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M  END
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$$$$

     RDKit          2D

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M  END
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$$$$

     RDKit          2D

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  7  8  2  3
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M  END
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$$$$

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
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 12 13  1  0
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 15 16  1  0
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M  END
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$$$$

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
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$$$$

     RDKit          2D

  1  0  0  0  0  0  0  0  0  0999 V2000
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M  END
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     RDKit          2D

 13 12  0  0  0  0  0  0  0  0999 V2000
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     RDKit          2D

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     RDKit          2D

  1  0  0  0  0  0  0  0  0  0999 V2000
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     RDKit          2D

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M  END
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M  END
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$$$$

     RDKit          2D

 44 47  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <group_A>  (15) 
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>  <group_V>  (15) 
1

$$$$

     RDKit          2D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
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$$$$

     RDKit          2D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
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$$$$

     RDKit          2D

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M  END
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$$$$

     RDKit          2D

  5  4  0  0  0  0  0  0  0  0999 V2000
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M  CHG  1   2  -1
M  END
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$$$$

     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
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1

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1

$$$$

     RDKit          2D

  1  0  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <group_A>  (21) 
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1

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$$$$

     RDKit          2D

  9  8  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
M  END
>  <group_A>  (22) 
0

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1

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1

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>  <group_V>  (22) 
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$$$$

     RDKit          2D

  6  5  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  3  4  1  0
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M  END
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1

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1

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1

>  <group_R>  (23) 
1

>  <group_S>  (23) 
1

>  <group_V>  (23) 
1

$$$$

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0
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  4  5  1  0
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  9 10  2  0
 10 11  1  0
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 13 14  2  0
 14  6  1  0
 14  9  1  0
M  END
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>  <group_S>  (24) 
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>  <group_V>  (24) 
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$$$$

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  2 11  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
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  7  8  1  0
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  9 10  2  0
 10  4  1  0
 11 12  2  0
 11 13  1  0
M  END
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1

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1

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$$$$

     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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  5 18  1  0
  6  7  1  0
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  8 11  1  0
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 11 12  1  0
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 14 15  1  0
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 16  7  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22  3  1  0
M  END
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1

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1

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1

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1

$$$$

     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
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  4  5  1  0
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  6  7  2  0
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  9 10  1  0
 10 11  2  0
 11  6  1  0
M  END
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$$$$

     RDKit          2D

  8  7  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
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M  END
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>  <group_S>  (28) 
0

>  <group_V>  (28) 
0

$$$$

     RDKit          2D

  5  4  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
M  CHG  3   3  -1   4  -1   5  -1
M  END
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1

>  <group_B>  (29) 
1

>  <group_C>  (29) 
1

>  <group_D>  (29) 
1

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>  <group_H>  (29) 
0

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>  <group_R>  (29) 
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>  <group_S>  (29) 
1

>  <group_V>  (29) 
1

$$$$

     RDKit          2D

  1  0  0  0  0  0  0  0  0  0999 V2000
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M  CHG  1   1   2
M  END
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1

>  <group_C>  (30) 
1

>  <group_D>  (30) 
1

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0

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>  <group_N>  (30) 
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>  <group_R>  (30) 
1

>  <group_S>  (30) 
1

>  <group_V>  (30) 
1

$$$$

     RDKit          2D

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  1  2  1  0
  2  3  1  0
  2 14  2  3
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11  5  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 17 19  2  3
 19 20  1  0
 20 21  1  0
M  END
>  <group_A>  (31) 
1

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$$$$

     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

  1  0  0  0  0  0  0  0  0  0999 V2000
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     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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     RDKit          2D

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M  END
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$$$$

     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

  1  0  0  0  0  0  0  0  0  0999 V2000
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     RDKit          2D

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     RDKit          2D

  5  4  0  0  0  0  0  0  0  0999 V2000
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     RDKit          2D

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 44 48  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2   8   1  16  -1
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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

  5  4  0  0  0  0  0  0  0  0999 V2000
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     RDKit          2D

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     RDKit          2D

  8  7  0  0  0  0  0  0  0  0999 V2000
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$$$$

     RDKit          2D

 10  9  0  0  0  0  0  0  0  0999 V2000
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$$$$

     RDKit          2D

  1  0  0  0  0  0  0  0  0  0999 V2000
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$$$$

     RDKit          2D

 13 12  0  0  0  0  0  0  0  0999 V2000
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     RDKit          2D

  2  1  0  0  0  0  0  0  0  0999 V2000
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$$$$

     RDKit          2D

  1  0  0  0  0  0  0  0  0  0999 V2000
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M  END
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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

  4  3  0  0  0  0  0  0  0  0999 V2000
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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

  5  4  0  0  0  0  0  0  0  0999 V2000
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  4  3  0  0  0  0  0  0  0  0999 V2000
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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

  5  4  0  0  0  0  0  0  0  0999 V2000
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     RDKit          2D

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$$$$

     RDKit          2D

 14 13  0  0  0  0  0  0  0  0999 V2000
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$$$$

     RDKit          2D

  4  3  0  0  0  0  0  0  0  0999 V2000
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$$$$

     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

  1  0  0  0  0  0  0  0  0  0999 V2000
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$$$$

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
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$$$$

     RDKit          2D

  6  5  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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  4  6  1  0
M  END
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$$$$

     RDKit          2D

  7  6  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
  2  5  1  0
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M  CHG  1   2   1
M  END
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$$$$

     RDKit          2D

 10  9  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  2  8  1  0
  3  4  1  0
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  8  9  2  0
  8 10  1  0
M  END
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$$$$

     RDKit          2D

 22 21  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0
  2  3  1  0
  2 19  1  0
  3  4  1  0
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 13 14  1  0
 14 15  1  0
 16 17  1  0
 16 18  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
M  CHG  2  20   1  22  -1
M  END
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$$$$

     RDKit          2D

 23 23  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0
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  2 20  1  0
  3  4  1  0
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 11 12  1  0
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 13 14  1  0
 14 15  1  0
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 15 19  1  0
 16 17  1  0
 16 18  2  0
 19 12  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
M  CHG  2  21   1  23  -1
M  END
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$$$$

     RDKit          2D

  7  6  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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M  END
>  <group_A>  (351) 
1

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1

>  <group_D>  (351) 
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>  <group_V>  (351) 
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$$$$

     RDKit          2D

 13 12  0  0  0  0  0  0  0  0999 V2000
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 11 12  2  0
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M  END
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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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M  END
>  <group_A>  (425) 
1

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0

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>  <group_R>  (425) 
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>  <group_S>  (425) 
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>  <group_V>  (425) 
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$$$$

     RDKit          2D

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M  END
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1

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0

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>  <group_R>  (426) 
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>  <group_S>  (426) 
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>  <group_V>  (426) 
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$$$$

     RDKit          2D

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M  END
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0

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>  <group_V>  (427) 
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$$$$

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M  CHG  1  49   1
M  END
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$$$$

     RDKit          2D

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M  END
>  <group_A>  (429) 
1

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0

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>  <group_D>  (429) 
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1

$$$$

     RDKit          2D

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M  END
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1

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$$$$

     RDKit          2D

  8  7  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0
  2  5  1  0
  2  7  1  0
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M  CHG  1   2   1
M  END
>  <group_A>  (431) 
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>  <group_S>  (431) 
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$$$$

     RDKit          2D

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M  END
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1

>  <group_B>  (432) 
1

>  <group_C>  (432) 
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0

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

  1  0  0  0  0  0  0  0  0  0999 V2000
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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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$$$$

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     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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$$$$

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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$$$$

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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$$$$

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M  CHG  2  27  -1  31   1
M  END
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$$$$

     RDKit          2D

  7  6  0  0  0  0  0  0  0  0999 V2000
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$$$$

     RDKit          2D

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M  END
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$$$$

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$$$$

     RDKit          2D

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$$$$

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     RDKit          2D

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     RDKit          2D

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  9  8  0  0  0  0  0  0  0  0999 V2000
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     RDKit          2D

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     RDKit          2D

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   -7.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -1.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5000   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -0.1340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    1.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    1.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000   -1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3660   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0000    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    2.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055    2.8366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2024    3.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1160    4.2215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9820    3.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7251    4.3906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3184    5.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7251    6.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7197    6.3222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1374    7.0267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1428    6.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7361    6.0086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3239    5.1996    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
  2  8  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 33 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 51  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 41  1  0
 50 44  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 38  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 55 58  1  0
M  CHG  5   7  -1  31  -1  35  -1  57  -1  58  -1
M  END
>  <group_A>  (663) 
1

>  <group_B>  (663) 
0

>  <group_C>  (663) 
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>  <group_D>  (663) 
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>  <group_R>  (663) 
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>  <group_S>  (663) 
0

>  <group_V>  (663) 
0

$$$$

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.7321    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9511   -0.3090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5388    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9511    1.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0000    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  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  3  1  0
 14 10  1  0
M  END
>  <group_A>  (664) 
0

>  <group_B>  (664) 
1

>  <group_C>  (664) 
1

>  <group_D>  (664) 
0

>  <group_G>  (664) 
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>  <group_H>  (664) 
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>  <group_J>  (664) 
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>  <group_L>  (664) 
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>  <group_M>  (664) 
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0

>  <group_R>  (664) 
0

>  <group_S>  (664) 
0

>  <group_V>  (664) 
1

$$$$

     RDKit          2D

  8  8  0  0  0  0  0  0  0  0999 V2000
   -0.0000   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660    1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    0.0000    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  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  2  1  0
M  END
>  <group_A>  (665) 
1

>  <group_B>  (665) 
0

>  <group_C>  (665) 
0

>  <group_D>  (665) 
0

>  <group_G>  (665) 
1

>  <group_H>  (665) 
0

>  <group_J>  (665) 
0

>  <group_L>  (665) 
0

>  <group_M>  (665) 
0

>  <group_N>  (665) 
0

>  <group_P>  (665) 
0

>  <group_R>  (665) 
0

>  <group_S>  (665) 
1

>  <group_V>  (665) 
0

$$$$

     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
   -0.8660   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    0.0000    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  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  3  1  0
M  END
>  <group_A>  (666) 
1

>  <group_B>  (666) 
1

>  <group_C>  (666) 
1

>  <group_D>  (666) 
0

>  <group_G>  (666) 
0

>  <group_H>  (666) 
0

>  <group_J>  (666) 
0

>  <group_L>  (666) 
0

>  <group_M>  (666) 
0

>  <group_N>  (666) 
0

>  <group_P>  (666) 
0

>  <group_R>  (666) 
0

>  <group_S>  (666) 
0

>  <group_V>  (666) 
1

$$$$

     RDKit          2D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.7321    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    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  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
M  END
>  <group_A>  (667) 
1

>  <group_B>  (667) 
0

>  <group_C>  (667) 
0

>  <group_D>  (667) 
0

>  <group_G>  (667) 
0

>  <group_H>  (667) 
0

>  <group_J>  (667) 
0

>  <group_L>  (667) 
0

>  <group_M>  (667) 
0

>  <group_N>  (667) 
0

>  <group_P>  (667) 
0

>  <group_R>  (667) 
0

>  <group_S>  (667) 
0

>  <group_V>  (667) 
0

$$$$

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -0.8660   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7321   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  7  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12  7  1  0
 13 14  2  0
 13 15  1  0
M  CHG  2  13   1  15  -1
M  END
>  <group_A>  (668) 
1

>  <group_B>  (668) 
0

>  <group_C>  (668) 
0

>  <group_D>  (668) 
0

>  <group_G>  (668) 
0

>  <group_H>  (668) 
0

>  <group_J>  (668) 
0

>  <group_L>  (668) 
0

>  <group_M>  (668) 
0

>  <group_N>  (668) 
0

>  <group_P>  (668) 
0

>  <group_R>  (668) 
0

>  <group_S>  (668) 
0

>  <group_V>  (668) 
0

$$$$

     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.8660   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5981   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  6  1  0
  3  4  2  0
  3  5  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11  6  1  0
 12 13  2  0
 12 14  1  0
M  CHG  2  12   1  14  -1
M  END
>  <group_A>  (669) 
1

>  <group_B>  (669) 
0

>  <group_C>  (669) 
0

>  <group_D>  (669) 
0

>  <group_G>  (669) 
0

>  <group_H>  (669) 
0

>  <group_J>  (669) 
0

>  <group_L>  (669) 
0

>  <group_M>  (669) 
0

>  <group_N>  (669) 
0

>  <group_P>  (669) 
0

>  <group_R>  (669) 
0

>  <group_S>  (669) 
0

>  <group_V>  (669) 
0

$$$$

     RDKit          2D

  9  8  0  0  0  0  0  0  0  0999 V2000
    6.0622   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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     RDKit          2D

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M  CHG  2  12   1  23   1
M  END
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     RDKit          2D

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$$$$

     RDKit          2D

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     RDKit          2D

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M  END
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     RDKit          2D

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M  END
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$$$$

     RDKit          2D

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M  END
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$$$$

     RDKit          2D

 12 11  0  0  0  0  0  0  0  0999 V2000
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M  CHG  1   3   1
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>  <group_A>  (718) 
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$$$$

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  CHG  1   7   1
M  END
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     RDKit          2D

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     RDKit          2D

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$$$$

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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     RDKit          2D

  4  3  0  0  0  0  0  0  0  0999 V2000
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 17  7  1  0
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 18  5  1  0
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M  END
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$$$$

     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
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  6  7  1  0
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 16  7  1  0
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 22  3  1  0
M  END
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$$$$

     RDKit          2D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.7321    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4641    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2 11  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 11 12  2  0
 11 13  1  0
M  END
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1

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$$$$

     RDKit          2D

 36 37  0  0  0  0  0  0  0  0999 V2000
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   -0.8660    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4641    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8660    0.5000    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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
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 12 20  1  0
 13 14  1  0
 14 15  2  0
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 29 24  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
M  CHG  2  17  -1  18   1
M  END
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$$$$

     RDKit          2D

 40 41  0  0  0  0  0  0  0  0999 V2000
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   10.3923    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2583   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9904   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8564   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8564   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7224   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7224   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8564   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3564   -2.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3564   -2.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3660   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2 19  2  3
  3  4  2  3
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 10  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
 25 26  2  3
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  2  3
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 32  1  0
M  END
>  <group_A>  (920) 
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>  <group_B>  (920) 
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>  <group_C>  (920) 
0

>  <group_D>  (920) 
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>  <group_H>  (920) 
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>  <group_L>  (920) 
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>  <group_M>  (920) 
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>  <group_N>  (920) 
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>  <group_P>  (920) 
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>  <group_R>  (920) 
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>  <group_S>  (920) 
0

>  <group_V>  (920) 
0

$$$$

     RDKit          2D

 66 67  0  0  0  0  0  0  0  0999 V2000
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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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$$$$

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$$$$

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$$$$

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$$$$

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$$$$

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$$$$

     RDKit          2D

  5  4  0  0  0  0  0  0  0  0999 V2000
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M  END
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$$$$

     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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     RDKit          2D

  7  6  0  0  0  0  0  0  0  0999 V2000
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$$$$

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$$$$

     RDKit          2D

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$$$$

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$$$$

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$$$$

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$$$$

     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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M  END
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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

  8  8  0  0  0  0  0  0  0  0999 V2000
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M  END
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$$$$

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
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$$$$

     RDKit          2D

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M  END
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$$$$

     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
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M  END
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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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M  END
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$$$$

     RDKit          2D

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>  <group_A>  (1006) 
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0

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>  <group_P>  (1006) 
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>  <group_R>  (1006) 
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>  <group_S>  (1006) 
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>  <group_V>  (1006) 
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$$$$

     RDKit          2D

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M  END
>  <group_A>  (1007) 
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>  <group_V>  (1007) 
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$$$$

     RDKit          2D

  9  8  0  0  0  0  0  0  0  0999 V2000
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     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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M  END
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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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M  END
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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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M  END
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$$$$

     RDKit          2D

  5  4  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
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  2  5  1  0
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$$$$

     RDKit          2D

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M  END
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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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M  END
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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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

     RDKit          2D

  6  5  0  0  0  0  0  0  0  0999 V2000
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M  END
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$$$$

     RDKit          2D

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

     RDKit          2D

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M  END
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$$$$

     RDKit          2D

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

     RDKit          2D

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$$$$

     RDKit          2D

 22 22  0  0  0  0  0  0  0  0999 V2000
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$$$$

     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
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$$$$

     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
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$$$$

     RDKit          2D

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M  END
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$$$$

     RDKit          2D

 43 46  0  0  0  0  0  0  0  0999 V2000
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$$$$

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$$$$

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$$$$

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$$$$

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$$$$

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$$$$

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$$$$

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$$$$

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
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$$$$

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
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$$$$

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
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$$$$

     RDKit          2D

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M  END
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     RDKit          2D

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     RDKit          2D

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>  <group_A>  (1103) 
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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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     RDKit          2D

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M  CHG  1   7   1
M  END
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$$$$

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$$$$

     RDKit          2D

  4  3  0  0  0  0  0  0  0  0999 V2000
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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

  7  6  0  0  0  0  0  0  0  0999 V2000
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$$$$

     RDKit          2D

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     RDKit          2D

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$$$$

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

  4  3  0  0  0  0  0  0  0  0999 V2000
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$$$$

     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
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     RDKit          2D

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$$$$

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     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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     RDKit          2D

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M  END
>  <group_A>  (1198) 
0

>  <group_B>  (1198) 
1

>  <group_C>  (1198) 
1

>  <group_D>  (1198) 
0

>  <group_G>  (1198) 
0

>  <group_H>  (1198) 
0

>  <group_J>  (1198) 
0

>  <group_L>  (1198) 
0

>  <group_M>  (1198) 
0

>  <group_N>  (1198) 
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>  <group_P>  (1198) 
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>  <group_R>  (1198) 
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>  <group_S>  (1198) 
0

>  <group_V>  (1198) 
1

$$$$

     RDKit          2D

 46 45  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <group_A>  (1199) 
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$$$$

     RDKit          2D

 59 58  0  0  0  0  0  0  0  0999 V2000
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    8.5000   -3.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  1  0
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 23 39  1  0
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 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
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 39 40  1  0
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 54 55  1  0
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 57 58  1  0
 57 59  1  0
M  CHG  2  28  -1  37  -1
M  END
>  <group_A>  (1200) 
0

>  <group_B>  (1200) 
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1

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$$$$

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
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  4  5  1  0
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  5  8  1  0
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  8 10  1  0
 10 11  1  0
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 12 13  1  0
 12  3  1  0
M  END
>  <group_A>  (1201) 
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1

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1

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>  <group_N>  (1201) 
0

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0

>  <group_R>  (1201) 
0

>  <group_S>  (1201) 
0

>  <group_V>  (1201) 
1

$$$$

     RDKit          2D

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  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
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  9 10  2  0
 10  4  1  0
M  CHG  1   3   1
M  END
>  <group_A>  (1202) 
0

>  <group_B>  (1202) 
1

>  <group_C>  (1202) 
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>  <group_D>  (1202) 
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>  <group_G>  (1202) 
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>  <group_H>  (1202) 
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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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$$$$

     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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$$$$

     RDKit          2D

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     RDKit          2D

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$$$$

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  27  -1  31   1
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$$$$

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$$$$

     RDKit          2D

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$$$$

     RDKit          2D

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$$$$

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M  CHG  1  13   1
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     RDKit          2D

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$$$$

     RDKit          2D

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M  CHG  2  25  -1  29   1
M  END
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$$$$

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$$$$

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    4.1294   -6.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7172   -7.2749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4 31  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 30  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 20  1  0
 30  5  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  2  0
 34  2  1  0
M  END
>  <group_A>  (1404) 
0

>  <group_B>  (1404) 
0

>  <group_C>  (1404) 
0

>  <group_D>  (1404) 
0

>  <group_G>  (1404) 
0

>  <group_H>  (1404) 
0

>  <group_J>  (1404) 
0

>  <group_L>  (1404) 
0

>  <group_M>  (1404) 
0

>  <group_N>  (1404) 
0

>  <group_P>  (1404) 
0

>  <group_R>  (1404) 
0

>  <group_S>  (1404) 
0

>  <group_V>  (1404) 
1

$$$$
