view test-data/rxn_maker_output1.sdf @ 1:65316a9205f5 draft default tip

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
author bgruening
date Mon, 27 Jul 2020 11:33:10 -0400
parents ad2b25cca758
children
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 13 15  1  0
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  8  3  1  0
M  END
$$$$

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
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 11 12  1  0
 12 13  3  0
 11  6  1  0
M  END
$$$$

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
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 16 17  3  0
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M  END
$$$$

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
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 12  7  1  0
M  END
$$$$

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
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  8  3  1  0
M  END
$$$$

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
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 16 17  3  0
 15 10  1  0
M  END
$$$$

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
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 16 17  1  0
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M  END
$$$$

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
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    6.2517    0.1494    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
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 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
  8  3  1  0
M  END
$$$$

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
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    6.3728   -0.0408    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
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  8  9  1  0
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  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  8  3  1  0
M  END
$$$$

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
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    5.3482   -0.4549    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
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  6  7  1  0
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  8  9  1  0
  9 10  2  0
  9 11  2  0
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 12 13  1  0
 13 14  1  0
 14 15  1  0
  8  3  1  0
M  END
$$$$

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
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   -0.7467   -1.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7852   -1.6031    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
  8  3  1  0
M  END
$$$$

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
    5.8798   -0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4319    0.3584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5996    2.2003    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0
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  5  6  1  1
  6  7  1  0
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 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  3  0
 17 12  1  0
M  END
$$$$

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0367   -2.9824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0289   -1.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  3  0
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 13 14  1  6
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
  8  3  1  0
M  END
$$$$

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0367   -2.9824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  3  0
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  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
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 12 13  1  0
 13 14  1  6
 14 15  1  0
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 16 17  2  0
 16 18  1  0
  8  3  1  0
M  END
$$$$

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
    5.8798   -0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4319    0.3584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0
 18 19  3  0
 17 12  1  0
M  END
$$$$

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
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 13 16  1  0
 16 17  2  0
 16 18  1  0
  8  3  1  0
M  END
$$$$

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$

     RDKit          2D

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M  END
$$$$

     RDKit          2D

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M  END
$$$$

     RDKit          2D

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M  END
$$$$

     RDKit          2D

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M  END
$$$$

     RDKit          2D

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M  END
$$$$

     RDKit          2D

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M  END
$$$$

     RDKit          2D

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M  END
$$$$

     RDKit          2D

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M  END
$$$$

     RDKit          2D

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M  END
$$$$

     RDKit          2D

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M  END
$$$$

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$

     RDKit          2D

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M  END
$$$$

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$

     RDKit          2D

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M  END
$$$$

     RDKit          2D

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M  END
$$$$

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$

     RDKit          2D

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M  END
$$$$

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$

     RDKit          2D

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  1  2  3  0
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 17 19  1  0
 19 20  2  0
  8  3  1  0
 20 14  1  0
M  END
$$$$

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
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    2.5597    2.3732    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
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 20 21  1  0
  8  3  1  0
 20 15  1  0
M  END
$$$$

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
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    3.7027    2.2384    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
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 19 14  1  0
M  END
$$$$

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
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  1  2  3  0
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 19 20  1  0
  8  3  1  0
 19 14  1  0
M  END
$$$$

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.2592   -2.7902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  3  0
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 20 14  1  0
M  END
$$$$

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
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 20 14  1  0
M  END
$$$$

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
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  8  3  1  0
M  END
$$$$

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
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 13 14  1  0
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  8  3  1  0
M  END
$$$$

     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
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  1  2  3  0
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 12 13  1  0
 13 14  1  0
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M  END
$$$$

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
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 17 13  1  0
M  END
$$$$

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
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 14 15  1  0
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 14  9  1  0
M  END
$$$$

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
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 14  9  1  0
M  END
$$$$

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
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 14  9  1  0
M  END
$$$$

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
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 14  9  1  0
M  END
$$$$

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
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  8  3  1  0
M  END
$$$$

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
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    4.3432   -1.1541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
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 17 18  1  0
  8  3  1  0
 18 14  1  0
M  END
$$$$

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
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  1  2  3  0
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 17 18  1  0
  8  3  1  0
 16 12  1  0
M  END
$$$$

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
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 15 17  1  0
  8  3  1  0
 17 12  1  0
M  END
$$$$

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
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  1  2  3  0
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 16 17  1  0
  8  3  1  0
 17 13  1  0
M  END
$$$$

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
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  8  3  1  0
 18 12  1  0
M  END
$$$$

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
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 17 18  1  0
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 18 13  1  0
M  END
$$$$

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
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 18 12  1  0
M  END
$$$$

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
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 18 13  1  0
M  END
$$$$

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
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 17 12  1  0
M  END
$$$$

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
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  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
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  8  9  1  0
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 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  8  3  1  0
 17 13  1  0
M  END
$$$$

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
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    4.8165    1.9657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666    1.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
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  8  9  1  0
  9 10  2  0
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 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
  8  3  1  0
 18 12  1  0
M  END
$$$$

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.4427   -2.7269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720   -1.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7059    0.6010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4912    1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
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  8  9  1  0
  9 10  2  0
  9 11  2  0
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 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  8  3  1  0
 18 13  1  0
M  END
$$$$

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -0.1987   -3.2437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1284   -2.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4141   -2.5727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
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  5  6  2  0
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  9 10  2  0
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 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 17 18  1  0
  8  3  1  0
 16 12  1  0
M  END
$$$$

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -0.8079   -3.2387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7232   -2.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3432   -1.1541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
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  9 10  2  0
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 14 13  1  1
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 16 17  1  0
 17 18  1  0
  8  3  1  0
 18 14  1  0
M  END
$$$$

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
    5.7922   -0.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3956   -0.3974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
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 10 11  2  0
 11 12  1  0
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 13 14  1  0
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 15 16  1  0
 16 17  3  0
  5 18  1  0
 18 19  2  0
 18 20  1  0
 15 10  1  0
M  END
$$$$

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
    6.4030    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2417   -0.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  3  4  1  0
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 19 20  3  0
 18 13  1  0
M  END
$$$$

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
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 19 20  3  0
 18 13  1  0
M  END
$$$$

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
    5.1993    1.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9715    0.8039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  2  4  1  0
  4  5  2  0
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 17 18  2  0
 18 19  1  0
 19 20  3  0
 18 13  1  0
M  END
$$$$

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
    5.4737    0.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1605    0.1448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8762    0.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3075    2.4695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
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  9 10  1  0
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 19 20  3  0
 18 13  1  0
M  END
$$$$

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.7748    1.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6025    0.6974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
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 18 20  1  0
 14  9  1  0
M  END
$$$$

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
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   -1.5773   -0.2410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5590   -3.4680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  7 10  1  0
 10 11  2  0
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 13 14  1  0
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 16 17  3  0
 15 10  1  0
M  END
$$$$

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
    6.2517   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8116    0.2700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1342    2.9853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  3  0
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M  END
$$$$

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.5935   -2.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1369   -2.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 10  1  0
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M  END
$$$$

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
    8.2464    1.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1274    0.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
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   -2.0216   -0.4398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  1  0
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 14  9  1  0
M  END
$$$$

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
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 14  9  1  0
M  END
$$$$

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
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 14 15  2  0
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M  END
$$$$

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
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 13 15  1  0
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M  END
$$$$

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
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  8  3  1  0
M  END
$$$$

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
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 16 17  1  0
  8  3  1  0
M  END
$$$$

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
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 16 17  1  0
  8  3  1  0
M  END
$$$$

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
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  8  3  1  0
M  END
$$$$

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
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  8  3  1  0
M  END
$$$$

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
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  8  3  1  0
M  END
$$$$

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
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 14 15  1  0
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  8  3  1  0
M  END
$$$$

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
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 21  2  1  0
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M  END
$$$$

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
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 17 12  1  0
M  END
$$$$

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
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  6 20  1  0
 20 21  2  0
 21  3  1  0
 17 12  1  0
M  END
$$$$

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
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 18 19  2  0
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 19 14  1  0
M  END
$$$$

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
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 18 19  2  0
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 19 14  1  0
M  END
$$$$

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
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 18 19  2  0
  8  3  1  0
 19 14  1  0
M  END
$$$$

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
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 18 19  2  0
  8  3  1  0
 19 14  1  0
M  END
$$$$

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
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 19 14  1  0
M  END
$$$$

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
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  8  3  1  0
 19 14  1  0
M  END
$$$$

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
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 13  8  1  0
M  END
$$$$

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0
  4  5  2  0
  4  6  2  0
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 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  3  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 12  7  1  0
M  END
$$$$

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0
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  2 15  1  0
 15 16  1  0
 12  7  1  0
M  END
$$$$

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
    5.8607   -1.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4788   -0.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  3  4  2  3
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 17 18  1  0
 18 19  1  0
 14  9  1  0
M  END
$$$$

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
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    6.5144    0.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0
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 13 14  1  0
 14 15  2  0
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 16 17  2  0
 17 18  1  0
 18 19  3  0
 17 12  1  0
M  END
$$$$

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
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  1  2  3  0
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  3  4  2  0
  4  5  1  0
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 13 14  1  0
 13 15  2  3
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 16 17  1  0
  8  3  1  0
 17 15  1  0
M  END
$$$$

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
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  1  2  3  0
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 19 20  2  0
  8  3  1  0
 20 15  1  0
M  END
$$$$

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
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  8  3  1  0
 20 15  1  0
M  END
$$$$

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
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  1  2  3  0
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  8  3  1  0
 20 15  1  0
M  END
$$$$

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
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  1  2  3  0
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 19 20  2  0
  8  3  1  0
 20 15  1  0
M  END
$$$$

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
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    3.5214    1.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
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 19 20  2  0
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 20 15  1  0
M  END
$$$$

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
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  1  2  3  0
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M  END
$$$$

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
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  1  2  3  0
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 13 14  1  0
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  8  3  1  0
M  END
$$$$

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
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  1  2  3  0
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M  END
$$$$

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
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  8  3  1  0
M  END
$$$$

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
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 11 12  2  0
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M  END
$$$$

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
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    3.0576   -1.8765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 13 18  1  0
 18 19  1  0
  8  3  1  0
M  END
$$$$

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.5207   -1.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793   -0.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
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  6  7  1  0
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  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  3  0
 15 10  1  0
M  END
$$$$

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.3880    2.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1373    1.3394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2291   -0.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4522    2.6775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
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  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
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 12 13  2  0
 13 14  1  0
 14 15  2  0
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 16 17  2  0
 17 18  1  0
 18 19  3  0
 17 12  1  0
M  END
$$$$

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.9057   -1.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8432   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807    0.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9020    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844   -1.3150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6121    3.0297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
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 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  3  0
 14  9  1  0
M  END
$$$$

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.7226    3.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9593    1.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7949    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0695   -2.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017    0.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6694   -2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
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  7 10  1  0
 10 11  2  0
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 13 14  1  0
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 16 17  3  0
  5 18  1  0
 18 19  1  0
 18 20  1  0
 15 10  1  0
M  END
$$$$

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.7226    3.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9593    1.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0017    0.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6694   -2.7935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
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 10 11  2  0
 11 12  1  0
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 13 14  1  0
 14 15  2  0
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 16 17  3  0
  5 18  1  0
 18 19  1  0
 18 20  1  0
 15 10  1  0
M  END
$$$$

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
    6.3746    1.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3439    0.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  2  0
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 17 18  2  0
 18 19  1  0
 19 20  3  0
 18 13  1  0
M  END
$$$$

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
    5.7922   -0.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3956   -0.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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 16 17  3  0
  5 18  1  0
 18 19  1  0
 18 20  2  0
 15 10  1  0
M  END
$$$$

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
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    2.5914   -1.7544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
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  9 10  2  0
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 12 13  1  0
 13 14  1  0
 14 15  1  0
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 16 17  1  0
 13 18  1  0
 18 19  2  0
 18 20  1  0
  8  3  1  0
M  END
$$$$

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
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   -2.2528   -1.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3982   -0.0984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
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 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
  8  3  1  0
M  END
$$$$

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0263   -2.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0282   -1.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4434   -3.2778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
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  2 10  1  0
 10 11  1  0
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 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  3  0
  9  4  1  0
 19 14  1  0
M  END
$$$$

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.5621   -2.7304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6194   -1.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7636    1.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3443   -1.6082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
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  3  4  2  0
  4  5  1  0
  5  6  2  0
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 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
  8  3  1  0
M  END
$$$$

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
   -0.2947   -3.0692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3569   -2.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7601    2.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0502   -1.8980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8846   -0.0582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
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  9 10  2  0
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 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
  8  3  1  0
M  END
$$$$

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.2543    2.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107    1.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 16 17  2  0
 17 18  1  0
 18 19  3  0
 17 12  1  0
M  END
$$$$

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.5754   -2.8104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954   -1.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  3  0
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 13 16  1  0
 16 17  1  0
  8  3  1  0
M  END
$$$$

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
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    2.7185   -0.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  1  0
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 14  9  1  0
M  END
$$$$

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
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 21 16  1  0
M  END
$$$$

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
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 21 16  1  0
M  END
$$$$

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
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 14  9  1  0
M  END
$$$$

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
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 17 18  3  0
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M  END
$$$$

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
    6.1011    0.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 10  1  0
M  END
$$$$

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
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  8  3  1  0
M  END
$$$$

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
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 17 18  3  0
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M  END
$$$$

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
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  4  5  2  0
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 13 14  2  0
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 18 19  1  0
 19 20  3  0
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M  END
$$$$

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
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 13 14  1  0
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 17 18  1  0
 18 19  3  0
 17 12  1  0
M  END
$$$$

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
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  1  2  3  0
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  3  4  2  0
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 16 17  1  0
 17 18  2  0
 17 19  1  0
  8  3  1  0
M  END
$$$$

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
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 19 20  3  0
 18 13  1  0
M  END
$$$$

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
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    4.2886   -0.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  2  0
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 13 14  1  0
 14 15  3  0
 13  8  1  0
M  END
$$$$

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
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 14  9  1  0
M  END
$$$$

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
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 21 15  1  0
M  END
$$$$

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
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 21 15  1  0
M  END
$$$$

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
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  1  2  3  0
  2  3  1  0
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 17 18  2  0
 18 19  1  0
 19 20  2  0
  8  3  1  0
 20 15  1  0
M  END
$$$$

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
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 19 20  3  0
 18 13  1  0
M  END
$$$$

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
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 13 14  1  0
 14 15  1  0
  8  3  1  0
M  END
$$$$

     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
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 12  7  1  0
M  END
$$$$

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
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  5  7  2  0
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 10 11  2  0
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 13 14  1  0
 14 15  3  0
 13  8  1  0
M  END
$$$$

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
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  1  2  3  0
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 19 20  1  6
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 19 14  1  0
M  END
$$$$

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
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  1  2  3  0
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 20 14  1  0
M  END
$$$$

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
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 21  3  1  0
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M  END
$$$$

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
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 19 14  1  0
M  END
$$$$

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
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  1  2  3  0
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 16 17  1  0
 17 18  1  0
  8  3  1  0
 18 14  2  0
M  END
$$$$

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
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 15 16  1  0
  8  3  1  0
 16 14  1  0
M  END
$$$$

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
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    4.3432   -1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
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  5  6  2  0
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 13 14  1  0
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 17 18  1  0
  8  3  1  0
 18 14  1  0
M  END
$$$$

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
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  2  4  1  0
  4  5  1  6
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 16 17  3  0
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 18 19  2  0
 18 20  1  0
 15 10  1  0
M  END
$$$$

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
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 18 20  1  0
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M  END
$$$$

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
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 11 12  1  0
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 11  6  1  0
M  END
$$$$

     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
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 12 13  2  3
 13 14  1  0
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M  END
$$$$

     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
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 12 13  1  0
 13 14  2  0
  8  3  1  0
M  END
$$$$

     RDKit          2D

 21 24  0  0  0  0  0  0  0  0999 V2000
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  8  3  1  0
 17 13  1  0
 21 13  1  0
 20 15  1  0
M  END
$$$$

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.3219   -2.6176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  3  0
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 18 19  1  0
  8  3  1  0
 19 13  1  0
M  END
$$$$

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.3219   -2.6176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  3  0
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 18 19  1  0
  8  3  1  0
 19 13  1  0
M  END
$$$$

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.6106   -2.6839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  3  0
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  3  4  2  0
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  5  6  2  0
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 13 12  1  6
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 17 18  2  0
  8  3  1  0
 17 13  1  0
M  END
$$$$

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.6231   -2.7826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  3  0
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 13 12  1  1
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 14 15  1  0
 15 16  1  0
 16 17  1  0
  8  3  1  0
 17 13  1  0
M  END
$$$$

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.6106   -2.6839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985   -1.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  3  0
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 13 12  1  1
 13 14  1  0
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 16 17  1  0
 17 18  1  6
  8  3  1  0
 17 13  1  0
M  END
$$$$

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
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   -1.1385   -1.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  3  0
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 17 18  1  0
 18 19  1  1
  8  3  1  0
 18 13  1  0
M  END
$$$$

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
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 18 20  1  0
  8  3  1  0
 17 13  1  0
M  END
$$$$

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
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 13 12  1  1
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 17 18  1  1
  8  3  1  0
 17 13  1  0
M  END
$$$$

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
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  1  2  3  0
  2  3  1  0
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 18 19  1  6
  8  3  1  0
 18 13  1  0
M  END
$$$$

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
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    1.0871   -1.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
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  3  4  2  0
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 16 17  1  0
 17 18  2  0
  8  3  1  0
 17 13  1  0
M  END
$$$$

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.6106   -2.6839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0871   -1.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
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  9 10  2  0
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 13 12  1  6
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 16 17  1  0
 17 18  1  6
  8  3  1  0
 17 13  1  0
M  END
$$$$

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
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    4.5357    0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6912    2.4978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
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  8  9  1  0
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 13 12  1  1
 13 14  1  0
 14 15  1  0
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 16 17  1  0
 17 18  1  0
 18 19  1  1
  8  3  1  0
 18 13  1  0
M  END
$$$$

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
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    4.2607    1.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
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  3  4  2  0
  4  5  1  0
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 20 21  2  0
  8  3  1  0
 15 13  1  0
 21 16  1  0
M  END
$$$$

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.6106   -2.6839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  3  0
  2  3  1  0
  3  4  2  0
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 13 12  1  6
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  8  3  1  0
 17 13  1  0
M  END
$$$$

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
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 18 19  1  6
  8  3  1  0
 18 13  1  0
M  END
$$$$

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
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  1  2  3  0
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  4  5  1  0
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 12 13  1  0
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 13 16  1  0
 16 17  1  0
  8  3  1  0
 17 13  1  0
M  END
$$$$

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -6.9889   -0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 19  1  0
 19 20  1  0
 20  6  1  0
 16 11  1  0
M  END
$$$$

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
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 16 17  3  0
  5 18  1  0
 18 19  1  0
 19  5  1  0
 15 10  1  0
M  END
$$$$

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
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    1.3397   -1.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
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 17 18  1  0
  8  3  1  0
 18 13  1  0
M  END
$$$$

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -1.1213    0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997   -0.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2594   -1.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  3  4  1  0
  4  5  2  0
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 17 18  1  0
 18  2  1  0
 12  7  1  0
M  END
$$$$

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
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  4  5  2  0
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 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  2  1  0
 12  7  1  0
M  END
$$$$

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
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  8  3  1  0
 21 13  1  0
 21 16  1  0
M  END
$$$$

     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
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  8  3  1  0
 16 13  1  0
 17 13  1  0
M  END
$$$$

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
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 18 20  1  0
  8  3  1  0
 17 13  1  0
M  END
$$$$

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
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  1  2  3  0
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 18 19  1  0
  8  3  1  0
 19 13  1  0
M  END
$$$$

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
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  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  8  3  1  0
 16 13  1  0
M  END
$$$$

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
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    1.7025    0.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
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 17 18  2  0
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 19 20  2  0
 20 21  1  0
  8  3  1  0
 21 13  1  0
 20 15  1  0
M  END
$$$$

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.0925    3.3703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0672    1.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  3  0
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 13 14  1  0
 15 14  1  6
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 16 17  1  0
 18 17  1  6
 18 19  1  0
  8  3  1  0
 18 13  1  0
 19 15  1  0
M  END
$$$$

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
    5.8031   -0.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3596    0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  2  0
 17 18  1  0
 18 19  3  0
 17 12  1  0
M  END
$$$$

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.7388    0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6667   -0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 19  2  0
 14  9  1  0
M  END
$$$$

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
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 18 19  1  0
 18 20  1  0
 15 10  1  0
M  END
$$$$

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
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 19 20  3  0
 18 13  1  0
M  END
$$$$

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.3266   -2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0516   -1.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8702    2.4324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  3  0
 16 11  1  0
M  END
$$$$

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.1255   -2.9876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528   -1.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8007   -1.4901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9281   -0.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2142    1.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6662    0.9440    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4296   -0.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6843   -2.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3982   -0.0984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  2  0
 18 20  1  0
  8  3  1  0
M  END
$$$$

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -0.2287   -2.7777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768   -1.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9350   -1.3589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0831   -0.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2631    0.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530    1.1415    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3647    2.5515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1152    1.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6733    0.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8215   -0.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432   -0.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0332   -1.3008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914   -1.7544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 13 18  1  0
 18 19  2  0
 18 20  1  0
  8  3  1  0
M  END
$$$$

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
    6.0141    0.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5501    0.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5352   -0.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844   -1.8503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0564   -1.1970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7343   -2.3343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0810    0.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8716   -0.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865   -1.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7996    0.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7848    1.2142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3208    0.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059    1.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910    3.0966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  3  0
 16 11  1  0
M  END
$$$$

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
    4.9451   -0.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7636   -1.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1910   -1.7255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7612   -2.5555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610    0.2267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5912   -0.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1638   -0.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3734    0.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1919    1.4430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6194    1.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3443    1.6082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718    1.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  3  0
  3 16  1  0
 16 17  1  0
 16 18  2  0
 13  8  1  0
M  END
$$$$

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.7255    1.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306    0.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7185   -0.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7223    0.2666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418   -0.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4367   -1.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9600    2.7670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
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 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  3  0
 14  9  1  0
M  END
$$$$

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
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   -1.3569   -2.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7601    2.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
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 12 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  2  0
 16 18  1  0
  8  3  1  0
M  END
$$$$

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.5621   -2.7304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6194   -1.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3734   -0.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7726    1.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2001    1.1644    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7636    1.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
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 12 13  1  0
 13 14  1  6
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
  8  3  1  0
M  END
$$$$

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.2543    2.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107    1.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    0.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0971   -1.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6581    2.5133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  1
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
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 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  3  0
 17 12  1  0
M  END
$$$$

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.8762    0.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5132   -0.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503   -2.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2244    3.0155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
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  5  6  1  6
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
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 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  3  0
 17 12  1  0
M  END
$$$$

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.7041    2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    0.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1082    2.3734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  1
  5  7  1  0
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  8  9  2  0
  8 10  2  0
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 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  3  0
 16 11  1  0
M  END
$$$$

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
    5.8031   -0.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3596    0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6529   -2.1693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3391    3.0089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  2  0
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  9 10  2  0
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 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  3  0
 17 12  1  0
M  END
$$$$

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.7388    0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6667   -0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9219    2.0936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051    1.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  6
  5  6  1  0
  6  7  2  0
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 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  3  0
  4 17  1  0
 17 18  1  0
 17 19  2  0
 14  9  1  0
M  END
$$$$

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.7226    3.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9593    1.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0017    0.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6694   -2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  6
  6  7  1  0
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  7 10  1  0
 10 11  2  0
 11 12  1  0
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 13 14  1  0
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 16 17  3  0
  5 18  1  0
 18 19  1  0
 18 20  1  0
 15 10  1  0
M  END
$$$$

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.7388    0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6667   -0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  2  0
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 10 11  1  0
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  4 17  1  0
 17 18  2  0
 17 19  1  0
 14  9  1  0
M  END
$$$$

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.7748    1.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6025    0.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  2  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  2  0
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 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  3  0
 18 13  1  0
M  END
$$$$

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.7226    3.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9593    1.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7949    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0017    0.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6694   -2.7935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  3  0
  5 18  1  0
 18 19  1  0
 18 20  1  0
 15 10  1  0
M  END
$$$$

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
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   -1.1906   -1.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7595   -1.4038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6025   -0.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7748   -1.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
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 12 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  2  0
 18 20  1  0
  8  3  1  0
M  END
$$$$

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
    5.4692   -0.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1998   -1.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9304   -1.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1620    2.5581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
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 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  3  0
 18 13  1  0
M  END
$$$$

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
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    5.3439    0.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3641   -1.2219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  2  0
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 10 11  2  0
 10 12  2  0
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 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  3  0
 18 13  1  0
M  END
$$$$

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
    5.7922   -0.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3956   -0.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2233   -1.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  6
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  7 10  1  0
 10 11  2  0
 11 12  1  0
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 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  3  0
  5 18  1  0
 18 19  1  0
 18 20  2  0
 15 10  1  0
M  END
$$$$

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
    5.7922   -0.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3956   -0.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2233   -1.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267   -0.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6544   -1.7215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  6
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 10 11  2  0
 11 12  1  0
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 13 14  1  0
 14 15  2  0
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 16 17  3  0
  5 18  1  0
 18 19  2  0
 18 20  1  0
 15 10  1  0
M  END
$$$$

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
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   -2.2528   -1.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9281   -0.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1435    1.8806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
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  8  9  1  0
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 13 14  1  0
 14 15  1  0
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 16 17  1  6
 16 18  1  0
 18 19  2  0
 18 20  1  0
  8  3  1  0
M  END
$$$$

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
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  1  2  3  0
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 16 17  1  0
 13 18  1  0
 18 19  2  0
 18 20  1  0
  8  3  1  0
M  END
$$$$

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
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  1  2  3  0
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  3  4  2  0
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  5  6  2  0
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 17 18  2  0
 17 19  1  0
  8  3  1  0
M  END
$$$$

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
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  1  2  3  0
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  3  4  2  0
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 12 13  1  0
 13 14  1  1
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 13 17  1  0
 17 18  2  0
 17 19  1  0
  8  3  1  0
M  END
$$$$

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
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    4.5501    0.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 16 17  1  0
 17 18  3  0
 16 11  1  0
M  END
$$$$

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
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 16 17  1  0
 16 18  2  0
 13  8  1  0
M  END
$$$$

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
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 16 17  2  0
 16 18  1  0
  8  3  1  0
M  END
$$$$

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
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  8  3  1  0
M  END
$$$$

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
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 18 19  3  0
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M  END
$$$$

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
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  4 17  1  0
 17 18  2  0
 17 19  1  0
 14  9  1  0
M  END
$$$$

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
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    1.6221   -1.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0141   -0.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
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  3  4  2  0
  4  5  1  0
  5  6  2  0
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 12 13  1  0
 13 14  2  0
 13 15  1  0
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 15 17  1  0
 17 18  1  0
  8  3  1  0
M  END
$$$$

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.5621   -2.7304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6194   -1.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7636    1.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7718   -1.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
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  8  9  1  0
  9 10  2  0
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 12 13  1  0
 13 14  1  1
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  2  0
  8  3  1  0
M  END
$$$$

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.7198    2.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3481    1.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1879    0.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -0.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6047    0.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561   -1.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2394   -1.8883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2845   -2.2180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1901    1.9266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785    1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7648    2.2562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  6
  7  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  3  0
 18 13  1  0
M  END
$$$$

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.2543    2.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107    1.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    0.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971   -1.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1998   -2.6091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2015    0.0435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2081    1.6174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8818    0.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6118    1.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581    2.5133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  6
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
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 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  3  0
 17 12  1  0
M  END
$$$$

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.5621   -2.7304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6194   -1.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5912    0.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2001    1.1644    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612    2.5555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3610   -0.2267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1910    1.7255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3725    0.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7636    1.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7718   -1.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3443   -1.6082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
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  8  9  1  0
  9 10  2  0
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 12 13  1  0
 13 14  1  1
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
  8  3  1  0
M  END
$$$$

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.8858    0.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8973   -0.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9432    1.4062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2582    0.6211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5051   -0.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936   -1.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0109    3.1183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
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 15 16  1  0
 16 17  3  0
 15 10  1  0
M  END
$$$$

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.0008   -1.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312   -0.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8470    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4775    0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9518    2.6714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6909    1.4478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
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 11 12  2  0
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 13 14  3  0
  2 15  1  0
 15 16  1  0
 15 17  2  0
 12  7  1  0
M  END
$$$$

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
    5.1564    2.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334    1.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0
 18 19  3  0
 17 12  1  0
M  END
$$$$

     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
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    3.6429    0.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  3  0
 16 11  1  0
M  END
$$$$

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
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  2 15  1  0
 15 16  2  0
 15 17  1  0
 12  7  1  0
M  END
$$$$

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
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    3.8603    1.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
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 17 18  2  0
 18 19  1  0
 19 20  3  0
 18 13  1  0
M  END
$$$$

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
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    3.9836   -1.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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 18 19  1  0
 18 20  2  0
 15 10  1  0
M  END
$$$$

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
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    3.9836   -1.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 20  1  0
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M  END
$$$$

     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
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 17 18  2  0
 17 19  1  0
 14  9  1  0
M  END
$$$$

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.3892   -3.0354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167   -1.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 13  1  0
  8  3  1  0
M  END
$$$$

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
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M  END
$$$$

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
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 13 14  1  0
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 13  8  1  0
M  END
$$$$

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
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   -0.8665    2.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1970    3.0589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
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 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  3  0
 14  9  1  0
M  END
$$$$

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
    6.3728    0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9249    0.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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 13 14  2  0
 14 15  1  0
 15 16  3  0
 14  9  1  0
M  END
$$$$

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
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  1  2  3  0
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 19 20  2  0
  8  3  1  0
 20 15  1  0
M  END
$$$$

     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
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 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  3  0
 12  7  1  0
M  END
$$$$

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
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    3.5782    1.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
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 14 15  2  0
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 16 17  2  0
 17 18  1  0
 18 19  2  0
  8  3  1  0
 19 14  1  0
M  END
$$$$

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000