
  Marvin  05261001282D          

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M  END
>  <Activity>
1

>  <MOL_ID>
24

$$$$

  Marvin  05261001282D          

 18 20  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
40

$$$$

  Marvin  05261001282D          

 21 26  0  0  1  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
69

$$$$

  Marvin  05261001282D          

 19 21  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
78

$$$$

  Marvin  05261001282D          

  5  4  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
94

$$$$

  Marvin  05261001282D          

 21 22  0  0  0  0            999 V2000
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M  END
>  <Activity>
0

>  <MOL_ID>
126

$$$$

  Marvin  05261001282D          

 23 27  0  0  0  0            999 V2000
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M  SDT   1 MRV_IMPLICIT_H                                        
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M  END
>  <Activity>
1

>  <MOL_ID>
143

$$$$

  Marvin  05261001282D          

  6  5  0  0  1  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
157

$$$$

  Marvin  05261001282D          

 20 22  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
161

$$$$

  Marvin  05261001282D          

 20 23  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
193

$$$$

  Marvin  05261001282D          

 28 30  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
7045

$$$$

  Marvin  05261001282D          

 12 12  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
213

$$$$

  Marvin  05261001282D          

 19 20  0  0  0  0            999 V2000
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M  END
>  <Activity>
0

>  <MOL_ID>
222

$$$$

  Marvin  05261001282D          

 38 40  0  0  0  0            999 V2000
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M  CHG  1  22   1
M  END
>  <Activity>
1

>  <MOL_ID>
246

$$$$

  Marvin  05261001282D          

 24 27  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
256

$$$$

  Marvin  05261001282D          

  7  8  0  0  1  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
281

$$$$

  Marvin  05261001282D          

 15 17  0  0  0  0            999 V2000
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 14 15  1  0  0  0  0
  2 15  1  0  0  0  0
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M  END
>  <Activity>
1

>  <MOL_ID>
292

$$$$

  Marvin  05261001282D          

  7  6  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
309

$$$$

  Marvin  05261001282D          

  9  9  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
317

$$$$

  Marvin  05261001282D          

 19 20  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
395

$$$$

  Marvin  05261001282D          

 17 19  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
419

$$$$

  Marvin  05261001282D          

 15 17  0  0  0  0            999 V2000
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M  END
>  <Activity>
0

>  <MOL_ID>
423

$$$$

  Marvin  05261001282D          

 20 20  0  0  0  0            999 V2000
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M  END
>  <Activity>
0

>  <MOL_ID>
354

$$$$

  Marvin  05261001282D          

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 34 62  1  0  0  0  0
M  CHG  8   1   1   2   1   3   1   4   1  29  -1  33  -1  55  -1  59  -1
M  END
>  <Activity>
1

>  <MOL_ID>
895

$$$$

  Marvin  05261001282D          

 20 21  0  0  0  0            999 V2000
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M  END
>  <Activity>
0

>  <MOL_ID>
471

$$$$

  Marvin  05261001282D          

 30 33  0  0  1  0            999 V2000
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 29 30  2  0  0  0  0
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M  END
>  <Activity>
1

>  <MOL_ID>
546

$$$$

  Marvin  05261001282D          

 21 22  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
565

$$$$

  Marvin  05261001282D          

 11 10  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
591

$$$$

  Marvin  05261001282D          

 10 10  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
995

$$$$

  Marvin  05261001282D          

 13 12  0  0  0  0            999 V2000
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M  END
>  <Activity>
0

>  <MOL_ID>
632

$$$$

  Marvin  05261001282D          

 11 10  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
690

$$$$

  Marvin  05261001282D          

  4  3  0  0  0  0            999 V2000
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M  END
>  <Activity>
0

>  <MOL_ID>
754

$$$$

  Marvin  05261001282D          

 10  9  0  0  0  0            999 V2000
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M  END
>  <Activity>
0

>  <MOL_ID>
766

$$$$

  Marvin  05261001282D          

 14 15  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
791

$$$$

  Marvin  05261001282D          

 19 20  0  0  0  0            999 V2000
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M  END
>  <Activity>
0

>  <MOL_ID>
796

$$$$

  Marvin  05261001282D          

 31 34  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
803

$$$$

  Marvin  05261001282D          

 21 23  0  0  0  0            999 V2000
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M  END
>  <Activity>
0

>  <MOL_ID>
812

$$$$

  Marvin  05261001282D          

  6  5  0  0  0  0            999 V2000
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  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Activity>
0

>  <MOL_ID>
815

$$$$

  Marvin  05261001282D          

 21 22  0  0  0  0            999 V2000
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 17 19  1  0  0  0  0
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M  CHG  6   1  -1   2   1  14   1  16  -1  19   1  21  -1
M  END
>  <Activity>
0

>  <MOL_ID>
978

$$$$

  Marvin  05261001282D          

 25 26  0  0  0  0            999 V2000
   13.4320    5.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Activity>
0

>  <MOL_ID>
850

$$$$

  Marvin  05261001282D          

  4  3  0  0  0  0            999 V2000
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M  END
>  <Activity>
0

>  <MOL_ID>
864

$$$$

  Marvin  05261001282D          

  5  4  0  0  1  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
932

$$$$

  Marvin  05261001282D          

 11 12  0  0  0  0            999 V2000
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M  END
>  <Activity>
0

>  <MOL_ID>
947

$$$$

  Marvin  05261001282D          

 18 19  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
979

$$$$

  Marvin  05261001282D          

 31 33  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
1023

$$$$

  Marvin  05261001282D          

 16 17  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
1049

$$$$

  Marvin  05261001282D          

 11 10  0  0  0  0            999 V2000
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  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
>  <Activity>
0

>  <MOL_ID>
1065

$$$$

  Marvin  05261001282D          

 16 18  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
1119

$$$$

  Marvin  05261001282D          

 11 12  0  0  0  0            999 V2000
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 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
M  END
>  <Activity>
0

>  <MOL_ID>
1120

$$$$

  Marvin  05261001282D          

 16 16  0  0  0  0            999 V2000
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 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
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 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Activity>
1

>  <MOL_ID>
1156

$$$$

  Marvin  05261001282D          

 14 14  0  0  0  0            999 V2000
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 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
M  END
>  <Activity>
0

>  <MOL_ID>
1176

$$$$

  Marvin  05261001282D          

 11 12  0  0  0  0            999 V2000
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 10 11  4  0  0  0  0
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M  STY  1   1 DAT
M  SAL   1  1   7
M  SDT   1 MRV_IMPLICIT_H                                        
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M  END
>  <Activity>
0

>  <MOL_ID>
1233

$$$$

  Marvin  05261001282D          

 10  9  0  0  1  0            999 V2000
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  8 10  1  0  0  0  0
M  END
>  <Activity>
0

>  <MOL_ID>
1247

$$$$

  Marvin  05261001282D          

 21 24  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
1263

$$$$

  Marvin  05261001282D          

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M  END
>  <Activity>
0

>  <MOL_ID>
1269

$$$$

  Marvin  05261001282D          

  7  6  0  0  1  0            999 V2000
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M  END
>  <Activity>
0

>  <MOL_ID>
1284

$$$$

  Marvin  05261001282D          

  9  9  0  0  1  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
1288

$$$$

  Marvin  05261001282D          

 25 27  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
1318

$$$$

  Marvin  05261001282D          

  9  8  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
1321

$$$$

  Marvin  05261001282D          

 18 19  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
1343

$$$$

  Marvin  05261001282D          

 14 15  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
1417

$$$$

  Marvin  05261001282D          

  6  5  0  0  0  0            999 V2000
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M  END
>  <Activity>
0

>  <MOL_ID>
1426

$$$$

  Marvin  05261001282D          

  7  7  0  0  0  0            999 V2000
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M  END
>  <Activity>
0

>  <MOL_ID>
1431

$$$$

  Marvin  05261001282D          

 15 16  0  0  0  0            999 V2000
    2.0958   -4.8950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
  2 15  1  0  0  0  0
M  END
>  <Activity>
1

>  <MOL_ID>
1447

$$$$

  Marvin  05261001282D          

  5  4  0  0  0  0            999 V2000
    1.1167    0.9679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    0.5554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5457    1.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.5554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
M  END
>  <Activity>
0

>  <MOL_ID>
1452

$$$$

  Marvin  05261001282D          

 14 14  0  0  0  0            999 V2000
   -1.5750    5.9870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5750    5.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5214    2.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  2  0  0  0  0
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  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Activity>
1

>  <MOL_ID>
1456

$$$$

  Marvin  05261001282D          

 11 12  0  0  0  0            999 V2000
    0.8444   -0.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5589   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  8  9  4  0  0  0  0
  4  9  4  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
M  END
>  <Activity>
1

>  <MOL_ID>
1461

$$$$

  Marvin  05261001282D          

  9  9  0  0  0  0            999 V2000
    0.0794    2.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939    1.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939    0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6351    0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496   -0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351    1.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496    1.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
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  6  8  4  0  0  0  0
  2  8  4  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Activity>
1

>  <MOL_ID>
1468

$$$$

  Marvin  05261001282D          

 25 28  0  0  0  0            999 V2000
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  5 22  1  0  0  0  0
  9 22  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  2  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  CHG  1  13   1
M  END
>  <Activity>
0

>  <MOL_ID>
1481

$$$$

  Marvin  05261001282D          

 16 17  0  0  0  0            999 V2000
    1.6039   -0.7239    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
  6 15  2  0  0  0  0
 15 16  1  0  0  0  0
  4 16  2  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
>  <Activity>
0

>  <MOL_ID>
4854

$$$$

  Marvin  05261001282D          

  8  8  0  0  0  0            999 V2000
    0.3572    2.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0717    1.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Activity>
1

>  <MOL_ID>
1514

$$$$

  Marvin  05261001282D          

 14 16  0  0  1  0            999 V2000
    6.5417    4.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  5  1  6  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Activity>
1

>  <MOL_ID>
1524

$$$$

  Marvin  05261001282D          

 23 27  0  0  0  0            999 V2000
    0.9530   -2.5677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Activity>
1

>  <MOL_ID>
1545

$$$$

  Marvin  05261001282D          

 14 14  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
6241

$$$$

  Marvin  05261001282D          

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M  END
>  <Activity>
0

>  <MOL_ID>
1566

$$$$

  Marvin  05261001282D          

  6  5  0  0  1  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
1596

$$$$

  Marvin  05261001282D          

 17 19  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
1617

$$$$

  Marvin  05261001282D          

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M  END
>  <Activity>
0

>  <MOL_ID>
1622

$$$$

  Marvin  05261001282D          

 16 15  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
1627

$$$$

  Marvin  05261001282D          

 11 11  0  0  0  0            999 V2000
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M  END
>  <Activity>
0

>  <MOL_ID>
1639

$$$$

  Marvin  05261001282D          

 10 10  0  0  0  0            999 V2000
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M  END
>  <Activity>
0

>  <MOL_ID>
1648

$$$$

  Marvin  05261001282D          

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M  END
>  <Activity>
1

>  <MOL_ID>
1682

$$$$

  Marvin  05261001282D          

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M  END
>  <Activity>
0

>  <MOL_ID>
1683

$$$$

  Marvin  05261001282D          

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M  END
>  <Activity>
1

>  <MOL_ID>
1685

$$$$

  Marvin  05261001282D          

 22 24  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
1698

$$$$

  Marvin  05261001282D          

 10  9  0  0  0  0            999 V2000
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M  END
>  <Activity>
0

>  <MOL_ID>
1699

$$$$

  Marvin  05261001282D          

  4  3  0  0  0  0            999 V2000
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M  END
>  <Activity>
0

>  <MOL_ID>
1753

$$$$

  Marvin  05261001282D          

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M  END
>  <Activity>
1

>  <MOL_ID>
1754

$$$$

  Marvin  05261001282D          

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M  END
>  <Activity>
1

>  <MOL_ID>
1827

$$$$

  Marvin  05261001282D          

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M  END
>  <Activity>
1

>  <MOL_ID>
1836

$$$$

  Marvin  05261001282D          

 19 19  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
1837

$$$$

  Marvin  05261001282D          

 10  9  0  0  1  0            999 V2000
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  8 10  1  0  0  0  0
M  END
>  <Activity>
0

>  <MOL_ID>
1917

$$$$

  Marvin  05261001282D          

 11 10  0  0  0  0            999 V2000
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  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Activity>
0

>  <MOL_ID>
460

$$$$

  Marvin  05261001282D          

 30 30  0  0  0  0            999 V2000
    2.9040    1.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  2  0  0  0  0
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 17 22  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  CHG  3   4   1  29  -1  30  -1
M  END
>  <Activity>
0

>  <MOL_ID>
917

$$$$

  Marvin  05261001282D          

 27 29  0  0  0  0            999 V2000
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  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  4 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  2 27  1  0  0  0  0
M  END
>  <Activity>
0

>  <MOL_ID>
1926

$$$$

  Marvin  05261001282D          

 15 15  0  0  0  0            999 V2000
   -0.5716    2.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  4  0  0  0  0
 13 15  4  0  0  0  0
M  END
>  <Activity>
1

>  <MOL_ID>
1937

$$$$

  Marvin  05261001282D          

 10 10  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <Activity>
0

>  <MOL_ID>
1942

$$$$

  Marvin  05261001282D          

 13 14  0  0  0  0            999 V2000
    1.8129   -5.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  5 13  2  0  0  0  0
  8 13  1  0  0  0  0
M  END
>  <Activity>
0

>  <MOL_ID>
1951

$$$$

  Marvin  05261001282D          

 23 27  0  0  0  0            999 V2000
   -1.7023    7.3083    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878    6.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2734    7.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4411    6.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4411    6.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1556    5.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1556    4.8333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7431    4.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5681    4.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9806    3.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8056    3.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    2.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8056    1.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9806    1.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5681    2.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7431    2.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3306    1.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4944    1.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9069    2.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4944    3.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3306    3.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2734    5.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9878    6.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  8 21  1  0  0  0  0
 16 21  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  2  0  0  0  0
  2 23  1  0  0  0  0
M  END
>  <Activity>
1

>  <MOL_ID>
1972

$$$$

  Marvin  05261001282D          

 17 18  0  0  0  0            999 V2000
    1.9333   -3.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333   -2.2324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477   -1.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477   -0.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622   -0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0767   -0.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7912   -0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5056   -0.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5056   -1.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7912   -2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0767   -1.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622   -2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2201   -0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9346   -0.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2201    0.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5056    0.6551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9346    0.6551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
  3 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Activity>
0

>  <MOL_ID>
1992

$$$$

  Marvin  05261001282D          

  7  6  0  0  1  0            999 V2000
    0.3505   -0.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0649   -1.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7794   -0.9776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7794   -0.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4939   -1.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2084   -0.9776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9228   -1.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
>  <Activity>
1

>  <MOL_ID>
2013

$$$$

  Marvin  05261001282D          

 17 18  0  0  0  0            999 V2000
   -0.8406   -1.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -2.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261   -2.5478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261   -3.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884   -3.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884   -4.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261   -5.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -4.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -3.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550   -3.3728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2695   -3.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9840   -3.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6984   -3.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4129   -3.3728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4129   -2.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6984   -2.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9840   -2.5478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Activity>
0

>  <MOL_ID>
2019

$$$$
Ligand 4629
  Marvin  05261001282D          

 12 11  0  0  0  0            999 V2000
    3.5748   -3.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748   -2.6925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8644   -2.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1311   -2.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207   -2.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7104   -2.6925    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7104   -3.5175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851   -2.3030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851   -1.4780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9955   -2.6925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1270   -4.1009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  CHG  1   6   1
M  END
>  <Activity>
1

>  <MOL_ID>
2051

$$$$

  Marvin  05261001282D          

 20 24  0  0  0  0            999 V2000
    2.7531    0.1468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430    0.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4186    0.7637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1338    1.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679    1.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2503    2.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156    2.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332    3.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152    4.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7812    3.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8987    3.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6647    2.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5773    3.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8021    4.0292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    4.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112    3.2865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2628    2.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2080    1.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4677    1.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    2.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
  4 20  1  0  0  0  0
 12 20  2  0  0  0  0
M  END
>  <Activity>
1

>  <MOL_ID>
2061

$$$$

  Marvin  05261001282D          

 17 19  0  0  0  0            999 V2000
    2.9419    3.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419    2.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6564    1.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709    2.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0853    1.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0853    1.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709    0.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6564    1.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419    0.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419   -0.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2275   -0.5096    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2275    1.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5130    0.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985    1.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985    1.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5130    2.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2275    1.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  3  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 14 15  4  0  0  0  0
 15 16  4  0  0  0  0
 16 17  4  0  0  0  0
  2 17  4  0  0  0  0
 12 17  4  0  0  0  0
M  END
>  <Activity>
1

>  <MOL_ID>
2072

$$$$

  Marvin  05261001282D          

 13 13  0  0  0  0            999 V2000
    0.7145    2.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.4913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.3163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.1587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.9837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.2538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Activity>
1

>  <MOL_ID>
2077

$$$$

  Marvin  05261001282D          

 23 26  0  0  0  0            999 V2000
    2.6373   -2.6933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3517   -3.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3517   -3.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7642   -4.6453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9392   -4.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2248   -5.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5103   -6.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Activity>
0

>  <MOL_ID>
2092

$$$$

  Marvin  05261001282D          

 10 10  0  0  0  0            999 V2000
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M  END
>  <Activity>
0

>  <MOL_ID>
2109

$$$$

  Marvin  05261001282D          

 13 12  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
2114

$$$$

  Marvin  05261001282D          

 15 15  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
2119

$$$$

  Marvin  05261001282D          

  5  4  0  0  0  0            999 V2000
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M  END
>  <Activity>
0

>  <MOL_ID>
2120

$$$$

  Marvin  05261001282D          

 16 19  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
2123

$$$$

  Marvin  05261001282D          

  9  8  0  0  0  0            999 V2000
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M  END
>  <Activity>
0

>  <MOL_ID>
2128

$$$$

  Marvin  05261001282D          

 11 11  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
2182

$$$$

  Marvin  05261001282D          

 28 29  0  0  0  0            999 V2000
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M  END
>  <Activity>
0

>  <MOL_ID>
2184

$$$$

  Marvin  05261001282D          

 14 15  0  0  0  0            999 V2000
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>  <Activity>
1

>  <MOL_ID>
2249

$$$$

  Marvin  05261001282D          

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M  END
>  <Activity>
0

>  <MOL_ID>
2266

$$$$

  Marvin  05261001282D          

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M  END
>  <Activity>
1

>  <MOL_ID>
2284

$$$$

  Marvin  05261001282D          

 22 23  0  0  0  0            999 V2000
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>  <Activity>
1

>  <MOL_ID>
2316

$$$$

  Marvin  05261001282D          

 18 21  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
2328

$$$$

  Marvin  05261001282D          

 14 15  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
2368

$$$$

  Marvin  05261001282D          

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M  END
>  <Activity>
0

>  <MOL_ID>
2372

$$$$

  Marvin  05261001282D          

  6  5  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
2396

$$$$

  Marvin  05261001282D          

 14 15  0  0  0  0            999 V2000
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M  END
>  <Activity>
0

>  <MOL_ID>
2423

$$$$

  Marvin  05261001282D          

 23 26  0  0  0  0            999 V2000
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M  END
>  <Activity>
0

>  <MOL_ID>
2433

$$$$

  Marvin  05261001282D          

 22 24  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
2437

$$$$

  Marvin  05261001282D          

 20 22  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
415

$$$$

  Marvin  05261001282D          

 18 19  0  0  0  0            999 V2000
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M  END
>  <Activity>
0

>  <MOL_ID>
2438

$$$$

  Marvin  05261001282D          

 21 23  0  0  0  0            999 V2000
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M  END
>  <Activity>
0

>  <MOL_ID>
241

$$$$

  Marvin  05261001282D          

 18 19  0  0  0  0            999 V2000
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>  <Activity>
0

>  <MOL_ID>
2447

$$$$

  Marvin  05261001282D          

 20 22  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
2462

$$$$

  Marvin  05261001282D          

 23 27  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
467

$$$$

  Marvin  05261001282D          

 23 25  0  0  0  0            999 V2000
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M  END
>  <Activity>
0

>  <MOL_ID>
2470

$$$$

  Marvin  05261001282D          

 29 30  0  0  1  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
2471

$$$$

  Marvin  05261001282D          

 12 12  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
2475

$$$$

  Marvin  05261001282D          

 10 10  0  0  0  0            999 V2000
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M  END
>  <Activity>
0

>  <MOL_ID>
2482

$$$$

  Marvin  05261001282D          

 21 24  0  0  0  0            999 V2000
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>  <Activity>
1

>  <MOL_ID>
2511

$$$$

  Marvin  05261001282D          

 24 25  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
2529

$$$$

  Marvin  05261001282D          

 23 27  0  0  0  0            999 V2000
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M  END
>  <Activity>
0

>  <MOL_ID>
2562

$$$$

  Marvin  05261001282D          

 21 26  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
2569

$$$$

  Marvin  05261001282D          

 18 18  0  0  0  0            999 V2000
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M  END
>  <Activity>
0

>  <MOL_ID>
2572

$$$$

  Marvin  05261001282D          

 22 23  0  0  0  0            999 V2000
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M  END
>  <Activity>
0

>  <MOL_ID>
2576

$$$$

  Marvin  05261001282D          

 20 23  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
2577

$$$$

  Marvin  05261001282D          

 19 21  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
2619

$$$$

  Marvin  05261001282D          

 12 13  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
2621

$$$$

  Marvin  05261001282D          

 21 24  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
2625

$$$$

  Marvin  05261001282D          

 14 14  0  0  1  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
2627

$$$$

  Marvin  05261001282D          

 20 20  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
2642

$$$$

  Marvin  05261001282D          

 17 18  0  0  0  0            999 V2000
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M  END
>  <Activity>
0

>  <MOL_ID>
2653

$$$$

  Marvin  05261001282D          

 12 11  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
2665

$$$$

  Marvin  05261001282D          

 18 21  0  0  0  0            999 V2000
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1

>  <MOL_ID>
2679

$$$$

  Marvin  05261001282D          

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>  <Activity>
0

>  <MOL_ID>
2693

$$$$

  Marvin  05261001282D          

  4  3  0  0  0  0            999 V2000
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M  END
>  <Activity>
0

>  <MOL_ID>
2723

$$$$

  Marvin  05261001282D          

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M  END
>  <Activity>
0

>  <MOL_ID>
2746

$$$$

  Marvin  05261001282D          

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>  <Activity>
1

>  <MOL_ID>
2806

$$$$

  Marvin  05261001282D          

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>  <Activity>
1

>  <MOL_ID>
2810

$$$$

  Marvin  05261001282D          

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>  <Activity>
0

>  <MOL_ID>
2847

$$$$

  Marvin  05261001282D          

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>  <Activity>
0

>  <MOL_ID>
2869

$$$$

  Marvin  05261001282D          

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>  <Activity>
0

>  <MOL_ID>
2875

$$$$

  Marvin  05261001282D          

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M  END
>  <Activity>
1

>  <MOL_ID>
2984

$$$$

  Marvin  05261001282D          

 28 29  0  0  1  0            999 V2000
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  3 28  1  4  0  0  0
M  END
>  <Activity>
0

>  <MOL_ID>
3000

$$$$

  Marvin  05261001282D          

  6  6  0  0  0  0            999 V2000
   -0.6155    2.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Activity>
0

>  <MOL_ID>
3015

$$$$

  Marvin  05261001282D          

 17 19  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
3020

$$$$

  Marvin  05261001282D          

 10 10  0  0  0  0            999 V2000
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  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
M  END
>  <Activity>
0

>  <MOL_ID>
3043

$$$$

  Marvin  05261001282D          

  7  6  0  0  0  0            999 V2000
    4.3091   -2.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Activity>
0

>  <MOL_ID>
3079

$$$$

  Marvin  05261001282D          

 29 31  0  0  0  0            999 V2000
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 28 29  2  0  0  0  0
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M  CHG  1   1  -1
M  END
>  <Activity>
1

>  <MOL_ID>
3871

$$$$

  Marvin  05261001282D          

 12 12  0  0  0  0            999 V2000
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 10 11  2  0  0  0  0
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 11 12  1  0  0  0  0
M  END
>  <Activity>
1

>  <MOL_ID>
3085

$$$$

  Marvin  05261001282D          

 16 15  0  0  1  0            999 V2000
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 10 11  1  0  0  0  0
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 11 13  1  0  0  0  0
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 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Activity>
0

>  <MOL_ID>
3113

$$$$

  Marvin  05261001282D          

 12 13  0  0  0  0            999 V2000
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M  CHG  1  10   1
M  END
>  <Activity>
0

>  <MOL_ID>
3127

$$$$

  Marvin  05261001282D          

 16 17  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
3150

$$$$

  Marvin  05261001282D          

 13 12  0  0  0  0            999 V2000
   -0.6039    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 13  1  0  0  0  0
M  END
>  <Activity>
0

>  <MOL_ID>
812

$$$$

  Marvin  05261001282D          

 20 22  0  0  1  0            999 V2000
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 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 10 20  1  0  0  0  0
 13 20  2  0  0  0  0
M  END
>  <Activity>
1

>  <MOL_ID>
3157

$$$$

  Marvin  05261001282D          

 11 10  0  0  0  0            999 V2000
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 10 11  3  0  0  0  0
M  END
>  <Activity>
1

>  <MOL_ID>
3162

$$$$

  Marvin  05261001282D          

  6  6  0  0  0  0            999 V2000
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M  END
>  <Activity>
0

>  <MOL_ID>
3187

$$$$

  Marvin  05261001282D          

 17 18  0  0  0  0            999 V2000
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 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
M  END
>  <Activity>
0

>  <MOL_ID>
3195

$$$$

  Marvin  05261001282D          

 25 29  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
3242

$$$$

  Marvin  05261001282D          

 20 23  0  0  0  0            999 V2000
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>  <Activity>
1

>  <MOL_ID>
3256

$$$$

  Marvin  05261001282D          

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M  END
>  <Activity>
1

>  <MOL_ID>
3296

$$$$

  Marvin  05261001282D          

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>  <Activity>
1

>  <MOL_ID>
3346

$$$$

  Marvin  05261001282D          

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M  END
>  <Activity>
0

>  <MOL_ID>
3352

$$$$

  Marvin  05261001282D          

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M  END
>  <Activity>
1

>  <MOL_ID>
3399

$$$$

  Marvin  05261001282D          

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M  END
>  <Activity>
1

>  <MOL_ID>
3407

$$$$

  Marvin  05261001282D          

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>  <Activity>
0

>  <MOL_ID>
3411

$$$$

  Marvin  05261001282D          

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M  END
>  <Activity>
0

>  <MOL_ID>
3424

$$$$

  Marvin  05261001282D          

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M  END
>  <Activity>
1

>  <MOL_ID>
4875

$$$$

  Marvin  05261001282D          

 19 20  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
3435

$$$$

  Marvin  05261001282D          

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M  END
>  <Activity>
1

>  <MOL_ID>
3443

$$$$

  Marvin  05261001282D          

 14 15  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
3469

$$$$

  Marvin  05261001282D          

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M  END
>  <Activity>
0

>  <MOL_ID>
3470

$$$$

  Marvin  05261001282D          

 13 13  0  0  0  0            999 V2000
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M  CHG  1  10   1
M  END
>  <Activity>
0

>  <MOL_ID>
3496

$$$$

  Marvin  05261001282D          

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M  END
>  <Activity>
1

>  <MOL_ID>
3506

$$$$

  Marvin  05261001282D          

 13 12  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
3517

$$$$

  Marvin  05261001282D          

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M  END
>  <Activity>
1

>  <MOL_ID>
3539

$$$$

  Marvin  05261001282D          

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M  END
>  <Activity>
1

>  <MOL_ID>
3558

$$$$

  Marvin  05261001282D          

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M  END
>  <Activity>
1

>  <MOL_ID>
3576

$$$$

  Marvin  05261001282D          

  9  9  0  0  0  0            999 V2000
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M  END
>  <Activity>
0

>  <MOL_ID>
3611

$$$$

  Marvin  05261001282D          

  2  1  0  0  0  0            999 V2000
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M  END
>  <Activity>
0

>  <MOL_ID>
1451

$$$$

  Marvin  05261001282D          

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M  END
>  <Activity>
0

>  <MOL_ID>
3667

$$$$

  Marvin  05261001282D          

  4  3  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
3685

$$$$

  Marvin  05261001282D          

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M  END
>  <Activity>
0

>  <MOL_ID>
827

$$$$

  Marvin  05261001282D          

 33 38  0  0  0  0            999 V2000
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M  END
>  <Activity>
0

>  <MOL_ID>
3737

$$$$

  Marvin  05261001282D          

 15 14  0  0  0  0            999 V2000
    7.3409    3.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7534    3.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0389    2.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1659    2.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4679    3.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1823    3.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1823    2.2362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8968    3.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6113    3.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6113    2.2362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3258    3.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0402    3.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6277    2.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4527    3.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7547    2.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Activity>
0

>  <MOL_ID>
3740

$$$$

  Marvin  05261001282D          

 35 35  0  0  0  0            999 V2000
   -2.7356    1.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211    1.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066    1.0540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066    0.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211   -0.1835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5922   -0.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5922   -1.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066   -1.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066   -2.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5922   -2.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5922   -3.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066   -3.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211   -3.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211   -2.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223    0.2290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223    1.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5922    1.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8368    1.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8368    2.2915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512    1.0540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375    0.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4445    0.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    0.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049    1.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2611    2.4514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634    2.7485    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.6825    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.8575    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4450    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4450    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6200    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2075   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6200   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3825   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 31 29  1  4  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  CHG  3  27  -1  28  -1  35  -1
M  END
>  <Activity>
0

>  <MOL_ID>
457

$$$$

  Marvin  05261001282D          

 16 17  0  0  0  0            999 V2000
    1.6995   -1.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140   -2.2696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285   -1.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140   -3.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0815   -3.5795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8265   -4.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015   -4.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7466   -3.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3114   -5.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1364   -5.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3914   -5.8162    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7239   -6.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7239   -7.1262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4384   -7.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4384   -8.3637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0565   -5.8162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  2  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Activity>
1

>  <MOL_ID>
3741

$$$$

  Marvin  05261001282D          

 18 19  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 K   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  8 18  1  0  0  0  0
M  END
>  <Activity>
0

>  <MOL_ID>
384

$$$$

  Marvin  05261001282D          

 12 12  0  0  0  0            999 V2000
   -0.8336    3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191    3.5063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954    3.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8336    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8336    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5480    2.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5480    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Activity>
1

>  <MOL_ID>
3747

$$$$

  Marvin  05261001282D          

 16 18  0  0  0  0            999 V2000
    2.6346    3.2227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    2.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3491    1.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0636    2.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7780    1.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7780    1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0636    0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3491    1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    0.7477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9201    1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912    1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912    1.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233    2.3977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    2.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9201    1.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 16  1  0  0  0  0
 10 16  2  0  0  0  0
M  END
>  <Activity>
1

>  <MOL_ID>
3763

$$$$

  Marvin  05261001282D          

  7  6  0  0  0  0            999 V2000
    0.3936   -1.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1081   -1.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8226   -1.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370   -1.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370   -2.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515   -1.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9660   -1.9909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
>  <Activity>
1

>  <MOL_ID>
3828

$$$$
Ligand 3788
  Marvin  05261001282D          

 14 13  0  0  0  0            999 V2000
    0.0000   -3.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -4.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269   -3.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1404   -4.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538   -3.6248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5903   -4.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3037   -3.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0172   -4.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7307   -3.6248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7307   -2.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4441   -4.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538   -2.8194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5903   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1404   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Activity>
1

>  <MOL_ID>
3830

$$$$

  Marvin  05261001282D          

 20 24  0  0  0  0            999 V2000
    0.4035   -2.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Activity>
1

>  <MOL_ID>
3836

$$$$

  Marvin  05261001282D          

 16 18  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
3838

$$$$

  Marvin  05261001282D          

 12 12  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
3846

$$$$

  Marvin  05261001282D          

 10 10  0  0  0  0            999 V2000
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M  END
>  <Activity>
0

>  <MOL_ID>
3857

$$$$

  Marvin  05261001282D          

 23 25  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
3875

$$$$

  Marvin  05261001282D          

 61 69  0  0  0  0            999 V2000
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>  <MOL_ID>
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  Marvin  05261001282D          

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3785

$$$$

  Marvin  05261001282D          

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  Marvin  05261001282D          

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1

>  <MOL_ID>
3996

$$$$

  Marvin  05261001282D          

  7  7  0  0  0  0            999 V2000
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M  END
>  <Activity>
0

>  <MOL_ID>
4010

$$$$

  Marvin  05261001282D          

 14 16  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
4012

$$$$

  Marvin  05261001282D          

 17 18  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
4089

$$$$

  Marvin  05261001282D          

 17 19  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
4113

$$$$

  Marvin  05261001282D          

 22 25  0  0  0  0            999 V2000
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M  END
>  <Activity>
0

>  <MOL_ID>
4187

$$$$
Ligand 123   Lines 50
  Marvin  05261001282D          

 22 24  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
357

$$$$

  Marvin  05261001282D          

 11 12  0  0  0  0            999 V2000
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M  END
>  <Activity>
0

>  <MOL_ID>
4189

$$$$

  Marvin  05261001282D          

 11 12  0  0  0  0            999 V2000
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M  END
>  <Activity>
1

>  <MOL_ID>
4202

$$$$

  Marvin  05261001282D          

 21 22  0  0  0  0            999 V2000
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654

$$$$

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>  <Activity>
0

>  <MOL_ID>
4245

$$$$

  Marvin  05261001282D          

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>  <Activity>
0

>  <MOL_ID>
4266

$$$$

  Marvin  05261001282D          

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>  <Activity>
1

>  <MOL_ID>
4271

$$$$

  Marvin  05261001282D          

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>  <Activity>
0

>  <MOL_ID>
4291

$$$$

  Marvin  05261001282D          

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>  <Activity>
0

>  <MOL_ID>
4308

$$$$
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1

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>  <Activity>
0

>  <MOL_ID>
4319

$$$$

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>  <Activity>
1

>  <MOL_ID>
4337

$$$$

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M  CHG  1  15   1
M  END
>  <Activity>
0

>  <MOL_ID>
4343

$$$$

  Marvin  05261001282D          

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M  END
>  <Activity>
0

>  <MOL_ID>
4352

$$$$
