example_compounds.sdf

168691 CHEMBL318804
  -OEChem-08072111262D

 39 43  0     0  0  0  0  0  0999 V2000
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    6.0624   -3.5156    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 19 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
$$$$
86358 CHEMBL162
  -OEChem-08072111262D

 37 44  0     1  0  0  0  0  0999 V2000
   -6.4686   -1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7296   -1.6093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7296   -2.6142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3375   -4.2552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679   -3.1216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5165   -3.8827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9946   -2.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9190   -1.6093    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.8567   -2.1772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6952   -0.6296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311   -0.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132   -0.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3589   -3.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 36 37  1  0  0  0  0
M  END
$$$$
575087 CHEMBL576683
  -OEChem-08072111262D

 38 42  0     1  0  0  0  0  0999 V2000
   -0.8653   -0.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7350    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 38  1  0  0  0  0
M  END
$$$$
575065 CHEMBL571484
  -OEChem-08072111262D

 36 40  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
575047 CHEMBL568937
  -OEChem-08072111262D

 36 40  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
575012 CHEMBL571056
  -OEChem-08072111262D

 35 38  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
574947 CHEMBL583042
  -OEChem-08072111262D

 35 38  0     1  0  0  0  0  0999 V2000
   -0.8653   -0.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
574890 CHEMBL572157
  -OEChem-08072111262D

 35 38  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
574823 CHEMBL571031
  -OEChem-08072111262D

 34 37  0     1  0  0  0  0  0999 V2000
    4.3390    2.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
574810 CHEMBL565460
  -OEChem-08072111262D

 33 36  0     1  0  0  0  0  0999 V2000
    1.0179   -8.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 33  1  0  0  0  0
M  END
$$$$
574805 CHEMBL577193
  -OEChem-08072111262D

 33 36  0     1  0  0  0  0  0999 V2000
   -0.8653   -0.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
574889 CHEMBL569869
  -OEChem-08072111262D

 33 36  0     1  0  0  0  0  0999 V2000
   -0.8653   -0.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0581   -2.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
574780 CHEMBL572162
  -OEChem-08072111262D

 33 36  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
574880 CHEMBL584754
  -OEChem-08072111262D

 33 36  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
574838 CHEMBL571038
  -OEChem-08072111262D

 33 36  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
574809 CHEMBL565459
  -OEChem-08072111262D

 32 35  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
574964 CHEMBL569181
  -OEChem-08072111262D

 37 40  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
574881 CHEMBL572361
  -OEChem-08072111262D

 34 37  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
574870 CHEMBL570366
  -OEChem-08072111262D

 33 36  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
574822 CHEMBL571030
  -OEChem-08072111262D

 36 39  0     1  0  0  0  0  0999 V2000
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 31 32  1  0  0  0  0
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 33 36  1  0  0  0  0
M  END
$$$$
574963 CHEMBL576048
  -OEChem-08072111262D

 35 38  0     1  0  0  0  0  0999 V2000
   -0.8653   -0.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 31 35  1  0  0  0  0
M  END
$$$$
574936 CHEMBL568483
  -OEChem-08072111262D

 35 38  0     1  0  0  0  0  0999 V2000
    2.5973   -0.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4655   -0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3323   -0.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2005   -0.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2020    0.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3353    1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670    1.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025    1.5026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 25 26  1  0  0  0  0
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 31 33  1  0  0  0  0
 12 34  1  0  0  0  0
  4 35  1  0  0  0  0
M  END
$$$$
250364 CHEMBL359106
  -OEChem-08072111262D

 19 21  0     0  0  0  0  0  0999 V2000
    3.1582    0.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2003    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -0.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500   -0.8066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7428    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7428   -0.0042    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4131   -1.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6395   -2.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4340   -0.9043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4318    0.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123    1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5515    2.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4099    1.9928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4649    3.5024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852    3.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9739    2.8637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0905    4.6439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  2  1  0  0  0  0
  2 12  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
$$$$
307979 CHEMBL361708
  -OEChem-08072111262D

 19 21  0     0  0  0  0  0  0999 V2000
    3.1582    0.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2003    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -0.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500   -0.8066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7428    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7428   -0.0042    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4131   -1.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6395   -2.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4340   -0.9043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4318    0.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4123    1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749    2.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0208    2.7695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4823    3.7248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623    3.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5528    2.5063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143    4.1630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
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  2 12  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
$$$$
370070 CHEMBL220054
  -OEChem-08072111262D

 31 34  0     1  0  0  0  0  0999 V2000
   -0.7674   -2.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1785   -1.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889   -0.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880   -0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1727   -1.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7624   -2.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1677   -1.4165    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3133    0.9519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5008    1.5428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065    0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2577    1.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5689    2.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5705    2.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8797    1.2572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0673    0.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7521    3.9356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7411    3.7258    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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 27 31  1  0  0  0  0
M  END
$$$$
370069 CHEMBL220897
  -OEChem-08072111262D

 31 34  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
575055 CHEMBL570111
  -OEChem-08072111262D

 37 41  0     1  0  0  0  0  0999 V2000
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 31 32  2  0  0  0  0
 32 37  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
$$$$
370040 CHEMBL375544
  -OEChem-08072111262D

 30 33  0     1  0  0  0  0  0999 V2000
   -0.7674   -2.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1785   -1.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889   -0.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880   -0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3133    0.9519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5008    1.5428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
574915 CHEMBL571722
  -OEChem-08072111262D

 37 41  0     1  0  0  0  0  0999 V2000
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    0.8675   -0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0581   -2.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666   -3.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 36 37  1  0  0  0  0
M  END
$$$$
370065 CHEMBL219790
  -OEChem-08072111262D

 31 34  0     1  0  0  0  0  0999 V2000
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M  END
$$$$
370057 CHEMBL219849
  -OEChem-08072111262D

 30 33  0     1  0  0  0  0  0999 V2000
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  8 12  2  0  0  0  0
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 10 11  1  0  0  0  0
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 28 30  1  0  0  0  0
M  END
$$$$
574905 CHEMBL582829
  -OEChem-08072111262D

 35 38  0     1  0  0  0  0  0999 V2000
   -0.8653   -0.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7350    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0581   -2.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$
370099 CHEMBL220112
  -OEChem-08072111262D

 30 33  0     1  0  0  0  0  0999 V2000
    1.4910    5.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3756    2.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318    1.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
$$$$
370039 CHEMBL222249
  -OEChem-08072111262D

 29 32  0     0  0  0  0  0  0999 V2000
   -0.7674   -2.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1785   -1.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889   -0.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880   -0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7624   -2.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1677   -1.4165    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3133    0.9519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5008    1.5428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065    0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2577    1.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5689    2.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8797    1.2572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0673    0.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1586    3.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7521    3.9356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1531    2.9170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7411    3.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7356    3.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3243    4.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3188    4.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7306    3.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1419    2.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1414    2.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5537    1.6936    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7256    3.3191    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8 12  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 27  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
$$$$
370046 CHEMBL222465
  -OEChem-08072111262D

 33 36  0     1  0  0  0  0  0999 V2000
   -0.7674   -2.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1785   -1.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889   -0.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880   -0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1727   -1.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7624   -2.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1677   -1.4165    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3133    0.9519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5008    1.5428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065    0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2577    1.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5689    2.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5705    2.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8797    1.2572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0673    0.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1586    3.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7521    3.9356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1531    2.9170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7411    3.7258    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -5.7356    3.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1420    2.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3347    4.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9282    5.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5218    6.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5279    6.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344    5.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348    4.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1255    7.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0410    7.7931    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2101    6.9883    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7231    8.3061    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8 12  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  2  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 29  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
$$$$
620576 CHEMBL1092754
  -OEChem-08072111262D

 34 38  0     0  0  0  0  0  0999 V2000
    2.9888    2.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6851    1.3196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780    0.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6940   -0.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7405    0.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675   -0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -1.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7403   -1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7409   -2.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781   -3.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058   -3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037   -1.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8830   -4.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194   -5.0069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7515   -4.9983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564   -5.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6249   -6.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298   -7.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082   -1.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9874   -1.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021   -2.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9069   -3.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4031   -2.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1525   -2.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1034   -2.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3071   -1.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5600   -0.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6071   -1.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7322   -0.7739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9505   -3.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 33  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 32  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 34  1  0  0  0  0
M  END
$$$$
370035 CHEMBL374677
  -OEChem-08072111262D

 30 33  0     1  0  0  0  0  0999 V2000
   -0.7674   -2.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1785   -1.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889   -0.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880   -0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1727   -1.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7624   -2.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1677   -1.4165    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3133    0.9519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5008    1.5428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065    0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2577    1.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5689    2.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5705    2.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8797    1.2572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0673    0.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1586    3.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7521    3.9356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1531    2.9170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7411    3.7258    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -5.7356    3.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1420    2.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3347    4.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9282    5.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5218    6.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5279    6.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344    5.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348    4.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1255    7.3907    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8 12  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 17  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 29  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
$$$$
370129 CHEMBL220320
  -OEChem-08072111262D

 27 30  0     0  0  0  0  0  0999 V2000
    5.1934   -1.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3969   -0.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6547    0.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992    0.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859   -0.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2378   -1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9570    0.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055    0.5894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633    1.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4726    2.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118    0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  1  0  0  0  0
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 21 26  2  0  0  0  0
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 22 23  2  0  0  0  0
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 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
$$$$
201833 CHEMBL332551
  -OEChem-08072111262D

 22 25  0     0  0  0  0  0  0999 V2000
    6.2996    0.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2996   -0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3260   -1.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3442   -0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3442    0.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3260    1.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886    0.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7088    1.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484    1.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846   -1.0117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196   -1.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9816    2.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  2  0  0  0  0
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  4 15  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 15  2  0  0  0  0
  8 16  1  0  0  0  0
 16 20  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
$$$$
126856 CHEMBL80837
  -OEChem-08072111262D

 26 28  0     0  0  0  0  0  0999 V2000
    2.5998   -1.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026   -0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8680    1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052    1.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3446    1.5014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2081   -0.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2079    0.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9429    0.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  5 26  1  0  0  0  0
M  END
$$$$
370068 CHEMBL373628
  -OEChem-08072111262D

 29 32  0     1  0  0  0  0  0999 V2000
    2.1164    3.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    2.5451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7318    1.5936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3756    2.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5831    3.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5346    4.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2807    3.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0732    2.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196    2.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4726    2.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633    1.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055    0.5894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118    0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1753   -0.0979    0.0000 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  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 11 13  1  0  0  0  0
 13 17  1  0  0  0  0
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 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 22  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 23 28  2  0  0  0  0
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 24 25  2  0  0  0  0
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 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
$$$$
370032 CHEMBL221109
  -OEChem-08072111262D

 27 30  0     0  0  0  0  0  0999 V2000
   -6.6422   -4.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9001   -4.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9445   -4.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4828   -3.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2790   -2.0255    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2025   -5.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3075   -6.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3935   -6.7302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8170   -4.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7321   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6502   -2.5922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8 12  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  2  0  0  0  0
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 15 18  1  0  0  0  0
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 20 21  1  0  0  0  0
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 22 27  2  0  0  0  0
 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
$$$$
370062 CHEMBL220272
  -OEChem-08072111262D

 28 31  0     0  0  0  0  0  0999 V2000
    5.4900    4.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439    5.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7924    4.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4241    2.5451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4726    2.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633    1.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055    0.5894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118    0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 21  1  0  0  0  0
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 18 22  1  0  0  0  0
 22 27  2  0  0  0  0
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 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
$$$$
127465 CHEMBL78779
  -OEChem-08072111262D

 26 28  0     0  0  0  0  0  0999 V2000
    2.5998   -1.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026   -0.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052    1.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    1.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3446    1.5014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408   -0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2081   -0.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2079    0.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0752    1.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9429    0.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8080    1.4989    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5996    1.4979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6026    2.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 12  2  0  0  0  0
  2  3  1  0  0  0  0
  3  8  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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 10 11  2  0  0  0  0
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 17 18  2  0  0  0  0
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 17 20  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
$$$$
370082 CHEMBL220110
  -OEChem-08072111262D

 24 27  0     0  0  0  0  0  0999 V2000
   -0.7674   -2.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1785   -1.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889   -0.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880   -0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1727   -1.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7624   -2.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1677   -1.4165    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3133    0.9519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5008    1.5428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065    0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2577    1.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6568    2.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  3  8  1  0  0  0  0
  8 12  2  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
$$$$
412025 CHEMBL437943
  -OEChem-08072111262D

 24 27  0     1  0  0  0  0  0999 V2000
    3.0145   -1.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258   -0.2052    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3095    0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    0.9615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    1.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571    2.6558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705    1.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6563    0.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513    0.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9816   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3143    0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3605    1.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429    1.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552    2.0893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6460   -0.5391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561   -1.6950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0235   -2.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7136   -3.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3777   -4.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3617   -3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6816   -2.9801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0075   -2.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7 15  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 14  2  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 24  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
$$$$
603516 CHEMBL599224
  -OEChem-08072111262D

 27 30  0     0  0  0  0  0  0999 V2000
   -0.0145    6.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8791    5.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7465    6.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8762    4.5135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7422    4.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7393    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704    2.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0043    3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072    4.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    1.5031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358    1.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679    1.5134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    1.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726    1.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2240    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8170    2.5999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8140    2.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1472    3.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2015    1.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5073    0.5143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8730    2.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748    0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6038   -0.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 27  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 21  1  0  0  0  0
 17 18  2  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
$$$$
395709 CHEMBL235345
  -OEChem-08072111262D

 29 33  0     1  0  0  0  0  0999 V2000
   -7.2118    4.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2407    5.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5442    4.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8216    3.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7955    3.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4892    3.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1251    2.6481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7102    1.8371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2956    3.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2228    2.2125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4949    1.2503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2280    2.1113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182    1.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8485   -1.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320   -0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
$$$$
603518 CHEMBL599428
  -OEChem-08072111262D

 32 36  0     0  0  0  0  0  0999 V2000
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
M  END
$$$$
370024 CHEMBL220343
  -OEChem-08072111262D

 27 30  0     0  0  0  0  0  0999 V2000
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  2  0  0  0  0
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  8 12  2  0  0  0  0
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M  END
$$$$