1.7088   -7.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1810    2.3211   -5.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970   -0.1099   -5.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5013    0.3014   -5.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339    1.9594   -3.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096    0.2011   -3.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7764    3.6973   -6.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0955    1.9215   -6.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    0.6717   -5.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8557    1.6057   -7.4883 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740    0.9814   -4.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    2.2911   -5.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8573    2.7064   -6.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970   -0.1099   -5.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5013    0.3014   -5.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339    1.9594   -3.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096    0.2011   -3.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5619    2.4255   -7.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668    0.6567   -6.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3940   -0.2023   -5.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6261    0.0518   -6.3440 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475   -0.2811   -3.8738 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1846    0.7330   -7.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5487    1.6579   -5.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3679    0.2427   -4.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5313   -1.2186   -5.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789    1.5185   -3.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496    1.6198   -3.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0818    0.6269   -6.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668    0.6567   -6.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3940   -0.2023   -5.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3874    0.7572   -7.2776 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475   -0.2811   -3.8738 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116    1.6649   -5.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3376    0.2134   -6.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3679    0.2427   -4.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5313   -1.2186   -5.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789    1.5185   -3.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496    1.6198   -3.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1284    1.3112   -7.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1175   -0.3676   -5.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -0.9212   -4.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377   -1.0268   -5.7993 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475   -0.2811   -3.8738 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4085   -0.5493   -6.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204    0.7050   -5.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3959   -1.9958   -4.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743   -0.7314   -3.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789    1.5185   -3.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496    1.6198   -3.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498   -0.6482   -6.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3910    1.9876   -5.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7481    2.6342   -4.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6194    2.5751   -5.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665    2.3986   -3.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739    2.1551   -6.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425    0.9131   -5.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055    2.1985   -5.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680    3.7164   -5.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344    0.5818   -3.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939    0.4807   -3.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3213    2.1383   -5.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6642    2.6792   -3.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011    2.4490   -3.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5648    2.5088   -5.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600    1.1361   -3.4424 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3877    1.9534   -3.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0216    3.6950   -3.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5732    3.1618   -3.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464    2.5370   -2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107    0.1410   -3.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540    1.8995   -3.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4515    2.6632   -5.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6976    2.7626   -4.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498    3.0297   -3.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9073    3.4159   -3.9172 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665    2.3986   -3.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3717    3.1593   -5.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9030    1.6914   -4.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4645    4.1036   -3.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9581    2.6231   -2.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344    0.5818   -3.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939    0.4807   -3.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5506    3.2232   -4.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3466   -0.6366   -4.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778    0.8651   -4.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2996   -1.1832   -4.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600    1.1361   -3.4424 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6665   -0.8716   -5.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785   -1.1065   -4.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5501    1.3097   -5.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2577    1.3286   -4.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107    0.1410   -3.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540    1.8995   -3.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3158   -2.1406   -4.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0831    4.2415   -4.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    3.2873   -3.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1054    4.0584   -5.5765 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657    1.9515   -3.8447 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8022    5.2785   -3.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0894    4.0482   -3.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    3.4090   -2.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0757    3.4470   -3.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788    1.3619   -3.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418    0.0470   -3.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7599    4.6826   -5.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0831    4.2415   -4.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    3.2873   -3.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3681    3.9653   -3.6219 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657    1.9515   -3.8447 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334    4.1059   -5.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8319    5.2816   -3.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    3.4090   -2.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0757    3.4470   -3.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788    1.3619   -3.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418    0.0470   -3.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    4.5922   -4.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8564    3.6722   -4.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230    3.3371   -3.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993    4.9376   -4.5851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3968    2.0609   -3.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6094    2.9240   -4.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1018    3.7317   -5.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9844    3.2957   -2.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5436    4.0708   -3.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412    0.0761   -3.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    1.2480   -3.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8908    5.1172   -5.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2517   -0.2640   -5.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6493    0.4935   -4.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2109   -1.6581   -5.1238 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109    0.0566   -4.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6767   -0.0805   -6.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2964    0.0212   -5.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124    0.2943   -3.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6313    1.5702   -4.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8034    2.0243   -3.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203    0.8525   -3.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027   -2.1077   -5.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4192   -1.2870   -5.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180   -1.2347   -4.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0999   -1.0551   -6.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109    0.0566   -4.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8929   -2.2731   -4.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1672   -0.5163   -4.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3435   -1.4105   -2.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4904   -1.9716   -4.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8034    2.0243   -3.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203    0.8525   -3.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6529   -1.0958   -6.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4192   -1.2870   -5.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180   -1.2347   -4.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0295   -2.5707   -4.9484 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3109    0.0566   -4.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1771   -0.5360   -4.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0544   -1.1276   -6.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3435   -1.4105   -2.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4904   -1.9716   -4.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8034    2.0243   -3.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203    0.8525   -3.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486   -2.5663   -5.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833   -0.9746   -5.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2421   -0.3466   -4.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7268   -0.2207   -6.5582 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740    0.9814   -4.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260   -1.9995   -5.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4052   -0.9728   -5.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706   -0.9094   -3.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3150   -0.3022   -4.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339    1.9594   -3.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096    0.2011   -3.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276   -0.6503   -7.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6771    0.9204   -5.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2056    1.7602   -4.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2804   -0.3669   -5.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600    1.1361   -3.4424 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9308    1.3807   -6.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4074    0.7915   -5.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556    2.7569   -4.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2958    1.8465   -4.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107    0.1410   -3.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540    1.8995   -3.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198   -0.8730   -6.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025    1.8454   -5.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778    0.8651   -4.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538    3.1705   -5.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600    1.1361   -3.4424 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4854    1.7477   -5.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9282    1.6897   -6.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647    0.9766   -4.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014   -0.1662   -5.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107    0.1410   -3.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540    1.8995   -3.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5055    3.7666   -5.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845    1.3851   -6.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834    2.5032   -5.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0240    0.7174   -6.2715 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657    1.9515   -3.8447 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603    0.6566   -5.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4463    1.7770   -7.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7222    3.2209   -5.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405    3.0182   -4.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788    1.3619   -3.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418    0.0470   -3.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581    0.0124   -6.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    3.3598   -4.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011    2.4490   -3.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4633    4.6792   -3.9784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600    1.1361   -3.4424 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213    3.3872   -4.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6120    3.0327   -5.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7427    2.7946   -2.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3682    2.4013   -2.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107    0.1410   -3.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0540    1.8995   -3.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2855    5.2304   -4.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579   -2.0179   -4.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1424   -1.1788   -3.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9419   -1.5195   -5.3793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517    0.1660   -3.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686   -3.0597   -4.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1106   -1.9670   -3.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3253   -1.5430   -2.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880   -1.1889   -4.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234    0.7385   -3.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3025    2.0535   -3.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7126   -2.0784   -5.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7980    0.2805   -5.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850   -0.2501   -5.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243    1.6035   -5.4275 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475   -0.2811   -3.8738 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172    0.3142   -6.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6560   -0.3351   -5.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6814   -1.2682   -5.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3348    0.3944   -5.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789    1.5185   -3.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496    1.6198   -3.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8494    1.9081   -5.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147    3.7024   -4.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0726    3.2873   -3.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897    5.0479   -4.2621 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657    1.9515   -3.8447 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518    3.6479   -5.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9032    3.0726   -4.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9487    3.9330   -3.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124    3.3228   -2.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788    1.3619   -3.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418    0.0470   -3.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0835    5.2769   -4.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579   -2.0179   -4.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1424   -1.1788   -3.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2962   -1.9364   -3.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517    0.1660   -3.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375   -1.6414   -5.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0862   -3.0695   -4.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3253   -1.5430   -2.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880   -1.1889   -4.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234    0.7385   -3.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3025    2.0535   -3.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0563   -2.4829   -3.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9916    0.5594   -6.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6281    1.5689   -5.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948    0.2112   -5.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740    0.9814   -4.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683    0.9885   -7.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5915   -0.3540   -6.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6203    1.8531   -5.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027    2.4613   -5.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339    1.9594   -3.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096    0.2011   -3.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691   -0.4330   -6.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0955    1.9215   -6.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    0.6717   -5.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1031    2.3906   -5.5165 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740    0.9814   -4.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8499    2.7102   -6.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8858    1.7129   -7.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970   -0.1099   -5.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5013    0.3014   -5.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339    1.9594   -3.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096    0.2011   -3.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3683    3.1869   -6.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
acyclovi
  -OEChem-10202514373D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    1.2471   -1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7944    0.3342    0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684    0.2462   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441   -0.2034    1.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6816   -0.7964   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346   -1.3074   -5.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1424   -1.1788   -3.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513    1.0058   -3.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941    0.9551    0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -0.2964   -1.1514 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.8364   -1.8965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0215   -0.7603    1.1953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.3909   -0.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.1707    2.5082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8201   -2.6588   -5.4544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517    0.1660   -3.6261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    1.7509   -1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3151   -1.0378   -5.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3206   -0.6763   -5.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0173   -1.8252   -3.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6038   -1.4311   -3.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234    0.7385   -3.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3025    2.0535   -3.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -1.1709    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.4405   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -1.7496    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827   -2.7019   -6.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7477   -2.2308   -5.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605   -3.1225   -4.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342   -0.9785   -5.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597   -2.7623   -3.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334   -0.6183   -4.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461   -1.5100   -3.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885    1.1449   -4.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231    0.6819   -5.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381   -0.1698    4.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561    2.3299    3.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866    0.7264   -4.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177   -0.0633    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0242    0.9875    3.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4370    0.9116    1.8600 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -0.5545   -0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4487   -2.5115   -6.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9393   -4.0970   -4.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641   -0.2905   -6.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402   -3.4621   -2.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790    1.0808   -4.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7939    1.5918   -3.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9732    0.2500   -6.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6309   -0.1145    4.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2684   -1.1325    3.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1602   -0.1536    5.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443    2.4504    3.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444    2.4253    4.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0396    3.1568    3.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6106    1.1904   -3.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710    1.4085   -5.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3727    0.2299    1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2257   -1.0340    1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6361   -0.9020   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0528    0.1127    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7477   -2.2308   -5.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605   -3.1225   -4.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8885    1.1449   -4.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231    0.6819   -5.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5258    0.6052   -0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4663    0.8417    1.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4063    0.4810    0.5213 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5573    1.7657   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7477   -2.2308   -5.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8231    0.6819   -5.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7477   -2.2308   -5.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605   -3.1225   -4.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5381   -0.1698    4.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561    2.3299    3.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4370    0.9116    1.8600 N   0  0  0  0  0  0  0  0  0  0  0  0
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 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7477   -2.2308   -5.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4609   -3.2655    1.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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  1 19  1  0  0  0  0
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 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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    0.8231    0.6819   -5.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554    1.5878    4.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174    1.7885    3.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866    0.7264   -4.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4370    0.9116    1.8600 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -0.5545   -0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0528    0.1127    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
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  5 11  1  0  0  0  0
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  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
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  1 19  1  0  0  0  0
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  7 23  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8174   -3.8787   -5.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888   -4.3315   -3.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6557    1.3983   -4.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418    0.3812   -5.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5258    0.6052   -0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4663    0.8417    1.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288   -0.1435   -4.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4063    0.4810    0.5213 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5573    1.7657   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  5 11  1  0  0  0  0
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 10 14  1  0  0  0  0
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 13 15  1  0  0  0  0
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  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
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  7 23  1  0  0  0  0
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 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8174   -3.8787   -5.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0418    0.3812   -5.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4609   -3.2655    1.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8059   -2.5803   -0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288   -0.1435   -4.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899   -0.5013   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  2  0  0  0  0
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 10 14  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
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 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8586   -3.8342   -5.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5750   -3.1749   -3.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0528    0.1127    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  7  8  2  0  0  0  0
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  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
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  1 19  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.2910   -4.7983   -4.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385   -4.4753   -3.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374   -3.9034   -4.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8182   -2.6860   -4.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293   -2.3630   -3.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903   -0.7082   -2.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0481   -1.7771   -3.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945    4.1858   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087    4.4113   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -1.7405   -4.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366    3.5575   -0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1660    0.5256    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 19  1  0  0  0  0
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 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.2910   -4.7983   -4.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0481   -1.7771   -3.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381   -0.1698    4.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561    2.3299    3.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -1.7405   -4.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177   -0.0633    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 19  1  0  0  0  0
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 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
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 13 36  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7477   -2.2308   -5.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605   -3.1225   -4.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4867    1.8301   -4.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8524    1.7699    3.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7453    0.2332    2.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866    0.7264   -4.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7105    0.3234    1.1035 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -0.5545   -0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0528    0.1127    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  5 11  1  0  0  0  0
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  7  8  2  0  0  0  0
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 10 14  1  0  0  0  0
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  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
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  7 23  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7606   -2.2191   -5.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008   -2.7393   -4.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7419   -0.4830   -4.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230   -0.7539   -5.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9087    4.4113   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -0.0519   -5.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366    3.5575   -0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8451    2.2062   -0.1433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -0.1193    0.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1660    0.5256    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5 11  1  0  0  0  0
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 10 14  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7477   -2.2308   -5.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605   -3.1225   -4.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4867    1.8301   -4.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5258    0.6052   -0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4663    0.8417    1.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866    0.7264   -4.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899   -0.5013   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4063    0.4810    0.5213 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654    1.1308   -0.9670 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0351    0.5032    1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5573    1.7657   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
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  7 23  1  0  0  0  0
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  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
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 10 29  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8586   -3.8342   -5.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1129   -3.0484   -3.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -2.0540   -3.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126   -5.0323   -2.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707   -3.8634   -2.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5258    0.6052   -0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4663    0.8417    1.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -3.1749   -3.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899   -0.5013   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8333    0.1763    0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4063    0.4810    0.5213 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654    1.1308   -0.9670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5573    1.7657   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 13 15  1  0  0  0  0
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  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
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 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
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 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8174   -3.8787   -5.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888   -4.3315   -3.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0772    0.8811   -6.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418    0.3812   -5.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381   -0.1698    4.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561    2.3299    3.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288   -0.1435   -4.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177   -0.0633    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4370    0.9116    1.8600 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -0.5545   -0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6361   -0.9020   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3385    1.8353    1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0528    0.1127    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
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 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7477   -2.2308   -5.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605   -3.1225   -4.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5597   -2.7623   -3.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334   -0.6183   -4.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461   -1.5100   -3.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885    1.1449   -4.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231    0.6819   -5.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6325    1.4250    0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0941   -0.9437    1.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866    0.7264   -4.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899   -0.5013   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8333    0.1763    0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4063    0.4810    0.5213 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654    1.1308   -0.9670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0351    0.5032    1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5573    1.7657   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
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 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7477   -2.2308   -5.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605   -3.1225   -4.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5597   -2.7623   -3.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8885    1.1449   -4.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231    0.6819   -5.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038   -1.4953    1.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4201   -3.6771    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866    0.7264   -4.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899   -0.5013   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2666   -2.1626    0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8559   -1.7992    0.3538 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654    1.1308   -0.9670 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9732    0.2500   -6.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4406   -1.8498    2.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  5  1  0  0  0  0
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 10 14  1  0  0  0  0
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  1 19  1  0  0  0  0
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 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8174   -3.8787   -5.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0528    0.1127    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 19  1  0  0  0  0
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 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7477   -2.2308   -5.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 19  1  0  0  0  0
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 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8586   -3.8342   -5.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
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 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8586   -3.8342   -5.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -2.8398   -4.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8707   -3.8634   -2.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097    1.2638    2.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4731   -0.9553    3.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0528    0.1127    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.2910   -4.7983   -4.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385   -4.4753   -3.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5047   -0.9428   -6.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6758   -0.9591   -5.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4609   -3.2655    1.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9258   -1.7405   -4.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0654    1.1308   -0.9670 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5573    1.7657   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 19  1  0  0  0  0
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 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8586   -3.8342   -5.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -2.8398   -4.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4311   -2.5861   -4.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4663    0.8417    1.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -3.1749   -3.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5573    1.7657   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
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  7  8  2  0  0  0  0
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 10 14  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
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 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.2970   -4.7893   -4.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9460   -4.1944   -4.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0298   -2.9815   -3.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1246   -0.3292   -4.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939   -1.6455   -4.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3690   -2.3594   -3.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177   -0.0633    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4370    0.9116    1.8600 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -0.5545   -0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0528    0.1127    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
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  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
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 13 15  1  0  0  0  0
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  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
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  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
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  9 27  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7606   -2.2191   -5.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008   -2.7393   -4.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1271    1.3890   -5.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945    4.1858   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087    4.4113   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -0.0519   -5.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8451    2.2062   -0.1433 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1660    0.5256    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  5 11  1  0  0  0  0
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  7  8  2  0  0  0  0
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 10 14  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 16  1  0  0  0  0
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  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
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 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.2910   -4.7983   -4.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385   -4.4753   -3.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0481   -1.7771   -3.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097    1.2638    2.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4731   -0.9553    3.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -1.7405   -4.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
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  3 21  1  0  0  0  0
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 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8174   -3.8787   -5.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0418    0.3812   -5.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038   -1.4953    1.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4201   -3.6771    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288   -0.1435   -4.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2666   -2.1626    0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.5573    1.7657   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
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  5 11  1  0  0  0  0
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  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
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  1 19  1  0  0  0  0
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  7 23  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7477   -2.2308   -5.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605   -3.1225   -4.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4867    1.8301   -4.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554    1.5878    4.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174    1.7885    3.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4370    0.9116    1.8600 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0528    0.1127    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  5 11  1  0  0  0  0
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  7  8  2  0  0  0  0
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 10 14  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
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  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
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  7 23  1  0  0  0  0
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 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8586   -3.8342   -5.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -2.8398   -4.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4311   -2.5861   -4.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038   -1.4953    1.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4201   -3.6771    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -3.1749   -3.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  4  2  0  0  0  0
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  5 11  1  0  0  0  0
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  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
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 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 16  1  0  0  0  0
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  1 19  1  0  0  0  0
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 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8174   -3.8787   -5.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0418    0.3812   -5.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3288   -0.1435   -4.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 14  1  0  0  0  0
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 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8174   -3.8787   -5.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0418    0.3812   -5.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7477   -2.2308   -5.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0654    1.1308   -0.9670 O   0  0  0  0  0  0  0  0  0  0  0  0
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 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7477   -2.2308   -5.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 14  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
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  1 19  1  0  0  0  0
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 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8174   -3.8787   -5.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888   -4.3315   -3.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8598   -2.5133   -5.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025   -3.4194   -3.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734   -1.6012   -4.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -2.0540   -3.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4206    1.1357   -5.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595    0.4799   -4.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945    4.1858   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087    4.4113   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288   -0.1435   -4.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    1.2576   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366    3.5575   -0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8451    2.2062   -0.1433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -0.1193    0.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1660    0.5256    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
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  7  8  2  0  0  0  0
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  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
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  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
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 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8174   -3.8787   -5.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888   -4.3315   -3.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8524    1.7699    3.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7453    0.2332    2.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7105    0.3234    1.1035 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0528    0.1127    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 19  1  0  0  0  0
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 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7606   -2.2191   -5.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6230   -0.7539   -5.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097    1.2638    2.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4731   -0.9553    3.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -0.0519   -5.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0528    0.1127    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
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 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8586   -3.8342   -5.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1129   -3.0484   -3.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4311   -2.5861   -4.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097    1.2638    2.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5750   -3.1749   -3.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177   -0.0633    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7105    0.3234    1.1035 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -0.5545   -0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3312   -4.5274   -5.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6789   -2.7579   -4.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885   -4.7165   -5.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6062   -1.1779   -3.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0528    0.1127    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
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  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
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  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
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  7 23  1  0  0  0  0
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  9 28  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7606   -2.2191   -5.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008   -2.7393   -4.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7419   -0.4830   -4.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230   -0.7539   -5.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0597    4.5916    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6459    3.7153   -1.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -0.0519   -5.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    1.2576   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8451    2.2062   -0.1433 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1660    0.5256    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  5 11  1  0  0  0  0
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 10 14  1  0  0  0  0
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 13 15  1  0  0  0  0
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  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
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  7 23  1  0  0  0  0
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 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7606   -2.2191   -5.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008   -2.7393   -4.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1271    1.3890   -5.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097    1.2638    2.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4731   -0.9553    3.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -0.0519   -5.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177   -0.0633    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
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  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
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  7 23  1  0  0  0  0
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  9 26  1  0  0  0  0
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 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8586   -3.8342   -5.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -2.8398   -4.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1129   -3.0484   -3.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8707   -3.8634   -2.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5750   -3.1749   -3.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.8186    1.2287    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0528    0.1127    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
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 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
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 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
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 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.2910   -4.7983   -4.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385   -4.4753   -3.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374   -3.9034   -4.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8182   -2.6860   -4.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293   -2.3630   -3.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903   -0.7082   -2.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0481   -1.7771   -3.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0597    4.5916    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6459    3.7153   -1.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -1.7405   -4.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    1.2576   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366    3.5575   -0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8451    2.2062   -0.1433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -0.1193    0.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3538   -5.7464   -5.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4600   -2.1679   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1660    0.5256    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
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 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
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 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
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  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7606   -2.2191   -5.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008   -2.7393   -4.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8059   -0.9899   -4.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2878   -0.7588   -6.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230   -0.7539   -5.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5258    0.6052   -0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4663    0.8417    1.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -0.0519   -5.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899   -0.5013   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8333    0.1763    0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4063    0.4810    0.5213 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654    1.1308   -0.9670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5573    1.7657   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
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  7 23  1  0  0  0  0
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  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8174   -3.8787   -5.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2214    1.8883    3.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
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 10 14  1  0  0  0  0
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 13 15  1  0  0  0  0
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  1 19  1  0  0  0  0
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  3 21  1  0  0  0  0
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  7 23  1  0  0  0  0
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 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8174   -3.8787   -5.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888   -4.3315   -3.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2734   -1.6012   -4.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8340    1.4384   -3.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595    0.4799   -4.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4609   -3.2655    1.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8059   -2.5803   -0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288   -0.1435   -4.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899   -0.5013   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2666   -2.1626    0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8559   -1.7992    0.3538 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654    1.1308   -0.9670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7955   -1.2632    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4497   -1.7929    1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5573    1.7657   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 13 15  1  0  0  0  0
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 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7606   -2.2191   -5.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008   -2.7393   -4.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9937   -2.3849   -3.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059   -0.9899   -4.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461   -1.5100   -3.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3235    2.3325   -4.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271    1.3890   -5.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5258    0.6052   -0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4663    0.8417    1.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -0.0519   -5.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899   -0.5013   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8333    0.1763    0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4063    0.4810    0.5213 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654    1.1308   -0.9670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5877    0.3374   -0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1177   -0.1460   -4.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4600   -2.1679   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9147   -0.9118    0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0351    0.5032    1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5573    1.7657   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8174   -3.8787   -5.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888   -4.3315   -3.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6025   -3.4194   -3.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734   -1.6012   -4.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -2.0540   -3.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8340    1.4384   -3.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595    0.4799   -4.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5258    0.6052   -0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4663    0.8417    1.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288   -0.1435   -4.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899   -0.5013   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8333    0.1763    0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4063    0.4810    0.5213 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654    1.1308   -0.9670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5877    0.3374   -0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8251   -1.4834    0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1274   -0.5315   -1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6361   -0.9020   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -2.1679   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9147   -0.9118    0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2293   -0.0490    0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0351    0.5032    1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5573    1.7657   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
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 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.2910   -4.7983   -4.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7374   -3.9034   -4.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577   -3.2579   -2.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8182   -2.6860   -4.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293   -2.3630   -3.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903   -0.7082   -2.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0481   -1.7771   -3.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8524    1.7699    3.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7453    0.2332    2.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -1.7405   -4.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177   -0.0633    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2347    0.4305    2.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7105    0.3234    1.1035 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -0.5545   -0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0528    0.1127    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  5  1  0  0  0  0
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 10 14  1  0  0  0  0
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  1 19  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.2970   -4.7893   -4.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562   -4.1708   -4.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1246   -0.3292   -4.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939   -1.6455   -4.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097    1.2638    2.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4731   -0.9553    3.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -2.3594   -3.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.5741   -0.5545   -0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0528    0.1127    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5 11  1  0  0  0  0
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  1 19  1  0  0  0  0
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 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.2970   -4.7893   -4.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0298   -2.9815   -3.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8939   -1.6455   -4.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945    4.1858   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087    4.4113   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -2.3594   -3.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    1.2576   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 11  1  0  0  0  0
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  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
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  3 21  1  0  0  0  0
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  7 23  1  0  0  0  0
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 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8174   -3.8787   -5.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3288   -0.1435   -4.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.8251   -1.4834    0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1274   -0.5315   -1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6361   -0.9020   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1209   -0.1619   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0351    0.5032    1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5573    1.7657   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8586   -3.8342   -5.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -2.8398   -4.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938   -3.9383   -4.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0097   -1.9499   -3.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129   -3.0484   -3.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -2.0540   -3.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -3.3296   -1.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707   -3.8634   -2.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0597    4.5916    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6459    3.7153   -1.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -3.1749   -3.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    1.2576   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366    3.5575   -0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8451    2.2062   -0.1433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -0.1193    0.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3312   -4.5274   -5.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0885   -4.7165   -5.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6062   -1.1779   -3.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7816   -3.8798   -0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0469   -2.3422   -1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4600   -4.8593   -2.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    4.4919    0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6998    3.5955   -1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5213    4.7019   -2.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0676   -3.7432   -4.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6361   -0.9020   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -2.1679   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3059    3.6834   -1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2530   -0.4539   -0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8331    1.9388   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1660    0.5256    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
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 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8586   -3.8342   -5.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -2.8398   -4.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938   -3.9383   -4.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0097   -1.9499   -3.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129   -3.0484   -3.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -2.0540   -3.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126   -5.0323   -2.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707   -3.8634   -2.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554    1.5878    4.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174    1.7885    3.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -3.1749   -3.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177   -0.0633    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0242    0.9875    3.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4370    0.9116    1.8600 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -0.5545   -0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3312   -4.5274   -5.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6789   -2.7579   -4.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885   -4.7165   -5.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6062   -1.1779   -3.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8661   -5.5656   -3.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7417    1.6047    5.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6361   -0.9020   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -2.1679   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1740    0.8404   -0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385    1.8353    1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0528    0.1127    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
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 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7606   -2.2191   -5.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008   -2.7393   -4.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9937   -2.3849   -3.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059   -0.9899   -4.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461   -1.5100   -3.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2878   -0.7588   -6.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230   -0.7539   -5.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8524    1.7699    3.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7453    0.2332    2.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -0.0519   -5.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177   -0.0633    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2347    0.4305    2.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7105    0.3234    1.1035 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -0.5545   -0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6117   -0.9442   -6.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1086   -2.7943   -2.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2326   -1.2844   -6.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9062   -0.2428   -7.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0470   -1.2931   -4.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1740    0.8404   -0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186    1.2287    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0528    0.1127    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
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 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7606   -2.2191   -5.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008   -2.7393   -4.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8059   -0.9899   -4.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2878   -0.7588   -6.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230   -0.7539   -5.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4609   -3.2655    1.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8059   -2.5803   -0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -0.0519   -5.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899   -0.5013   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2666   -2.1626    0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8559   -1.7992    0.3538 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654    1.1308   -0.9670 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5573    1.7657   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  5 11  1  0  0  0  0
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 10 14  1  0  0  0  0
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  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8586   -3.8342   -5.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -2.8398   -4.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3721   -3.2651   -5.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311   -2.5861   -4.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8524    1.7699    3.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7453    0.2332    2.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -3.1749   -3.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5741   -0.5545   -0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0528    0.1127    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 19  1  0  0  0  0
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 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7606   -2.2191   -5.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008   -2.7393   -4.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1271    1.3890   -5.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7453    0.2332    2.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -0.0519   -5.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177   -0.0633    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5741   -0.5545   -0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0528    0.1127    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
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  9 27  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.2910   -4.7983   -4.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385   -4.4753   -3.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374   -3.9034   -4.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577   -3.2579   -2.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8182   -2.6860   -4.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293   -2.3630   -3.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903   -0.7082   -2.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0481   -1.7771   -3.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554    1.5878    4.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174    1.7885    3.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3177   -0.0633    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4370    0.9116    1.8600 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -0.5545   -0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  5  1  0  0  0  0
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 10 14  1  0  0  0  0
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  1 19  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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  1 19  1  0  0  0  0
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 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7477   -2.2308   -5.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 19  1  0  0  0  0
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M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.2910   -4.7983   -4.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6758   -0.9591   -5.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4663    0.8417    1.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5573    1.7657   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.2910   -4.7983   -4.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
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  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
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  9 27  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7477   -2.2308   -5.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605   -3.1225   -4.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5597   -2.7623   -3.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334   -0.6183   -4.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2381    2.5791   -2.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4867    1.8301   -4.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4219    2.2701    3.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325    2.6923    2.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866    0.7264   -4.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5836    0.3017    0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1765    1.2697    1.6616 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230   -0.7587    0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9075   -0.0906    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  5 11  1  0  0  0  0
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 13 15  1  0  0  0  0
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  1 19  1  0  0  0  0
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 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7477   -2.2308   -5.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605   -3.1225   -4.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4867    1.8301   -4.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946    2.7127    2.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0868    1.4148    1.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8348    0.9024    0.4998 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230   -0.7587    0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9075   -0.0906    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1 19  1  0  0  0  0
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 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.2970   -4.7893   -4.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562   -4.1708   -4.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8939   -1.6455   -4.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8524    1.7699    3.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3690   -2.3594   -3.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177   -0.0633    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8186    1.2287    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0528    0.1127    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
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  7 23  1  0  0  0  0
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  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
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 10 29  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8174   -3.8787   -5.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8598   -2.5133   -5.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025   -3.4194   -3.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734   -1.6012   -4.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -2.0540   -3.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772    0.8811   -6.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2724   -2.7748    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9017   -1.6746   -2.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288   -0.1435   -4.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6994   -0.1963   -0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531   -1.5899   -0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2207   -1.5114   -0.3527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927    1.1577   -0.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2069    1.7890   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
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  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
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 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
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 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7606   -2.2191   -5.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008   -2.7393   -4.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8059   -0.9899   -4.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461   -1.5100   -3.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3235    2.3325   -4.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271    1.3890   -5.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2724   -2.7748    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9017   -1.6746   -2.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -0.0519   -5.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6994   -0.1963   -0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531   -1.5899   -0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2207   -1.5114   -0.3527 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0942   -0.6638   -0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2069    1.7890   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
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 11 32  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7477   -2.2308   -5.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605   -3.1225   -4.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2334   -0.6183   -4.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461   -1.5100   -3.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4867    1.8301   -4.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6325    1.4250    0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0941   -0.9437    1.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866    0.7264   -4.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899   -0.5013   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8333    0.1763    0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0654    1.1308   -0.9670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5573    1.7657   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
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 11 32  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.2970   -4.7893   -4.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0298   -2.9815   -3.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293   -2.3630   -3.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0079   -3.2774   -1.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989   -2.5834   -2.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945    4.1858   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087    4.4113   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -2.3594   -3.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    1.2576   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8451    2.2062   -0.1433 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1660    0.5256    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
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  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
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  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
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 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8174   -3.8787   -5.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888   -4.3315   -3.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6025   -3.4194   -3.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734   -1.6012   -4.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0772    0.8811   -6.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418    0.3812   -5.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554    1.5878    4.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174    1.7885    3.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288   -0.1435   -4.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177   -0.0633    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0242    0.9875    3.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4370    0.9116    1.8600 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -0.5545   -0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735   -4.5890   -5.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4600   -2.1679   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3385    1.8353    1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0528    0.1127    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
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 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8586   -3.8342   -5.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -2.8398   -4.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0097   -1.9499   -3.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129   -3.0484   -3.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -2.0540   -3.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2520   -1.5437   -4.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311   -2.5861   -4.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424   -3.0958    1.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1914   -2.2214   -0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -3.1749   -3.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899   -0.5013   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065   -1.9684    0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8559   -1.7992    0.3538 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654    1.1308   -0.9670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1871   -1.9080    1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5573    1.7657   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
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 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
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 12 35  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8586   -3.8342   -5.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -2.8398   -4.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0097   -1.9499   -3.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129   -3.0484   -3.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -2.0540   -3.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126   -5.0323   -2.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707   -3.8634   -2.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6325    1.4250    0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0941   -0.9437    1.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -3.1749   -3.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899   -0.5013   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8333    0.1763    0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4063    0.4810    0.5213 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654    1.1308   -0.9670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0885   -4.7165   -5.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6062   -1.1779   -3.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5315   -3.3746   -1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0676   -3.7432   -4.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6361   -0.9020   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -2.1679   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1209   -0.1619   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0351    0.5032    1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5573    1.7657   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
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  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
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 14 16  1  0  0  0  0
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  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7606   -2.2191   -5.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008   -2.7393   -4.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7419   -0.4830   -4.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230   -0.7539   -5.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4510   -1.0003    0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0614   -3.0319   -0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.2069    1.7890   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 19  1  0  0  0  0
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 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8586   -3.8342   -5.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -2.8398   -4.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1129   -3.0484   -3.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -2.0540   -3.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3721   -3.2651   -5.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311   -2.5861   -4.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554    1.5878    4.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174    1.7885    3.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -3.1749   -3.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4370    0.9116    1.8600 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -0.5545   -0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0528    0.1127    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
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  5 11  1  0  0  0  0
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  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
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 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
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  1 19  1  0  0  0  0
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 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8174   -3.8787   -5.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888   -4.3315   -3.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0418    0.3812   -5.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0597    4.5916    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6459    3.7153   -1.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288   -0.1435   -4.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    1.2576   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.0976    4.4919    0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2530   -0.4539   -0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1660    0.5256    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
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 11 32  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8174   -3.8787   -5.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888   -4.3315   -3.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8598   -2.5133   -5.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025   -3.4194   -3.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734   -1.6012   -4.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -2.0540   -3.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8340    1.4384   -3.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595    0.4799   -4.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038   -1.4953    1.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4201   -3.6771    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288   -0.1435   -4.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899   -0.5013   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2666   -2.1626    0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8559   -1.7992    0.3538 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654    1.1308   -0.9670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735   -4.5890   -5.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4406   -1.8498    2.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7508   -1.7876   -0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4497   -1.7929    1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5573    1.7657   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
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 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
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 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7606   -2.2191   -5.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008   -2.7393   -4.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9937   -2.3849   -3.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059   -0.9899   -4.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461   -1.5100   -3.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2878   -0.7588   -6.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230   -0.7539   -5.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554    1.5878    4.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174    1.7885    3.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -0.0519   -5.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177   -0.0633    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4370    0.9116    1.8600 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -0.5545   -0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1740    0.8404   -0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385    1.8353    1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0528    0.1127    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
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 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
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 12 35  1  0  0  0  0
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 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8586   -3.8342   -5.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -2.8398   -4.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1129   -3.0484   -3.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -2.0540   -3.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -3.3296   -1.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707   -3.8634   -2.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3462    2.8999   -3.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7348    3.6413   -1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -3.1749   -3.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    1.2576   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    2.9942   -1.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2871    1.6722   -0.9793 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6696    1.7020   -0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1660    0.5256    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
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 11 32  1  0  0  0  0
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 13 36  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7477   -2.2308   -5.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605   -3.1225   -4.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342   -0.9785   -5.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8097    2.9104   -4.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4867    1.8301   -4.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2319   -1.4020    3.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996   -2.4439    3.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866    0.7264   -4.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177   -0.0633    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7109   -1.3192    3.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1913   -1.3517    1.7485 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -0.5545   -0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  5  1  0  0  0  0
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 10 14  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8174   -3.8787   -5.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888   -4.3315   -3.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4912    4.5409   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.5071    0.2159    1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5 11  1  0  0  0  0
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  1 19  1  0  0  0  0
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 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8586   -3.8342   -5.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -2.8398   -4.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4311   -2.5861   -4.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9087    4.4113   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -3.1749   -3.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
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 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.2970   -4.7893   -4.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0528    0.1127    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
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  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
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  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8174   -3.8787   -5.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888   -4.3315   -3.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6595    0.4799   -4.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2724   -2.7748    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9017   -1.6746   -2.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288   -0.1435   -4.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2207   -1.5114   -0.3527 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2069    1.7890   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 19  1  0  0  0  0
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 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8586   -3.8342   -5.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -2.8398   -4.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8707   -3.8634   -2.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5750   -3.1749   -3.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8174   -3.8787   -5.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888   -4.3315   -3.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6595    0.4799   -4.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0597    4.5916    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6459    3.7153   -1.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8451    2.2062   -0.1433 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 10 14  1  0  0  0  0
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  1 19  1  0  0  0  0
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 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.2910   -4.7983   -4.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6758   -0.9591   -5.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5741   -0.5545   -0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5 11  1  0  0  0  0
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  7  8  2  0  0  0  0
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 13 15  1  0  0  0  0
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  1 19  1  0  0  0  0
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 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8586   -3.8342   -5.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8707   -3.8634   -2.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5750   -3.1749   -3.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9075   -0.0906    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  4  2  0  0  0  0
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  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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    2.7419   -0.4830   -4.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230   -0.7539   -5.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8256    3.7853   -3.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5555    3.1485   -2.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -0.0519   -5.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2757    1.2821   -0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180    3.1332   -2.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3046    1.7650   -1.8452 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0055   -0.4357    1.0542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5071    0.2159    1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
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  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
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  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7606   -2.2191   -5.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008   -2.7393   -4.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3235    2.3325   -4.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271    1.3890   -5.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192    0.4658    4.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4569    2.7324    3.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -0.0519   -5.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177   -0.0633    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0812    1.1851    1.7152 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -0.5545   -0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0528    0.1127    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
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 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
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  7 23  1  0  0  0  0
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  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.2910   -4.7983   -4.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385   -4.4753   -3.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8182   -2.6860   -4.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6758   -0.9591   -5.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038   -1.4953    1.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4201   -3.6771    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -1.7405   -4.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899   -0.5013   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2666   -2.1626    0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8559   -1.7992    0.3538 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5573    1.7657   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
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  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
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 10 29  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7477   -2.2308   -5.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4867    1.8301   -4.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5866    0.7264   -4.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.4600   -2.1679   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0149   -1.2611    2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075   -0.0906    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
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  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
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 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
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 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.2970   -4.7893   -4.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562   -4.1708   -4.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460   -4.1944   -4.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724   -2.9579   -3.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0298   -2.9815   -3.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293   -2.3630   -3.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1246   -0.3292   -4.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939   -1.6455   -4.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0597    4.5916    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6459    3.7153   -1.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -2.3594   -3.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    1.2576   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366    3.5575   -0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8451    2.2062   -0.1433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -0.1193    0.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623   -5.7339   -5.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2794   -2.4819   -3.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4600   -2.1679   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1660    0.5256    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8586   -3.8342   -5.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -2.8398   -4.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0097   -1.9499   -3.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129   -3.0484   -3.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -2.0540   -3.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2520   -1.5437   -4.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311   -2.5861   -4.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6325    1.4250    0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0941   -0.9437    1.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -3.1749   -3.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899   -0.5013   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8333    0.1763    0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4063    0.4810    0.5213 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654    1.1308   -0.9670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5573    1.7657   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8174   -3.8787   -5.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888   -4.3315   -3.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0418    0.3812   -5.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5190    0.6932   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2561    0.0839    2.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288   -0.1435   -4.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899   -0.5013   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0654    1.1308   -0.9670 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5573    1.7657   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7477   -2.2308   -5.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605   -3.1225   -4.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8231    0.6819   -5.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561   -2.7250    3.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925   -0.6529    4.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1913   -1.3517    1.7485 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -0.5545   -0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0528    0.1127    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8586   -3.8342   -5.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -2.8398   -4.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1129   -3.0484   -3.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5126   -5.0323   -2.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707   -3.8634   -2.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2319   -1.4020    3.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996   -2.4439    3.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -3.1749   -3.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.5741   -0.5545   -0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0528    0.1127    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 19  1  0  0  0  0
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 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8174   -3.8787   -5.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0418    0.3812   -5.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9075   -0.0906    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
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  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7477   -2.2308   -5.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605   -3.1225   -4.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342   -0.9785   -5.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9461   -1.5100   -3.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    1.2782   -6.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231    0.6819   -5.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1120   -0.2863    2.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8629   -0.8380    1.7475 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230   -0.7587    0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9075   -0.0906    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  5  1  0  0  0  0
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  7  8  2  0  0  0  0
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  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
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  1 19  1  0  0  0  0
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 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8586   -3.8342   -5.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -2.8398   -4.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6800    4.1255   -1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0211    3.4286   -3.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -3.1749   -3.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 19  1  0  0  0  0
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 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7606   -2.2191   -5.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6230   -0.7539   -5.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4201   -3.6771    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  7  8  2  0  0  0  0
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  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 16  1  0  0  0  0
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  1 19  1  0  0  0  0
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 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.2910   -4.7983   -4.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0704    3.4285   -3.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5269   -2.7363   -3.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2921    2.8166   -4.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1635    3.3598   -3.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2812   -0.2441   -0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8851    1.4955   -2.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071    0.2159    1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
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 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
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 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8586   -3.8342   -5.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -2.8398   -4.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0097   -1.9499   -3.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129   -3.0484   -3.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -2.0540   -3.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126   -5.0323   -2.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707   -3.8634   -2.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0673   -0.8344    1.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4765   -3.2684    1.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -3.1749   -3.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899   -0.5013   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -1.8764    0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9055   -1.5266    0.7353 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654    1.1308   -0.9670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3312   -4.5274   -5.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0885   -4.7165   -5.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5315   -3.3746   -1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0676   -3.7432   -4.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6361   -0.9020   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -2.1679   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7170   -1.8775   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3769   -2.3676    0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5573    1.7657   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
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 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7665   -0.2422   -5.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979    0.6805   -4.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1630   -4.1139   -3.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381   -0.1698    4.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561    2.3299    3.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5468   -3.1315   -4.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177   -0.0633    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4370    0.9116    1.8600 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -0.5545   -0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0528    0.1127    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
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 12 35  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7606   -2.2191   -5.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008   -2.7393   -4.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9937   -2.3849   -3.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0163   -1.2633   -6.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230   -0.7539   -5.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381   -0.1698    4.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3561    2.3299    3.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -0.0519   -5.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177   -0.0633    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4370    0.9116    1.8600 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -0.5545   -0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3924   -1.1977   -7.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0709    0.5226   -5.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2257   -1.0340    1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6361   -0.9020   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -2.1679   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1740    0.8404   -0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385    1.8353    1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0528    0.1127    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 13 15  1  0  0  0  0
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  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
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  7 23  1  0  0  0  0
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  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
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 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.2910   -4.7983   -4.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385   -4.4753   -3.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374   -3.9034   -4.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8182   -2.6860   -4.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293   -2.3630   -3.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047   -0.9428   -6.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6758   -0.9591   -5.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4156    0.6404    3.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351    3.0467    3.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -1.7405   -4.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5836    0.3017    0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1765    1.2697    1.6616 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230   -0.7587    0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9075   -0.0906    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
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 10 14  1  0  0  0  0
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 13 15  1  0  0  0  0
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  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
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  7 23  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7606   -2.2191   -5.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008   -2.7393   -4.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9937   -2.3849   -3.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9461   -1.5100   -3.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7419   -0.4830   -4.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230   -0.7539   -5.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6272    1.4033    0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4573   -1.0132    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -0.0519   -5.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6994   -0.1963   -0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8930    0.3887    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4624    0.4045    0.4207 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927    1.1577   -0.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2069    1.7890   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7477   -2.2308   -5.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605   -3.1225   -4.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5597   -2.7623   -3.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2216    1.2782   -6.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231    0.6819   -5.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035    1.2164    3.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0246    3.3573    2.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866    0.7264   -4.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5836    0.3017    0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818    2.0314    2.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1765    1.2697    1.6616 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230   -0.7587    0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2547    1.2080   -6.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315    1.8434   -6.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543    0.1220   -4.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0930    1.0023    4.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4689    0.2610    3.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6873    1.7564    4.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105    3.2001    3.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886    3.9664    3.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6361   -0.9020   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -2.1679   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4803    0.7165   -0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427    1.9211    1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075   -0.0906    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
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 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7477   -2.2308   -5.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605   -3.1225   -4.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342   -0.9785   -5.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597   -2.7623   -3.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2334   -0.6183   -4.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8231    0.6819   -5.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4230   -0.7587    0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9075   -0.0906    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
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  5 11  1  0  0  0  0
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  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
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  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
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  7 23  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8174   -3.8787   -5.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0941   -0.9437    1.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5573    1.7657   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  5 11  1  0  0  0  0
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 10 14  1  0  0  0  0
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  1 19  1  0  0  0  0
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 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.2910   -4.7983   -4.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0481   -1.7771   -3.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6800    4.1255   -1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0211    3.4286   -3.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  2  0  0  0  0
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  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 16  1  0  0  0  0
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  1 19  1  0  0  0  0
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 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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    0.8231    0.6819   -5.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6899   -0.5013   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.5573    1.7657   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 10 14  1  0  0  0  0
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 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.2910   -4.7983   -4.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8182   -2.6860   -4.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293   -2.3630   -3.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047   -0.9428   -6.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6758   -0.9591   -5.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945    4.1858   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087    4.4113   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -1.7405   -4.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8451    2.2062   -0.1433 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1 19  1  0  0  0  0
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 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7606   -2.2191   -5.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4201   -3.6771    0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -0.0519   -5.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 19  1  0  0  0  0
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 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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    2.0528    0.1127    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 13 15  1  0  0  0  0
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  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
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  7 23  1  0  0  0  0
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  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8586   -3.8342   -5.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -2.8398   -4.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1129   -3.0484   -3.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -2.0540   -3.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126   -5.0323   -2.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707   -3.8634   -2.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2563    3.8732    0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1173    4.5916    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -3.1749   -3.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4794    2.2305    0.1746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0055   -0.4357    1.0542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5071    0.2159    1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  5 11  1  0  0  0  0
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 10 14  1  0  0  0  0
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  1 19  1  0  0  0  0
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 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.2910   -4.7983   -4.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385   -4.4753   -3.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4903   -0.7082   -2.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0481   -1.7771   -3.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3462    2.8999   -3.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7348    3.6413   -1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -1.7405   -4.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    1.2576   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  2  0  0  0  0
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 10 14  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 16  1  0  0  0  0
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  1 19  1  0  0  0  0
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 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7477   -2.2308   -5.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9075   -0.0906    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
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  7 23  1  0  0  0  0
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  9 26  1  0  0  0  0
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 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7606   -2.2191   -5.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008   -2.7393   -4.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7130   -1.3442   -5.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9937   -2.3849   -3.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059   -0.9899   -4.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461   -1.5100   -3.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3235    2.3325   -4.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271    1.3890   -5.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6325    1.4250    0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0941   -0.9437    1.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -0.0519   -5.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899   -0.5013   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8333    0.1763    0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4063    0.4810    0.5213 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654    1.1308   -0.9670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4667   -2.4955   -6.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7173   -3.4195   -3.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117   -0.9442   -6.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1086   -2.7943   -2.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0315    3.3543   -4.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491    2.1059   -3.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8593    1.6688   -5.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3674    1.7891    1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4361    2.2298    0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088    1.2223    0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8177   -0.6414    2.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1510   -1.2276    1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043   -1.8329    1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735   -0.3406   -6.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1177   -0.1460   -4.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251   -1.4834    0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1274   -0.5315   -1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6361   -0.9020   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -2.1679   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1209   -0.1619   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2293   -0.0490    0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0351    0.5032    1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5573    1.7657   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
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 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8586   -3.8342   -5.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -2.8398   -4.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0097   -1.9499   -3.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129   -3.0484   -3.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -2.0540   -3.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3721   -3.2651   -5.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311   -2.5861   -4.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1190    1.5217   -1.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6389    1.3543    0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -3.1749   -3.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6994   -0.1963   -0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8438    0.7680   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4159    0.7799    0.1393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927    1.1577   -0.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3312   -4.5274   -5.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0885   -4.7165   -5.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9538   -2.7802   -6.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5777   -4.3082   -5.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2708   -1.5408   -5.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8485    2.5784   -1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1800    1.4783   -1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3844    2.4077    1.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7146    1.2872    0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8348   -4.2335   -3.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8311   -2.6714   -2.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031   -1.1895   -0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8757    0.0178   -1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6361   -0.9020   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -2.1679   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1242   -0.2831   -0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   -0.2948    0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921    0.5793    1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069    1.7890   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
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 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7606   -2.2191   -5.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008   -2.7393   -4.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7130   -1.3442   -5.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9937   -2.3849   -3.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059   -0.9899   -4.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461   -1.5100   -3.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7419   -0.4830   -4.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230   -0.7539   -5.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3462    2.8999   -3.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7348    3.6413   -1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -0.0519   -5.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    1.2576   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    2.9942   -1.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2871    1.6722   -0.9793 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -0.1193    0.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4667   -2.4955   -6.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7173   -3.4195   -3.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6558   -1.5235   -6.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6606    1.9833   -0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6361   -0.9020   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -2.1679   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2530   -0.4539   -0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6696    1.7020   -0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1660    0.5256    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.2970   -4.7893   -4.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562   -4.1708   -4.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460   -4.1944   -4.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724   -2.9579   -3.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0298   -2.9815   -3.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293   -2.3630   -3.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693   -1.9137   -5.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939   -1.6455   -4.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370    3.7160   -1.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4591    2.6924   -4.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -2.3594   -3.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    1.2576   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498    2.7223   -2.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0124    1.3871   -2.0481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -0.1193    0.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623   -5.7339   -5.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4242   -4.6333   -4.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437   -4.6838   -4.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794   -2.4819   -3.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3878   -1.3616   -6.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2738   -0.8599   -5.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    3.4528   -1.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6574    4.7316   -2.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1660    0.5256    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 13 15  1  0  0  0  0
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  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
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  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
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 11 33  1  0  0  0  0
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 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8174   -3.8787   -5.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888   -4.3315   -3.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2734   -1.6012   -4.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -2.0540   -3.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772    0.8811   -6.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418    0.3812   -5.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4510   -1.0003    0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0614   -3.0319   -0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288   -0.1435   -4.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6994   -0.1963   -0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531   -1.5899   -0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2207   -1.5114   -0.3527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927    1.1577   -0.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2942   -1.5800    1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6361   -0.9020   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -2.1679   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8312   -0.9890   -1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2069    1.7890   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
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  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
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  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
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  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.2970   -4.7893   -4.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562   -4.1708   -4.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460   -4.1944   -4.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0298   -2.9815   -3.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293   -2.3630   -3.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1246   -0.3292   -4.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939   -1.6455   -4.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1120   -0.2863    2.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645   -1.4777    4.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -2.3594   -3.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5836    0.3017    0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6429   -0.4533    2.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4230   -0.7587    0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0149   -1.2611    2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075   -0.0906    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
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  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
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 10 29  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7606   -2.2191   -5.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008   -2.7393   -4.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3235    2.3325   -4.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271    1.3890   -5.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4064    2.3305    3.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8780    1.5698    3.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -0.0519   -5.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177   -0.0633    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0812    1.1851    1.7152 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -0.5545   -0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0491    2.1059   -3.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1740    0.8404   -0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.2648    1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0528    0.1127    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
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 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
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 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8586   -3.8342   -5.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -2.8398   -4.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1129   -3.0484   -3.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -2.0540   -3.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -3.3296   -1.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707   -3.8634   -2.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946    2.7127    2.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0868    1.4148    1.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -3.1749   -3.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5836    0.3017    0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6028    1.3588    1.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8348    0.9024    0.4998 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230   -0.7587    0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3312   -4.5274   -5.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4600   -2.1679   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6540    1.7036   -0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075   -0.0906    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
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 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
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  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8495   -3.8619   -5.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2809   -3.7798   -3.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2134   -2.1361   -4.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2565   -1.7586   -4.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192    0.4658    4.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4569    2.7324    3.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8914   -1.2639   -5.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177   -0.0633    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3835    1.2755    3.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0812    1.1851    1.7152 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -0.5545   -0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0528    0.1127    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
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  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8174   -3.8787   -5.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0418    0.3812   -5.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4647    0.8914    1.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3288   -0.1435   -4.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899   -0.5013   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.5573    1.7657   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4  6  1  0  0  0  0
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  5 11  1  0  0  0  0
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  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
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 10 14  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
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  9 26  1  0  0  0  0
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 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8586   -3.8342   -5.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -2.8398   -4.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1129   -3.0484   -3.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -2.0540   -3.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3721   -3.2651   -5.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311   -2.5861   -4.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2319   -1.4020    3.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996   -2.4439    3.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -3.1749   -3.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177   -0.0633    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7109   -1.3192    3.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1913   -1.3517    1.7485 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -0.5545   -0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7936   -1.6294    1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0528    0.1127    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 13 15  1  0  0  0  0
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 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
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 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.2970   -4.7893   -4.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562   -4.1708   -4.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460   -4.1944   -4.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724   -2.9579   -3.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0298   -2.9815   -3.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293   -2.3630   -3.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0079   -3.2774   -1.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989   -2.5834   -2.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0597    4.5916    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6459    3.7153   -1.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -2.3594   -3.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    1.2576   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366    3.5575   -0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8451    2.2062   -0.1433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -0.1193    0.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8437   -4.6838   -4.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794   -2.4819   -3.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1023   -2.7664   -4.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2530   -0.4539   -0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8331    1.9388   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1660    0.5256    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
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 11 32  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8174   -3.8787   -5.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888   -4.3315   -3.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6595    0.4799   -4.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4510   -1.0003    0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0614   -3.0319   -0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288   -0.1435   -4.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6994   -0.1963   -0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531   -1.5899   -0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2207   -1.5114   -0.3527 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8971   -3.6650   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8719    0.0159   -1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4600   -2.1679   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0217   -0.2948    0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.7324    0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069    1.7890   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7606   -2.2191   -5.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008   -2.7393   -4.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7130   -1.3442   -5.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9937   -2.3849   -3.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059   -0.9899   -4.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461   -1.5100   -3.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2878   -0.7588   -6.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230   -0.7539   -5.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2319   -1.4020    3.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996   -2.4439    3.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -0.0519   -5.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177   -0.0633    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7109   -1.3192    3.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1913   -1.3517    1.7485 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -0.5545   -0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 10 14  1  0  0  0  0
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 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.2910   -4.7983   -4.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8174   -3.8787   -5.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 19  1  0  0  0  0
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 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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 10 14  1  0  0  0  0
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 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7665   -0.2422   -5.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7453    0.2332    2.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7105    0.3234    1.1035 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0528    0.1127    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8174   -3.8787   -5.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 19  1  0  0  0  0
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 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.2910   -4.7983   -4.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6758   -0.9591   -5.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0528    0.1127    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.2910   -4.7983   -4.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7606   -2.2191   -5.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  2  0  0  0  0
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 10 14  1  0  0  0  0
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 14 16  1  0  0  0  0
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  1 19  1  0  0  0  0
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 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7477   -2.2308   -5.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8097    2.9104   -4.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4867    1.8301   -4.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945    4.1858   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087    4.4113   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866    0.7264   -4.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    1.2576   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366    3.5575   -0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8451    2.2062   -0.1433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -0.1193    0.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4487   -2.5115   -6.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9393   -4.0970   -4.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1660    0.5256    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 16  1  0  0  0  0
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  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
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  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
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 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
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 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.2970   -4.7893   -4.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562   -4.1708   -4.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460   -4.1944   -4.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724   -2.9579   -3.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0298   -2.9815   -3.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293   -2.3630   -3.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693   -1.9137   -5.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939   -1.6455   -4.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974    3.0017   -3.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3138    2.8725   -3.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -2.3594   -3.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    1.2576   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9493    2.7224   -2.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0124    1.3871   -2.0481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -0.1193    0.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623   -5.7339   -5.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8437   -4.6838   -4.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794   -2.4819   -3.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3878   -1.3616   -6.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3213   -1.6340   -2.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6361   -0.9020   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -2.1679   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9700    1.2133   -1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1660    0.5256    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
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 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8586   -3.8342   -5.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -2.8398   -4.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938   -3.9383   -4.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0097   -1.9499   -3.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129   -3.0484   -3.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -2.0540   -3.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3721   -3.2651   -5.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311   -2.5861   -4.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0597    4.5916    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6459    3.7153   -1.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -3.1749   -3.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    1.2576   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366    3.5575   -0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8451    2.2062   -0.1433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -0.1193    0.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8331    1.9388   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1660    0.5256    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
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 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
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 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.2970   -4.7893   -4.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562   -4.1708   -4.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460   -4.1944   -4.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724   -2.9579   -3.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0298   -2.9815   -3.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293   -2.3630   -3.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1246   -0.3292   -4.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939   -1.6455   -4.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0704    3.4285   -3.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0507    3.0402   -2.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -2.3594   -3.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2757    1.2821   -0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297    2.9568   -2.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1011    1.5932   -2.0133 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0055   -0.4357    1.0542 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8437   -4.6838   -4.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794   -2.4819   -3.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5052    0.1227   -5.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9408    0.3168   -3.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0885   -2.2456   -5.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
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 10 14  1  0  0  0  0
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 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7606   -2.2191   -5.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1271    1.3890   -5.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6977    0.4939    1.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2069    1.7890   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 19  1  0  0  0  0
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 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8174   -3.8787   -5.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 19  1  0  0  0  0
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 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
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  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
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  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
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  1 19  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.2910   -4.7983   -4.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385   -4.4753   -3.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374   -3.9034   -4.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577   -3.2579   -2.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8182   -2.6860   -4.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293   -2.3630   -3.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2977   -2.1605   -3.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0481   -1.7771   -3.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974    3.0017   -3.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3138    2.8725   -3.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -1.7405   -4.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    1.2576   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9493    2.7224   -2.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0124    1.3871   -2.0481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -0.1193    0.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1660    0.5256    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  5 11  1  0  0  0  0
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  1 19  1  0  0  0  0
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 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.2910   -4.7983   -4.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385   -4.4753   -3.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1577   -3.2579   -2.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8182   -2.6860   -4.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293   -2.3630   -3.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047   -0.9428   -6.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6758   -0.9591   -5.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6325    1.4250    0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0941   -0.9437    1.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -1.7405   -4.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899   -0.5013   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8333    0.1763    0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4063    0.4810    0.5213 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654    1.1308   -0.9670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5573    1.7657   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  4  2  0  0  0  0
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  7  8  2  0  0  0  0
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 10 14  1  0  0  0  0
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 13 15  1  0  0  0  0
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 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
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 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7477   -2.2308   -5.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605   -3.1225   -4.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2216    1.2782   -6.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231    0.6819   -5.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123    3.0398    3.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1718    2.5343    2.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866    0.7264   -4.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5836    0.3017    0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.1511    3.9426    2.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9165    1.4726    1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075   -0.0906    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
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 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8174   -3.8787   -5.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888   -4.3315   -3.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8598   -2.5133   -5.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025   -3.4194   -3.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734   -1.6012   -4.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6818    2.0314    2.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1765    1.2697    1.6616 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230   -0.7587    0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9075   -0.0906    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
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  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
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  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
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  7 23  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.2910   -4.7983   -4.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385   -4.4753   -3.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2977   -2.1605   -3.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0481   -1.7771   -3.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6542    2.3757    1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2386    0.1732    2.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -1.7405   -4.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9075   -0.0906    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
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 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8586   -3.8342   -5.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -2.8398   -4.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8707   -3.8634   -2.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123    3.0398    3.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1718    2.5343    2.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -3.1749   -3.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
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  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
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  7 23  1  0  0  0  0
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 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8174   -3.8787   -5.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1660    0.5256    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
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 13 18  1  0  0  0  0
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  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
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  7 23  1  0  0  0  0
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  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7606   -2.2191   -5.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008   -2.7393   -4.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9937   -2.3849   -3.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059   -0.9899   -4.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461   -1.5100   -3.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0335    2.1947   -6.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271    1.3890   -5.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4510   -1.0003    0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0614   -3.0319   -0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -0.0519   -5.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6994   -0.1963   -0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531   -1.5899   -0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2207   -1.5114   -0.3527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927    1.1577   -0.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2069    1.7890   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
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  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
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 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8174   -3.8787   -5.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888   -4.3315   -3.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6595    0.4799   -4.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2533    1.5086   -0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6977    0.4939    1.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288   -0.1435   -4.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6994   -0.1963   -0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8932    0.3890    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.2069    1.7890   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
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  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
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 11 32  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8495   -3.8619   -5.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1485   -1.0324   -4.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565   -1.7586   -4.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424   -3.0958    1.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1914   -2.2214   -0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8914   -1.2639   -5.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899   -0.5013   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0654    1.1308   -0.9670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8592   -1.1966   -6.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6361   -0.9020   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -2.1679   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
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 10 14  1  0  0  0  0
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 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8174   -3.8787   -5.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8174   -3.8787   -5.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7477   -2.2308   -5.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8231    0.6819   -5.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6384   -1.1078   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152   -3.2433   -1.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866    0.7264   -4.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877   -1.7488   -1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3712   -1.6053    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069    1.7890   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 16  1  0  0  0  0
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  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
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 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8586   -3.8342   -5.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -2.8398   -4.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938   -3.9383   -4.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0097   -1.9499   -3.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129   -3.0484   -3.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -2.0540   -3.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -3.3296   -1.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707   -3.8634   -2.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3611   -1.6627    3.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462    0.2108    3.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -3.1749   -3.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5836    0.3017    0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6429   -0.4533    2.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8629   -0.8380    1.7475 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230   -0.7587    0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9075   -0.0906    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
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  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
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  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
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  9 27  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.2970   -4.7893   -4.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562   -4.1708   -4.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460   -4.1944   -4.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724   -2.9579   -3.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0298   -2.9815   -3.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293   -2.3630   -3.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1246   -0.3292   -4.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939   -1.6455   -4.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3462    2.8999   -3.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7348    3.6413   -1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -2.3594   -3.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    1.2576   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2871    1.6722   -0.9793 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1660    0.5256    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  5 11  1  0  0  0  0
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  7  8  2  0  0  0  0
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 10 14  1  0  0  0  0
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  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
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 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7477   -2.2308   -5.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605   -3.1225   -4.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4867    1.8301   -4.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9075   -0.0906    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
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  5 11  1  0  0  0  0
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  7  8  2  0  0  0  0
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 10 14  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
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 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8174   -3.8787   -5.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0772    0.8811   -6.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418    0.3812   -5.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1739    3.5284   -2.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7644    3.5947   -0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288   -0.1435   -4.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    1.2576   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2871    1.6722   -0.9793 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -0.1193    0.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735   -4.5890   -5.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1571   -5.3945   -3.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3516   -2.1699   -6.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1140   -3.7791   -2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0355    1.2443   -6.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7714    0.9378   -7.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8422    0.3411   -4.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9443    3.1018   -3.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1986    3.1787   -2.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7600    1.3916   -0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1660    0.5256    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
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 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
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 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8174   -3.8787   -5.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888   -4.3315   -3.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8598   -2.5133   -5.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025   -3.4194   -3.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734   -1.6012   -4.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -2.0540   -3.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6557    1.3983   -4.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418    0.3812   -5.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554    4.0811   -1.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9728    4.3790   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288   -0.1435   -4.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    1.2576   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1354    3.4213   -0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8451    2.2062   -0.1433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -0.1193    0.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735   -4.5890   -5.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5781    1.7265   -5.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233    1.9177   -3.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6361   -0.9020   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -2.1679   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7147    3.1105   -1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2530   -0.4539   -0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7295    1.7867    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1660    0.5256    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
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 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8586   -3.8342   -5.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -2.8398   -4.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938   -3.9383   -4.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0097   -1.9499   -3.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129   -3.0484   -3.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -2.0540   -3.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -3.3296   -1.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707   -3.8634   -2.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066    2.4447    2.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3060    0.1424    3.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -3.1749   -3.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177   -0.0633    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592    1.2526    2.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5127    0.7485    1.1537 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -0.5545   -0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0528    0.1127    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
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 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
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 13 36  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8586   -3.8342   -5.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -2.8398   -4.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938   -3.9383   -4.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0097   -1.9499   -3.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129   -3.0484   -3.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -2.0540   -3.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2520   -1.5437   -4.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311   -2.5861   -4.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370    3.7160   -1.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4591    2.6924   -4.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -3.1749   -3.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    1.2576   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498    2.7223   -2.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0124    1.3871   -2.0481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -0.1193    0.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0885   -4.7165   -5.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6062   -1.1779   -3.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8433   -1.1690   -5.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3497   -1.0494   -3.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -3.0399   -5.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    3.4528   -1.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8348   -4.2335   -3.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8311   -2.6714   -2.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9200    1.4395   -1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1660    0.5256    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
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  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
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  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7606   -2.2191   -5.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008   -2.7393   -4.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7130   -1.3442   -5.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9937   -2.3849   -3.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059   -0.9899   -4.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461   -1.5100   -3.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3235    2.3325   -4.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271    1.3890   -5.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2424   -3.0958    1.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1914   -2.2214   -0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -0.0519   -5.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899   -0.5013   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065   -1.9684    0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8559   -1.7992    0.3538 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654    1.1308   -0.9670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6361   -0.9020   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -2.1679   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -1.0269    1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1871   -1.9080    1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5573    1.7657   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  5 11  1  0  0  0  0
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  7  8  2  0  0  0  0
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 10 14  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 16  1  0  0  0  0
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  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
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  7 23  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8586   -3.8342   -5.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -2.8398   -4.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1129   -3.0484   -3.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -2.0540   -3.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -3.3296   -1.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707   -3.8634   -2.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8489    3.1993   -2.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395    4.0769   -0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -3.1749   -3.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    1.2576   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    2.9942   -1.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2871    1.6722   -0.9793 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -0.1193    0.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6696    1.7020   -0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1660    0.5256    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
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  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
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 14 38  1  0  0  0  0
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 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8586   -3.8342   -5.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -2.8398   -4.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2520   -1.5437   -4.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311   -2.5861   -4.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035    1.2164    3.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5750   -3.1749   -3.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5836    0.3017    0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.9075   -0.0906    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  4  2  0  0  0  0
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  5 11  1  0  0  0  0
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  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
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 10 14  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 16  1  0  0  0  0
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  1 19  1  0  0  0  0
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  4 22  1  0  0  0  0
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  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.2910   -4.7983   -4.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385   -4.4753   -3.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374   -3.9034   -4.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8182   -2.6860   -4.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293   -2.3630   -3.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2977   -2.1605   -3.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0481   -1.7771   -3.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5158    2.7688    2.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6643    2.3335    1.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -1.7405   -4.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5836    0.3017    0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3253    1.7526    1.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5696    1.2910    0.5312 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230   -0.7587    0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9075   -0.0906    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
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  5 11  1  0  0  0  0
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  7  8  2  0  0  0  0
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 10 14  1  0  0  0  0
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 13 15  1  0  0  0  0
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  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
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  7 23  1  0  0  0  0
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  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.2910   -4.7983   -4.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385   -4.4753   -3.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8182   -2.6860   -4.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293   -2.3630   -3.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047   -0.9428   -6.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6758   -0.9591   -5.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0597    4.5916    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6459    3.7153   -1.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -1.7405   -4.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    1.2576   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366    3.5575   -0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8451    2.2062   -0.1433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -0.1193    0.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1660    0.5256    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
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 10 14  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
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  7 23  1  0  0  0  0
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 14 38  1  0  0  0  0
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 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8586   -3.8342   -5.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -2.8398   -4.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1129   -3.0484   -3.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -2.0540   -3.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3721   -3.2651   -5.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311   -2.5861   -4.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3462    2.8999   -3.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7348    3.6413   -1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -3.1749   -3.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    1.2576   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    2.9942   -1.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.6696    1.7020   -0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1660    0.5256    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
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  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8174   -3.8787   -5.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888   -4.3315   -3.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8598   -2.5133   -5.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025   -3.4194   -3.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734   -1.6012   -4.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -2.0540   -3.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6557    1.3983   -4.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418    0.3812   -5.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6540    0.0539    3.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621   -1.5632    4.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288   -0.1435   -4.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5836    0.3017    0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2089   -0.4236    3.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8629   -0.8380    1.7475 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230   -0.7587    0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9075   -0.0906    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
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  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
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  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
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 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
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 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7665   -0.2422   -5.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979    0.6805   -4.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4868   -4.7435   -2.5760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1630   -4.1139   -3.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554    1.5878    4.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3174    1.7885    3.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5468   -3.1315   -4.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177   -0.0633    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4370    0.9116    1.8600 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -0.5545   -0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3385    1.8353    1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0528    0.1127    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
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 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
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 12 35  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.2910   -4.7983   -4.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385   -4.4753   -3.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374   -3.9034   -4.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577   -3.2579   -2.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8182   -2.6860   -4.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293   -2.3630   -3.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047   -0.9428   -6.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6758   -0.9591   -5.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4219    2.2701    3.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325    2.6923    2.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -1.7405   -4.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5836    0.3017    0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1765    1.2697    1.6616 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230   -0.7587    0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9075   -0.0906    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
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 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8586   -3.8342   -5.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0097   -1.9499   -3.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129   -3.0484   -3.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4311   -2.5861   -4.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6272    1.4033    0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4573   -1.0132    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -3.1749   -3.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6994   -0.1963   -0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8930    0.3887    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0885   -4.7165   -5.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6062   -1.1779   -3.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -2.7802   -6.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5777   -4.3082   -5.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2708   -1.5408   -5.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5410    1.1430    2.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2133    2.4083    0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2069    1.7890   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
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  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
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  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
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  7 23  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7606   -2.2191   -5.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008   -2.7393   -4.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0335    2.1947   -6.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271    1.3890   -5.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471   -0.4600    3.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6297    1.9531    4.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -0.0519   -5.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177   -0.0633    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4370    0.9116    1.8600 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -0.5545   -0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0528    0.1127    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  5 11  1  0  0  0  0
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  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
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 10 14  1  0  0  0  0
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 13 15  1  0  0  0  0
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  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
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  7 23  1  0  0  0  0
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  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.2910   -4.7983   -4.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8182   -2.6860   -4.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0481   -1.7771   -3.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6417    3.3830    1.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272    1.2746    2.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -1.7405   -4.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5836    0.3017    0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9075   -0.0906    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
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  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
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 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
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  7 23  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8174   -3.8787   -5.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0418    0.3812   -5.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5365   -0.7397   -0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9589   -3.1779   -0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288   -0.1435   -4.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
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  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
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  7 23  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.2970   -4.7893   -4.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562   -4.1708   -4.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460   -4.1944   -4.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724   -2.9579   -3.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0298   -2.9815   -3.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293   -2.3630   -3.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693   -1.9137   -5.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939   -1.6455   -4.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6530    4.0630    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4912    4.5409   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -2.3594   -3.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7355    2.2380   -0.2213 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5071    0.2159    1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  5 11  1  0  0  0  0
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  1 19  1  0  0  0  0
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  7 23  1  0  0  0  0
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 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.2910   -4.7983   -4.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385   -4.4753   -3.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8182   -2.6860   -4.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5047   -0.9428   -6.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6758   -0.9591   -5.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1120   -0.2863    2.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4645   -1.4777    4.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -1.7405   -4.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8629   -0.8380    1.7475 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230   -0.7587    0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9075   -0.0906    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5 11  1  0  0  0  0
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  7  8  2  0  0  0  0
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 13 15  1  0  0  0  0
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  1 19  1  0  0  0  0
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 14 38  1  0  0  0  0
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 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8586   -3.8342   -5.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -2.8398   -4.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1129   -3.0484   -3.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5126   -5.0323   -2.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707   -3.8634   -2.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4251    4.4997    1.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5669    4.1224   -1.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -3.1749   -3.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2757    1.2821   -0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0218    3.5980   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4794    2.2305    0.1746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0055   -0.4357    1.0542 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4720    2.1709   -0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071    0.2159    1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
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  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
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 11 32  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.2970   -4.7893   -4.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562   -4.1708   -4.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460   -4.1944   -4.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724   -2.9579   -3.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0298   -2.9815   -3.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293   -2.3630   -3.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0079   -3.2774   -1.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989   -2.5834   -2.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0704    3.4285   -3.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2757    1.2821   -0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1011    1.5932   -2.0133 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5071    0.2159    1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
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  5 11  1  0  0  0  0
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  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
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  1 19  1  0  0  0  0
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  7 23  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.2910   -4.7983   -4.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385   -4.4753   -3.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8182   -2.6860   -4.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293   -2.3630   -3.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047   -0.9428   -6.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6758   -0.9591   -5.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370    3.7160   -1.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4591    2.6924   -4.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -1.7405   -4.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    1.2576   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0124    1.3871   -2.0481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3504   -0.1193    0.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1660    0.5256    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  5 11  1  0  0  0  0
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 10 14  1  0  0  0  0
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 13 15  1  0  0  0  0
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  1 19  1  0  0  0  0
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  7 23  1  0  0  0  0
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 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.2910   -4.7983   -4.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8182   -2.6860   -4.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0481   -1.7771   -3.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129    2.3199    3.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6685    2.6494    2.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9258   -1.7405   -4.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5836    0.3017    0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9075   -0.0906    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4  6  1  0  0  0  0
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  5 11  1  0  0  0  0
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  7  8  2  0  0  0  0
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 10 14  1  0  0  0  0
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 13 15  1  0  0  0  0
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  1 19  1  0  0  0  0
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 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.2910   -4.7983   -4.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6758   -0.9591   -5.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974    3.0017   -3.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0970    1.2576   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.8989   -3.0130   -2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7644   -0.3691   -5.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649    2.3102   -4.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1032    2.8854   -2.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1866    4.0188   -3.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3115    2.1796   -4.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4064    3.8911   -3.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0733   -1.0227   -3.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6361   -0.9020   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -2.1679   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9112    3.4290   -1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2530   -0.4539   -0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700    1.2133   -1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1660    0.5256    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7606   -2.2191   -5.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008   -2.7393   -4.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7130   -1.3442   -5.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9937   -2.3849   -3.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059   -0.9899   -4.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461   -1.5100   -3.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0335    2.1947   -6.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271    1.3890   -5.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6629    1.2237    3.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7363    0.8976    2.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -0.0519   -5.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177   -0.0633    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808    0.4939    2.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5127    0.7485    1.1537 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -0.5545   -0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4667   -2.4955   -6.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7173   -3.4195   -3.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5007    1.8453   -7.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1999    1.0016    4.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8283    1.9742    1.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7735   -0.3406   -6.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1177   -0.1460   -4.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4302    0.3815    1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6361   -0.9020   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -2.1679   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2288   -0.5860    2.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1740    0.8404   -0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1036    0.5446    0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0528    0.1127    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7606   -2.2191   -5.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008   -2.7393   -4.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7130   -1.3442   -5.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9937   -2.3849   -3.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059   -0.9899   -4.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461   -1.5100   -3.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0335    2.1947   -6.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271    1.3890   -5.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6272    1.4033    0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4573   -1.0132    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -0.0519   -5.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6994   -0.1963   -0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8930    0.3887    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4624    0.4045    0.4207 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927    1.1577   -0.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4667   -2.4955   -6.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7173   -3.4195   -3.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117   -0.9442   -6.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1086   -2.7943   -2.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5953    1.7923   -4.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6944    1.4377    0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7735   -0.3406   -6.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0267   -1.2341   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9172    0.3451   -1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6361   -0.9020   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -2.1679   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9981    0.6768   -0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   -0.2948    0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659    1.3749    0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069    1.7890   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.2970   -4.7893   -4.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562   -4.1708   -4.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460   -4.1944   -4.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724   -2.9579   -3.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0298   -2.9815   -3.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293   -2.3630   -3.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693   -1.9137   -5.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939   -1.6455   -4.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3611   -1.6627    3.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462    0.2108    3.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -2.3594   -3.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5836    0.3017    0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6429   -0.4533    2.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8629   -0.8380    1.7475 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230   -0.7587    0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4242   -4.6333   -4.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437   -4.6838   -4.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794   -2.4819   -3.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3878   -1.3616   -6.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7297   -2.6826   -4.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2738   -0.8599   -5.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411   -2.4073    3.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9987   -2.1412    2.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0148   -0.4850    4.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3318    0.5653    4.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2223    1.0706    3.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865   -3.1251   -3.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213   -1.6340   -2.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0146    1.0350    1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5353    0.7574    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6361   -0.9020   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -2.1679   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3889    0.2709    2.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803    0.7165   -0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0149   -1.2611    2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075   -0.0906    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 14 16  1  0  0  0  0
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  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
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  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.7606   -2.2191   -5.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008   -2.7393   -4.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7130   -1.3442   -5.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9937   -2.3849   -3.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059   -0.9899   -4.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7419   -0.4830   -4.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230   -0.7539   -5.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4386    0.7849    3.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5622    1.3179    2.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -0.0519   -5.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177   -0.0633    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808    0.4939    2.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5127    0.7485    1.1537 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -0.5545   -0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0528    0.1127    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
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 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 13 15  1  0  0  0  0
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  1 19  1  0  0  0  0
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  3 21  1  0  0  0  0
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  7 23  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.2970   -4.7893   -4.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562   -4.1708   -4.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460   -4.1944   -4.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724   -2.9579   -3.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0298   -2.9815   -3.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293   -2.3630   -3.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0079   -3.2774   -1.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989   -2.5834   -2.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6800    4.1255   -1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0211    3.4286   -3.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -2.3594   -3.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2757    1.2821   -0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3046    1.7650   -1.8452 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0055   -0.4357    1.0542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5071    0.2159    1.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
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  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
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  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
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 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
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  7 23  1  0  0  0  0
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 14 38  1  0  0  0  0
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 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8586   -3.8342   -5.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -2.8398   -4.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1129   -3.0484   -3.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -2.0540   -3.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126   -5.0323   -2.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707   -3.8634   -2.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4160   -2.2750    2.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1816   -2.1926    0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -3.1749   -3.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899   -0.5013   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2955   -1.5498    1.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9055   -1.5266    0.7353 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654    1.1308   -0.9670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5315   -3.3746   -1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1217   -3.3252    2.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7716   -1.8140    3.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4461   -2.2565    2.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9098   -3.2418   -0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2350   -2.1531    0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6361   -0.9020   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -2.1679   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2293   -0.0490    0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032   -1.3557    1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5573    1.7657   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
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 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
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 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
alprenol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.8586   -3.8342   -5.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -2.8398   -4.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938   -3.9383   -4.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0097   -1.9499   -3.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129   -3.0484   -3.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -2.0540   -3.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3721   -3.2651   -5.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311   -2.5861   -4.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1387   -2.7194    0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3722   -1.3491   -1.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750   -3.1749   -3.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6994   -0.1963   -0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6689   -1.4799   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2207   -1.5114   -0.3527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927    1.1577   -0.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3312   -4.5274   -5.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0885   -4.7165   -5.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6062   -1.1779   -3.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -2.7802   -6.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5777   -4.3082   -5.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2708   -1.5408   -5.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9362   -3.6255    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249   -2.8133    1.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2168   -2.6851    0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1786   -2.2204   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4546   -1.2551   -1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178   -0.4634   -2.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348   -4.2335   -3.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8311   -2.6714   -2.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    0.0159   -1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538    0.5383   -0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6361   -0.9020   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -2.1679   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8851   -0.5930    0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   -0.2948    0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881   -1.8710    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069    1.7890   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
$$$$
aminopy
  -OEChem-10202514373D

 34 35  0     0  0  0  0  0  0999 V2000
    3.8978   -0.6175    3.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9851   -1.6564    3.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7596    0.5665    2.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341   -1.5113    2.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7087    0.7117    2.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959   -0.3271    1.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5840   -0.5337   -0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828    0.7812   -0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099   -1.2002    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970    1.8789   -1.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169    2.1465    1.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175   -2.2043   -2.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7282   -1.1801   -1.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7280   -0.1792    0.9629 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3618    1.0566    0.3945 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656   -1.2100   -1.8525 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1509   -2.4121    0.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7167   -0.7312    4.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932   -2.5792    4.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4704    1.3755    3.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2299   -2.3287    2.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6115    1.6393    1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689    2.2167   -1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5248   -2.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006    2.7189   -1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784    2.2123    2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068    3.0982    0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0253    1.9821    1.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3381   -2.6361   -3.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921   -1.7407   -3.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1935   -3.0084   -2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0841   -1.7890   -2.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1607   -1.5688   -0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785   -0.1536   -2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
M  END
$$$$
aminopy
  -OEChem-10202514373D

 34 35  0     1  0  0  0  0  0999 V2000
    3.7158   -3.0559    2.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8393   -2.3104    3.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863   -3.0435    1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8336   -1.5524    2.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5807   -2.2856    0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7041   -1.5400    1.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5249    1.0791   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635    0.2595   -1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1276    0.4192    1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8594    0.4609   -2.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1322   -2.2109   -1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    2.5065    0.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683    3.4857   -0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821   -0.7700    0.6572 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149   -0.9043   -0.6958 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.1406    2.2793    0.0675 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    0.9268    2.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4979   -3.6470    2.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9389   -2.3209    4.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2681   -3.6243    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559   -0.9764    3.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894   -2.2842   -0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1099    0.9914   -3.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7816    1.0440   -2.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626   -0.5043   -2.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5172   -3.0023   -0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558   -2.4035   -0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1143   -2.2432   -2.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6313    3.5386    0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1010    1.8331    0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9881    2.3156    1.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2167    4.3486   -0.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4158    3.6921   -0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4510    3.3502   -1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
M  END
$$$$
aminopy
  -OEChem-10202514373D

 34 35  0     1  0  0  0  0  0999 V2000
    3.8980   -0.6178    3.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6903   -1.2800    3.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546    0.1896    2.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393   -1.1346    3.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0036    0.3350    1.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959   -0.3271    1.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5840   -0.5337   -0.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828    0.7812   -0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099   -1.2002    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970    1.8789   -1.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169    2.1465    1.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9029   -1.1311   -3.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2419   -2.2481   -1.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7280   -0.1792    0.9629 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3618    1.0566    0.3945 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.2656   -1.2100   -1.8525 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1509   -2.4121    0.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7166   -0.7321    4.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5684   -1.9100    4.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9950    0.7048    2.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032   -1.6568    3.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1378    0.9668    0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689    2.2167   -1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5248   -2.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006    2.7189   -1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784    2.2123    2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068    3.0982    0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0253    1.9821    1.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5742   -1.7485   -3.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678   -0.0969   -3.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1228   -1.4806   -3.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818   -2.6725   -2.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596   -3.0509   -0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0426   -1.8277   -0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 21  1  0  0  0  0
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 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.6881   -1.3244   -5.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8966   -2.7276   -4.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.8974   -2.7284   -4.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.6881   -1.3244   -5.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8966   -2.7276   -4.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.8974   -2.7284   -4.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887   -1.3252   -5.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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  7 17  2  0  0  0  0
  8 13  1  0  0  0  0
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 11 14  1  0  0  0  0
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 14 18  1  0  0  0  0
  1 20  1  0  0  0  0
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 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.6881   -1.3244   -5.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8966   -2.7276   -4.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
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 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.8974   -2.7284   -4.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887   -1.3252   -5.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.7911   -3.0210   -5.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
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  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
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 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
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 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
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 10 30  1  0  0  0  0
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 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.2710   -3.7821   -3.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7919   -3.0214   -5.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6799   -2.8835   -2.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2008   -2.1228   -4.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.6881   -1.3244   -5.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9087    4.4113   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.8974   -2.7284   -4.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.8974   -2.7284   -4.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.2174   -4.4827   -3.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
    0.7618   -3.8827   -4.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.8974   -2.7284   -4.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.2174   -4.4827   -3.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
    0.7618   -3.8827   -4.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.6881   -1.3244   -5.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8966   -2.7276   -4.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4609   -3.2655    1.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8059   -2.5803   -0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7008   -2.5663   -6.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899   -0.5013   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.8974   -2.7284   -4.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.7911   -3.0210   -5.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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 16 40  1  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.8974   -2.7284   -4.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.6881   -1.3244   -5.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3561    2.3299    3.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.8974   -2.7284   -4.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.7911   -3.0210   -5.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.2710   -3.7821   -3.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 40  1  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.7911   -3.0210   -5.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.8974   -2.7284   -4.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 16  1  0  0  0  0
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 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.6881   -1.3244   -5.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.6881   -1.3244   -5.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.8974   -2.7284   -4.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
    0.7618   -3.8827   -4.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.6881   -1.3244   -5.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.8974   -2.7284   -4.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.7911   -3.0210   -5.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
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 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.6881   -1.3244   -5.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8966   -2.7276   -4.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.8974   -2.7284   -4.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.7911   -3.0210   -5.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
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  6 19  1  0  0  0  0
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 11 14  1  0  0  0  0
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 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
  1 20  1  0  0  0  0
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 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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   -2.2701   -3.7816   -3.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5945    4.1858   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087    4.4113   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.2710   -3.7821   -3.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.6881   -1.3244   -5.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
    0.7618   -3.8827   -4.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4731   -0.9553    3.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.8974   -2.7284   -4.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887   -1.3252   -5.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9087    4.4113   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.6881   -1.3244   -5.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
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  4  6  2  0  0  0  0
  5 10  1  0  0  0  0
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 11 14  1  0  0  0  0
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 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.7911   -3.0210   -5.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701   -3.7816   -3.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4731   -0.9553    3.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3177   -0.0633    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
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 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.8974   -2.7284   -4.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887   -1.3252   -5.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7018   -2.5669   -6.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.6367   -3.7510   -8.4005 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0528    0.1127    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
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 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.6881   -1.3244   -5.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8966   -2.7276   -4.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5258    0.6052   -0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4663    0.8417    1.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7008   -2.5663   -6.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899   -0.5013   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5573    1.7657   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8 13  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
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 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
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 10 30  1  0  0  0  0
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 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.8974   -2.7284   -4.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887   -1.3252   -5.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9994   -2.3837   -3.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.2710   -3.7821   -3.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.2710   -3.7821   -3.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.6881   -1.3244   -5.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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  1 20  1  0  0  0  0
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  4 23  1  0  0  0  0
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 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.6881   -1.3244   -5.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8966   -2.7276   -4.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7411   -2.1982   -5.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5945    4.1858   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087    4.4113   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7008   -2.5663   -6.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    1.2576   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366    3.5575   -0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6636   -0.5412   -7.4674 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8451    2.2062   -0.1433 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1660    0.5256    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 20  1  0  0  0  0
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 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.8974   -2.7284   -4.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887   -1.3252   -5.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7420   -2.1989   -5.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5945    4.1858   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087    4.4113   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7018   -2.5669   -6.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    1.2576   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366    3.5575   -0.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.1660    0.5256    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  1  0  0  0  0
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 14 18  1  0  0  0  0
  1 20  1  0  0  0  0
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 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.6881   -1.3244   -5.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4663    0.8417    1.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7008   -2.5663   -6.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8333    0.1763    0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.2710   -3.7821   -3.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.8974   -2.7284   -4.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.2174   -4.4827   -3.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
    0.7618   -3.8827   -4.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.6881   -1.3244   -5.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  1  0  0  0  0
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 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.7911   -3.0210   -5.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.8974   -2.7284   -4.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.2174   -4.4827   -3.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
    0.7618   -3.8827   -4.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 13  1  0  0  0  0
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 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
  1 20  1  0  0  0  0
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 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.2174   -4.4827   -3.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.2710   -3.7821   -3.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.7911   -3.0210   -5.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.2710   -3.7821   -3.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.8974   -2.7284   -4.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.6881   -1.3244   -5.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.8974   -2.7284   -4.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.6881   -1.3244   -5.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.8974   -2.7284   -4.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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  1  5  1  0  0  0  0
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 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.6881   -1.3244   -5.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.2174   -4.4827   -3.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.8974   -2.7284   -4.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9589   -3.1779   -0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.8974   -2.7284   -4.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.8974   -2.7284   -4.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.5754   -3.3098   -4.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.6881   -1.3244   -5.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
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 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
  1 20  1  0  0  0  0
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 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
    0.7618   -3.8827   -4.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.6881   -1.3244   -5.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.6881   -1.3244   -5.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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 10 30  1  0  0  0  0
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 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.8974   -2.7284   -4.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 20  1  0  0  0  0
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 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.8974   -2.7284   -4.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5573    2.9716   -1.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0936    2.6638    0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
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 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
  1 20  1  0  0  0  0
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 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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    2.4704    1.5142    2.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7008   -2.5663   -6.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899   -0.5013   -0.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.8974   -2.7284   -4.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
    0.7618   -3.8827   -4.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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 14 18  1  0  0  0  0
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 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.6881   -1.3244   -5.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8966   -2.7276   -4.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.8974   -2.7284   -4.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.7911   -3.0210   -5.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
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 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
  1 20  1  0  0  0  0
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 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.2710   -3.7821   -3.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7919   -3.0214   -5.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7903   -6.1758   -6.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.6881   -1.3244   -5.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.8974   -2.7284   -4.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.2710   -3.7821   -3.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.2174   -4.4827   -3.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7606   -3.8829   -4.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
    0.7618   -3.8827   -4.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
    0.7618   -3.8827   -4.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.6881   -1.3244   -5.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.8974   -2.7284   -4.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -2.8974   -2.7284   -4.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
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 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.2174   -4.4827   -3.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7606   -3.8829   -4.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513   -3.2694   -2.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8268   -2.6696   -4.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613   -4.7893   -4.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293   -2.3630   -3.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4351   -7.2131   -4.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2609    2.0847    0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5624    2.5111    2.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316   -6.0863   -5.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177   -0.0633    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633    1.7619    0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3882   -7.7747   -5.4040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7105    0.3234    1.1035 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2261   -7.5872   -3.4299 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -0.5545   -0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171   -5.1826   -3.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5098   -4.1137   -5.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8989   -3.0358   -2.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6252   -1.9678   -4.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0197    1.8085    1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4755    1.5382   -0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736    3.1553    0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2781    2.2486    2.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6065    3.5934    2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5613    2.2619    2.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0579   -5.9676   -6.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3796   -6.4098   -5.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2456    0.6739    1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6361   -0.9020   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -2.1679   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1294    2.0493    0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1740    0.8404   -0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066   -7.4190   -6.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732   -8.5388   -5.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428    0.0683    1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0528    0.1127    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
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  7 17  2  0  0  0  0
  8 13  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
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 12 35  1  0  0  0  0
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 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
atenolol
  -OEChem-10202514373D

 41 41  0     1  0  0  0  0  0999 V2000
   -1.6881   -1.3244   -5.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8966   -2.7276   -4.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7906   -0.9805   -4.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9992   -2.3838   -3.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7411   -2.1982   -5.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461   -1.5100   -3.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9011   -1.6393   -6.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2609    2.0847    0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5624    2.5111    2.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7008   -2.5663   -6.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177   -0.0633    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.1605   -1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633    1.7619    0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.1385   -0.3269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6636   -0.5412   -7.4674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7105    0.3234    1.1035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9667   -1.8427   -6.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -0.5545   -0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.1720   -2.4770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5590   -0.9070   -6.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7143   -3.4091   -3.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279   -0.2995   -4.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256   -2.7996   -2.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0197    1.8085    1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4755    1.5382   -0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736    3.1553    0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2781    2.2486    2.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6065    3.5934    2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5613    2.2619    2.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0704   -3.5941   -6.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1959   -2.5699   -7.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2264   -1.0359    1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456    0.6739    1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6361   -0.9020   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -2.1679   -0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1294    2.0493    0.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1740    0.8404   -0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7572   -0.4324   -7.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3820    0.1600   -7.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428    0.0683    1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0528    0.1127    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8 13  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
$$$$
caffeine
  -OEChem-10202514373D

 24 25  0     0  0  0  0  0  0999 V2000
    2.9531    0.2069    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8496    0.2842    0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678   -0.1225   -0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3889    0.4309    1.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375   -0.3318   -0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632    0.9363    2.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367   -0.8632   -2.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186    0.2118    1.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773   -0.1716   -0.9644 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1309    0.4946    1.1582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1410   -0.4346   -1.3408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4922    0.1011    0.5967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4822    0.7972    2.5966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560   -0.5979   -1.4251 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0292    0.2930    0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6219    2.0291    2.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5493    0.5200    2.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568    0.6191    3.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1416   -1.9505   -2.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8252   -0.5628   -3.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320   -0.4021   -3.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2264    1.2153    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4991   -0.5154    0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7658    0.0127    2.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  1 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
M  END
$$$$
