
  SciTegic01161211242D

 28 31  0  0  0  0            999 V2000
   -3.6973   -0.8625    0.0000 C   0  0
   -3.6984   -1.6898    0.0000 C   0  0
   -2.9836   -2.1027    0.0000 C   0  0
   -2.2672   -1.6894    0.0000 C   0  0
   -2.2700   -0.8588    0.0000 C   0  0
   -2.9854   -0.4497    0.0000 C   0  0
   -1.5520   -2.1007    0.0000 N   0  0
   -0.8382   -1.6871    0.0000 C   0  0
   -0.1265   -2.0989    0.0000 N   0  0
   -0.1341   -0.4489    0.0000 C   0  0
   -0.8445   -0.8642    0.0000 N   0  0
    0.5860   -0.8601    0.0000 C   0  0
    0.5849   -1.6857    0.0000 C   0  0
    1.2982   -2.0976    0.0000 N   0  0
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    1.2963   -0.4482    0.0000 C   0  0
    1.2980   -2.9226    0.0000 C   0  0
    2.7282   -2.0964    0.0000 O   0  0
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    3.4344   -0.8539    0.0000 C   0  0
    4.1468   -0.4394    0.0000 C   0  0
    4.1440    0.3865    0.0000 C   0  0
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    3.4367   -1.6789    0.0000 Cl  0  0
   -4.4118   -0.4501    0.0000 I   0  0
  1  2  2  0
 13 14  1  0
  4  7  1  0
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  3  4  2  0
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 21 27  1  0
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  1 28  1  0
M  END

><pIC50 value against TTDS00350>
7.88605664769316

><pIC50 value against TTDS00270>
6.1157712303674

$$$$

  SciTegic12111210002D

 37 41  0  0  0  0            999 V2000
    6.9208   -3.0042    0.0000 C   0  0
    7.5250   -2.6417    0.0000 N   0  0
    3.2167   -3.0417    0.0000 C   0  0
    5.6875   -3.0167    0.0000 C   0  0
    6.3000   -2.6542    0.0000 N   0  0
    3.8292   -2.6792    0.0000 N   0  0
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    0.1292   -2.0000    0.0000 N   0  0
    5.0667   -2.6667    0.0000 C   0  0
   -1.1083   -2.6917    0.0000 N   0  0
    6.9250   -3.7167    0.0000 N   0  0
    2.6000   -2.6917    0.0000 C   0  0
    4.4542   -3.0292    0.0000 C   0  0
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    5.6917   -3.7292    0.0000 C   0  0
    3.2250   -3.7500    0.0000 O   0  0
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    1.9875   -3.0500    0.0000 C   0  0
    5.0667   -4.0917    0.0000 C   0  0
    0.1167   -2.7167    0.0000 C   0  0
   -0.4708   -1.6417    0.0000 C   0  0
   -0.5000   -3.0542    0.0000 C   0  0
   -1.1000   -1.9792    0.0000 C   0  0
    8.1583   -3.6958    0.0000 C   0  0
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    1.3667   -1.9917    0.0000 C   0  0
    4.4542   -3.7417    0.0000 C   0  0
    1.9667   -1.6292    0.0000 C   0  0
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    8.7417   -1.9083    0.0000 C   0  0
   -1.7375   -3.0292    0.0000 C   0  0
    9.3750   -2.9625    0.0000 C   0  0
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    6.3042   -4.0875    0.0000 C   0  0
    9.9917   -2.5958    0.0000 C   0  0
  2  1  1  0
  3  6  1  0
  4  5  1  0
  5  1  1  0
  6 13  1  0
  7  2  2  0
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  9  4  1  0
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 11  1  2  0
 12  3  1  0
 13  9  2  0
 14  7  1  0
 15  4  2  0
 16  3  2  0
 17 32  2  0
 18 28  1  0
 19 12  2  0
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 21 15  1  0
 22  8  1  0
 23  8  1  0
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 26  7  1  0
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 29 21  2  0
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 31 20  2  0
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 36 15  1  0
 37 34  1  0
 27 26  2  0
 29 13  1  0
 17 35  1  0
 28 30  2  0
 24 10  1  0
M  END

><pIC50 value against TTDS00350>
8.95860731484177

><pIC50 value against TTDS00270>
7.33724216831843

$$$$

  SciTegic01161211242D

 39 43  0  0  0  0            999 V2000
    7.7944  -21.9083    0.0000 C   0  0
    7.7932  -22.7357    0.0000 C   0  0
    8.5081  -23.1485    0.0000 C   0  0
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   10.6534  -22.7329    0.0000 C   0  0
   11.3652  -23.1448    0.0000 N   0  0
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   12.0777  -21.9059    0.0000 C   0  0
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   13.5047  -22.7309    0.0000 C   0  0
   13.5018  -21.9022    0.0000 C   0  0
   12.7879  -21.4940    0.0000 C   0  0
   12.7897  -23.9684    0.0000 C   0  0
   14.2198  -23.1423    0.0000 O   0  0
   14.2097  -21.4883    0.0000 C   0  0
   14.9260  -21.8998    0.0000 C   0  0
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   13.4880  -20.2589    0.0000 Cl  0  0
   14.9283  -22.7248    0.0000 Cl  0  0
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 20 21  2  0
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 13 14  1  0
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 31 32  1  0
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 31 35  1  0
 16 17  2  0
 35 36  1  0
 17 12  1  0
 32 37  1  0
 33 38  1  0
 14 18  1  0
 34 39  1  0
M  END

><pIC50 value against TTDS00350>
8.85387196432176

><pIC50 value against TTDS00270>
6.60205999132796

$$$$

  SciTegic01161211242D

 28 31  0  0  0  0            999 V2000
    7.0569   -1.1750    0.0000 C   0  0
    7.0557   -2.0023    0.0000 C   0  0
    7.7706   -2.4152    0.0000 C   0  0
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    7.7688   -0.7622    0.0000 C   0  0
    9.2021   -2.4132    0.0000 N   0  0
    9.9159   -1.9996    0.0000 C   0  0
   10.6277   -2.4114    0.0000 N   0  0
   10.6200   -0.7614    0.0000 C   0  0
    9.9097   -1.1767    0.0000 N   0  0
   11.3402   -1.1726    0.0000 C   0  0
   11.3391   -1.9982    0.0000 C   0  0
   12.0524   -2.4101    0.0000 N   0  0
   12.7672   -1.9976    0.0000 C   0  0
   12.7643   -1.1689    0.0000 C   0  0
   12.0504   -0.7607    0.0000 C   0  0
   12.0522   -3.2351    0.0000 C   0  0
   13.4823   -2.4089    0.0000 O   0  0
   13.4722   -0.7550    0.0000 C   0  0
   14.1885   -1.1664    0.0000 C   0  0
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   14.8982    0.0740    0.0000 C   0  0
   14.1771    0.4836    0.0000 C   0  0
   13.4677    0.0667    0.0000 C   0  0
   12.7505    0.4744    0.0000 Cl  0  0
   14.1908   -1.9914    0.0000 Cl  0  0
    6.3423   -0.7626    0.0000 F   0  0
  1  2  2  0
 13 14  1  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
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 12 10  2  0
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 22 23  2  0
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 11  8  2  0
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 16 20  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 21 27  1  0
 12 13  1  0
  1 28  1  0
M  END

><pIC50 value against TTDS00350>
7.67778070526608

><pIC50 value against TTDS00270>
6.53760200210104

$$$$

  Mrv0541 04051115152D          

 33 36  0  0  0  0            999 V2000
   -0.0454   -1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704   -1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553   -2.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    4.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4745   -5.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6607   -2.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23  7  2  0  0  0  0
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M  END

><pIC50 value against TTDS00350>
9.09691001300806

><pIC50 value against TTDS00270>
8.30102999566398

$$$$

  Mrv0541 04051115152D          

 39 43  0  0  0  0            999 V2000
    0.2924    0.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7773    0.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9334    1.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4 14  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
 13  6  2  0  0  0  0
  8  7  1  0  0  0  0
 12  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 11  2  0  0  0  0
 15 13  1  0  0  0  0
 14 15  2  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 26  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 24  1  0  0  0  0
 25 23  1  0  0  0  0
 26 25  2  0  0  0  0
 25 27  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 33  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 32 31  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 39  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  2  0  0  0  0
 37 38  1  0  0  0  0
 39 38  2  0  0  0  0
M  END

><pIC50 value against TTDS00350>
7.69897000433602

><pIC50 value against TTDS00270>
6.80134291304558

$$$$

  CDK    9/16/09,9:52

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.3760    0.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3716    0.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0857   -0.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8019    0.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7994    0.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0847    1.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0807    2.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0851   -1.0937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7999   -1.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7993   -2.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5153   -1.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2270   -1.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9418   -1.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9429   -0.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2231    0.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5112   -0.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6564   -1.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3663   -1.9224    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2433   -2.2283    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0749   -0.8016    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6607    1.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6603    2.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9458    0.9681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2306    1.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2325    2.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5180    2.6161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    2.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8052    1.3730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5202    0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  3  8  1  0  0  0  0 
 13 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 17 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
  1 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  2  0  0  0  0 
  9 11  1  0  0  0  0 
 21 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  2  0  0  0  0 
 24 25  2  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  1  0  0  0  0 
 26 27  2  0  0  0  0 
  1  2  2  0  0  0  0 
 27 28  1  0  0  0  0 
 13 14  2  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
M  END

><pIC50 value against TTDS00350>
6.61978875828839

><pIC50 value against TTDS00270>
7.85387196432176

$$$$

  CDK    9/16/09,9:50

 30 33  0  0  0  0  0  0  0  0999 V2000
   -3.9750  -18.5167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9750  -19.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630  -19.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630  -18.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5510  -18.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5510  -19.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7654  -19.5980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798  -18.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7653  -18.2615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5105  -20.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7036  -20.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4487  -21.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630  -17.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0036  -21.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7493  -22.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0584  -22.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6114  -22.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542  -21.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5485  -16.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352  -17.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213  -16.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208  -16.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403  -15.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5513  -16.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4069  -15.6281    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042  -15.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095  -16.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8239  -14.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036  -20.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101  -21.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  6  2  0  0  0  0 
 15 16  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 12  1  0  0  0  0 
  8  9  2  0  0  0  0 
 13 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
  5  4  2  0  0  0  0 
 20 21  1  0  0  0  0 
  7 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
 10 11  2  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
 22 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  1  2  2  0  0  0  0 
 25 27  1  0  0  0  0 
  4 13  1  0  0  0  0 
 25 28  1  0  0  0  0 
  1  4  1  0  0  0  0 
 18 29  1  0  0  0  0 
 12 14  2  0  0  0  0 
 14 30  1  0  0  0  0 
M  END

><pIC50 value against TTDS00350>
8.44611697335613

><pIC50 value against TTDS00270>
6.3829996588791

$$$$

  SciTegic01091216402D

 43 45  0  0  0  0            999 V2000
   10.1819  -15.7291    0.0000 C   0  0
   10.1807  -16.5565    0.0000 C   0  0
   10.8956  -16.9694    0.0000 C   0  0
   11.6120  -16.5560    0.0000 C   0  0
   11.6091  -15.7255    0.0000 C   0  0
   10.8938  -15.3164    0.0000 C   0  0
    9.4635  -15.3124    0.0000 N   0  0
    9.4653  -14.4864    0.0000 C   0  0
    8.7548  -14.0742    0.0000 C   0  0
    8.0380  -14.4833    0.0000 N   0  0
    8.0362  -15.3093    0.0000 C   0  0
    8.7513  -15.7261    0.0000 C   0  0
    7.3250  -14.0683    0.0000 C   0  0
   12.3271  -16.9674    0.0000 N   0  0
   13.0409  -16.5538    0.0000 C   0  0
   13.7527  -16.9656    0.0000 C   0  0
   14.4660  -16.5527    0.0000 C   0  0
   14.4652  -15.7268    0.0000 N   0  0
   13.7450  -15.3156    0.0000 C   0  0
   13.0347  -15.7309    0.0000 N   0  0
   15.1810  -16.9644    0.0000 N   0  0
   15.8950  -16.5511    0.0000 C   0  0
   16.6099  -16.9628    0.0000 O   0  0
   15.8941  -15.7261    0.0000 N   0  0
   16.6081  -15.3128    0.0000 C   0  0
   17.3224  -15.7271    0.0000 C   0  0
   18.0359  -15.3146    0.0000 C   0  0
   18.0355  -14.4887    0.0000 C   0  0
   17.3155  -14.0771    0.0000 C   0  0
   16.6049  -14.4921    0.0000 C   0  0
   18.7506  -15.7266    0.0000 O   0  0
   19.4649  -15.3137    0.0000 C   0  0
   15.8887  -14.0827    0.0000 Cl  0  0
   17.3218  -16.5521    0.0000 Cl  0  0
   15.1818  -17.7894    0.0000 C   0  0
    7.3279  -13.2433    0.0000 C   0  0
   17.3117  -13.2521    0.0000 O   0  0
   18.0243  -12.8363    0.0000 C   0  0
   13.7204  -12.5362    0.0000 P   0  0
   14.4349  -12.1237    0.0000 O   0  0
   13.0060  -12.1237    0.0000 O   0  0
   13.3038  -13.2488    0.0000 O   0  0
   14.1288  -13.2488    0.0000 O   0  0
  2  3  1  0
 18 19  1  0
  5  6  2  0
 19 20  2  0
 20 15  1  0
  7 12  1  0
 17 21  1  0
  8  9  1  0
 21 22  1  0
  9 10  1  0
 22 23  2  0
 10 11  1  0
 22 24  1  0
 11 12  1  0
 24 25  1  0
  1  7  1  0
 25 26  2  0
  6  1  1  0
 26 27  1  0
 10 13  1  0
 27 28  2  0
  7  8  1  0
 28 29  1  0
  4 14  1  0
 29 30  2  0
 30 25  1  0
  1  2  2  0
 27 31  1  0
 14 15  1  0
 31 32  1  0
  3  4  2  0
 30 33  1  0
 15 16  2  0
 26 34  1  0
 21 35  1  0
 16 17  1  0
 13 36  1  0
  4  5  1  0
 29 37  1  0
 17 18  2  0
 37 38  1  0
 39 41  1  0
 39 40  2  0
 39 42  1  0
 39 43  1  0
M  END

><pIC50 value against TTDS00350>
5.63827216398241

><pIC50 value against TTDS00270>
6.1249387366083

$$$$

  CDK    9/16/09,10:6

 28 31  0  0  0  0  0  0  0  0999 V2000
   -2.3764  -14.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776  -15.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6628  -15.9194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9463  -15.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9492  -14.6755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6646  -14.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6670  -13.4414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538  -13.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988  -13.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514  -12.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0632  -12.0301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696  -12.2041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722  -12.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2312  -15.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4826  -15.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977  -15.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943  -16.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086  -17.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6234  -16.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195  -15.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046  -15.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0911  -15.9201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051  -15.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5178  -15.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5227  -16.7386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087  -17.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0898  -16.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2390  -17.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  4 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
  8  9  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  2  3  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  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  8  2  0  0  0  0 
  6  1  1  0  0  0  0 
 22 27  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  2 22  1  0  0  0  0 
 10 13  1  0  0  0  0 
 25 28  1  0  0  0  0 
M  END

><pIC50 value against TTDS00350>
7.09151498112135

><pIC50 value against TTDS00270>
6.92081875395237

$$$$

  SciTegic01091216402D

 31 35  0  0  0  0            999 V2000
   -4.0615    0.3425    0.0000 C   0  0
   -3.3993   -0.1480    0.0000 N   0  0
   -2.7281    0.3301    0.0000 N   0  0
   -2.9755    1.1163    0.0000 C   0  0
   -3.7995    1.1238    0.0000 N   0  0
   -1.7464    1.8451    0.0000 C   0  0
   -1.3285    1.1350    0.0000 C   0  0
   -0.5036    1.1443    0.0000 C   0  0
   -0.0982    1.8647    0.0000 C   0  0
   -0.5238    2.5773    0.0000 C   0  0
   -1.3474    2.5646    0.0000 C   0  0
   -3.4084   -0.9710    0.0000 C   0  0
   -4.1290   -1.3766    0.0000 N   0  0
   -4.1370   -2.2016    0.0000 C   0  0
   -3.4252   -2.6219    0.0000 C   0  0
   -2.7039   -2.2113    0.0000 C   0  0
   -2.6994   -1.3877    0.0000 C   0  0
    0.7258    1.8767    0.0000 C   0  0  2  0  0  0
    1.1467    1.1652    0.0000 C   0  0
    1.9688    1.1738    0.0000 C   0  0
    2.3763    1.8925    0.0000 C   0  0  2  0  0  0
    1.9554    2.6041    0.0000 C   0  0
    1.1270    2.5970    0.0000 C   0  0
    3.1988    1.9010    0.0000 N   0  0
    3.6170    1.1878    0.0000 C   0  0
    4.4392    1.1934    0.0000 C   0  0
    4.8494    1.9105    0.0000 O   0  0
    4.4312    2.6236    0.0000 C   0  0
    3.6028    2.6197    0.0000 C   0  0
   -2.5713    1.8355    0.0000 N   0  0
   -4.8492    0.0947    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
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  1 31  1  0
M  END

><pIC50 value against TTDS00350>
6.39794000867204

><pIC50 value against TTDS00270>
9

$$$$

  SciTegic01161211252D

 37 41  0  0  0  0            999 V2000
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M  END

><pIC50 value against TTDS00350>
7.39794000867204

><pIC50 value against TTDS00270>
7.05060999335509

$$$$

  Mrv0541 04051115152D          

 29 32  0  0  0  0            999 V2000
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M  END

><pIC50 value against TTDS00350>
5.85387196432176

><pIC50 value against TTDS00270>
7.85387196432176

$$$$

  SciTegic12131016252D

 35 38  0  0  0  0            999 V2000
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M  END

><pIC50 value against TTDS00350>
6.29843201494407

><pIC50 value against TTDS00270>
5.86966623150499

$$$$

  SciTegic12101212172D

 36 39  0  0  0  0            999 V2000
    9.2187    1.5275    0.0000 C   0  0
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M  END

><pIC50 value against TTDS00350>
9.30102999566398

><pIC50 value against TTDS00270>
5.19976421067265

$$$$

  SciTegic01161211253D

 26 29  0  0  0  0            999 V2000
   14.3152    0.2334    0.0000 N   0  0
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M  END

><pIC50 value against TTDS00350>
5.22184874961636

><pIC50 value against TTDS00270>
5.86966623150499

$$$$

  CDK    9/16/09,10:6

 35 39  0  0  0  0  0  0  0  0999 V2000
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 16 18  1  0  0  0  0 
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 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  2  0  0  0  0 
  9 10  1  0  0  0  0 
 19 21  1  1  0  0  0 
 10 14  1  0  0  0  0 
 21 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 19 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  2  0  0  0  0 
 13 11  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
 12 10  2  0  0  0  0 
 26 27  1  0  0  0  0 
 13 14  2  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
 29 30  1  0  0  0  0 
  6  1  1  0  0  0  0 
  1  2  2  0  0  0  0 
  6  7  1  0  0  0  0 
  3  4  2  0  0  0  0 
  7  8  2  0  0  0  0 
 14 15  1  0  0  0  0 
 29 34  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
  3 29  1  0  0  0  0 
 15 16  1  0  0  0  0 
 32 35  1  0  0  0  0 
M  END

><pIC50 value against TTDS00350>
7.60205999132796

><pIC50 value against TTDS00270>
6.39040559077478

$$$$

  Mrv0541 04051115152D          

 29 31  0  0  0  0            999 V2000
   -0.7359    2.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3765   -2.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6315   -2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175   -2.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031    0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5695   -3.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2725   -1.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8600   -0.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4120   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038    1.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161   -0.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644    1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794   -1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039   -0.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1893    0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164    0.6524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657   -0.6245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182    0.9299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405    0.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038    2.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146   -3.7988    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327    1.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472    0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7616    1.3424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7616    2.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906    1.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    2.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  0  0  0  0
  2  3  2  0  0  0  0
  6  2  1  0  0  0  0
 14  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  2  0  0  0  0
  5 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
 14  7  2  0  0  0  0
  8  9  1  0  0  0  0
 12  8  2  0  0  0  0
  9 18  1  0  0  0  0
  9 20  2  0  0  0  0
 16 10  1  0  0  0  0
 10 19  1  0  0  0  0
 10 21  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 23 19  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END

><pIC50 value against TTDS00350>
6.38721614328026

><pIC50 value against TTDS00270>
8.09691001300806

$$$$

  SciTegic12111210002D

 38 43  0  0  0  0            999 V2000
    2.5000    0.8625    0.0000 C   0  0
    3.2125   -0.3750    0.0000 C   0  0
    1.7833    1.2750    0.0000 C   0  0
    2.5000    0.0375    0.0000 N   0  0
    3.2125   -1.2000    0.0000 C   0  0
    1.0708    0.8625    0.0000 C   0  0
    1.7833    2.1000    0.0000 C   0  0
    3.2125    1.2750    0.0000 N   0  0
    0.3542    1.2750    0.0000 C   0  0
    1.0708    2.5125    0.0000 C   0  0
    2.5000    2.5125    0.0000 N   0  0
    3.9292   -1.6125    0.0000 C   0  0
    2.6000   -1.7542    0.0000 O   0  0
   -2.5042    2.1000    0.0000 N   0  0
   -3.9333    1.2750    0.0000 N   0  0
    1.0708    0.0375    0.0000 O   0  0
    3.9292    0.0375    0.0000 C   0  0
    3.2125    2.1000    0.0000 C   0  0
    0.3542    2.1000    0.0000 C   0  0
    3.7542   -2.4208    0.0000 O   0  0
    2.9375   -2.5083    0.0000 C   0  0
    4.6417   -1.2000    0.0000 C   0  0
    4.6417   -0.3750    0.0000 C   0  0
   -1.0750   -1.2000    0.0000 O   0  0
   -3.9333    2.1000    0.0000 C   0  0
   -3.2167    0.8625    0.0000 C   0  0
   -3.2167    2.5125    0.0000 C   0  0
   -2.5042    1.2750    0.0000 C   0  0
    0.3542   -0.3750    0.0000 C   0  0
    3.9292    0.8625    0.0000 Cl  0  0
   -0.3583    2.5125    0.0000 O   0  0
    0.3542   -1.2000    0.0000 C   0  0
   -0.3583    0.0375    0.0000 C   0  0
   -1.7875    2.5125    0.0000 C   0  0
   -1.0750    2.1000    0.0000 C   0  0
   -4.6458    0.8625    0.0000 C   0  0
   -0.3583   -1.6125    0.0000 C   0  0
   -1.0750   -0.3750    0.0000 C   0  0
  2  4  1  0
  3  1  1  0
  4  1  1  0
  5  2  1  0
  6  3  1  0
  7  3  2  0
  8  1  2  0
  9  6  2  0
 10  7  1  0
 11 18  2  0
 12  5  2  0
 13  5  1  0
 14 34  1  0
 15 26  1  0
 16  6  1  0
 17  2  2  0
 18  8  1  0
 19  9  1  0
 20 12  1  0
 21 13  1  0
 22 23  2  0
 23 17  1  0
 24 37  1  0
 25 27  1  0
 26 28  1  0
 27 14  1  0
 28 14  1  0
 29 16  1  0
 30 17  1  0
 31 19  1  0
 32 29  1  0
 33 29  1  0
 34 35  1  0
 35 31  1  0
 36 15  1  0
 37 32  1  0
 38 33  1  0
  7 11  1  0
 19 10  2  0
 22 12  1  0
 20 21  1  0
 24 38  1  0
 15 25  1  0
M  END

><pIC50 value against TTDS00350>
7.52287874528034

><pIC50 value against TTDS00270>
6.69897000433602

$$$$

  Mrv0541 04051115152D          

 34 38  0  0  0  0            999 V2000
    2.0846   -3.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308   -2.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071   -2.0265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371   -2.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6008   -1.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613   -0.9504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976   -0.6386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    0.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3649   -1.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7996   -1.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4597   -1.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8496   -2.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4150   -2.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096   -2.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1225   -3.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641   -3.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943   -0.5931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7189   -0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1089   -1.3459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6742   -2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535    0.0824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7635    0.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1981    1.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8081    2.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9835    2.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5489    1.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9389    0.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5935    2.9904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2311    3.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6211    3.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1865    4.4444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764    5.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381    4.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281    3.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  4  3  1  0  0  0  0
  5  6  2  0  0  0  0
 10  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 20  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 20 19  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 29 28  1  0  0  0  0
 34 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  0  0  0  0
 33 31  1  0  0  0  0
 33 34  1  0  0  0  0
M  END

><pIC50 value against TTDS00350>
6.32057210338788

><pIC50 value against TTDS00270>
6.17522353752445

$$$$

  SciTegic01161211223D

 27 29  0  0  0  0            999 V2000
    7.1384   -1.4221    0.0000 C   0  0
    7.1372   -2.2503    0.0000 C   0  0
    7.8528   -2.6634    0.0000 C   0  0
    7.8510   -1.0089    0.0000 C   0  0
    8.5669   -1.4185    0.0000 C   0  0
    8.5677   -2.2461    0.0000 C   0  0
    9.2837   -2.6574    0.0000 N   0  0
    9.9946   -1.4115    0.0000 O   0  0
    9.2781   -1.0039    0.0000 C   0  0
    9.2737   -0.1782    0.0000 N   0  0
    9.9866    0.2385    0.0000 C   0  0
   10.6993   -0.1741    0.0000 C   0  0
   11.4117    0.2419    0.0000 C   0  0
   11.4078    1.0686    0.0000 C   0  0
   10.6855    1.4774    0.0000 C   0  0
    9.9760    1.0592    0.0000 C   0  0
    9.2854   -3.4832    0.0000 C   0  0
   10.0014   -3.8946    0.0000 C   0  0
    9.9997   -4.7179    0.0000 C   0  0
   10.7149   -5.1292    0.0000 C   0  0
   11.4301   -4.7148    0.0000 N   0  0
   11.4257   -3.8847    0.0000 C   0  0
   10.7100   -3.4772    0.0000 C   0  0
   10.6782    2.3032    0.0000 C   0  0
   10.6722    3.1321    0.0000 F   0  0
    9.8524    2.2966    0.0000 F   0  0
   11.5039    2.3067    0.0000 F   0  0
  3  6  2  0
 13 14  2  0
  6  7  1  0
 14 15  1  0
  1  2  2  0
 15 16  2  0
 16 11  1  0
  5  4  2  0
  7 17  1  0
  8  9  2  0
 17 18  1  0
  9  5  1  0
 18 19  2  0
  4  1  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
 23 18  1  0
  2  3  1  0
 15 24  1  0
 11 12  2  0
 24 25  1  0
  5  6  1  0
 24 26  1  0
 12 13  1  0
 24 27  1  0
M  END

><pIC50 value against TTDS00350>
5.54975089168064

><pIC50 value against TTDS00270>
6.62708799702989

$$$$

          11280715522D 1   1.00000     0.00000     0

 22 25  0     0  0            999 V2000
   -0.9366   -1.9293    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9401   -2.7530    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2314   -3.1662    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2293   -1.5163    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2811   -3.0170    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7719   -2.3356    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2796   -1.6652    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4861   -1.9258    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4915   -2.7581    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5960   -2.3378    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0082   -3.0524    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0079   -1.6223    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8231   -1.5368    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6664   -0.8690    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2775   -0.3176    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9951   -0.7282    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7031   -0.3190    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7046    0.5079    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9829    0.9163    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2740    0.5022    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6504   -1.5173    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9773    1.7404    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  9  1  0     0  0
  8  4  1  0     0  0
  4  1  2  0     0  0
  8  9  2  0     0  0
  6  7  2  0     0  0
  5  6  1  0     0  0
  7  8  1  0     0  0
  9  5  1  0     0  0
  6 10  1  0     0  0
 10 11  2  0     0  0
 10 12  1  0     0  0
 15 14  1  0     0  0
 13 16  1  0     0  0
 12 13  1  0     0  0
 14 12  2  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  1 21  1  0     0  0
  1  2  1  0     0  0
 19 22  1  0     0  0
M  END

><pIC50 value against TTDS00350>
5.88605664769316

><pIC50 value against TTDS00270>
6.30102999566398

$$$$

  Mrv0541 04051115152D          

 29 32  0  0  0  0            999 V2000
   -0.9920   -3.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -2.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -2.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -1.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -0.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    0.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    0.9830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    1.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    0.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369    1.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514    0.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514    0.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659   -0.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369   -0.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    0.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -0.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369   -1.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659    1.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659    2.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514    2.6330    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5804    2.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2948    2.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2948    1.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5804    0.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5804    0.1580    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 29  1  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
  7 29  2  0  0  0  0
  9  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 17  1  0  0  0  0
 20 17  1  0  0  0  0
 18 19  2  0  0  0  0
 21 22  2  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 24 22  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 27 28  1  0  0  0  0
M  END

><pIC50 value against TTDS00350>
8.55284196865778

><pIC50 value against TTDS00270>
6.19654288435159

$$$$

          05270816392D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    5.2861   -0.3458    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2849   -1.1732    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9997   -1.5860    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7162   -1.1727    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7133   -0.3422    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9979    0.0670    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250   -1.5833    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1401   -1.1719    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8539   -1.5855    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1413   -0.3469    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8564    0.0645    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5668   -0.3528    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2814    0.0579    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2831    0.8838    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5642    1.2972    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8526    0.8841    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5629   -1.1778    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.1367    1.2941    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.5701   -1.5851    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8560   -1.1720    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8612   -0.3472    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1479    0.0658    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4321   -0.3462    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4341   -1.1754    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1480   -1.5847    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7174    0.0660    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0032   -0.3469    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2885    0.0652    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4258   -0.3477    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.1405    0.0644    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8547   -0.3485    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4253   -1.1727    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1396   -1.5856    0.0000 C   0  0  0  0  0  0           0  0  0
 16 11  1  0     0  0
  7  8  1  0     0  0
 12 17  1  0     0  0
 16 18  1  0     0  0
  8  9  2  0     0  0
  2 19  1  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  8 10  1  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  1  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 11 12  2  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  6  1  1  0     0  0
 23 26  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
  1  2  2  0     0  0
 27 28  1  0     0  0
 13 14  2  0     0  0
 28 29  1  0     0  0
  4  7  1  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
  3  4  2  0     0  0
 29 32  1  0     0  0
 15 16  2  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDS00350>
6.60205999132796

><pIC50 value against TTDS00270>
6.03151705144607

$$$$

  SciTegic01161211233D

 33 36  0  0  0  0            999 V2000
   -4.4248  -17.8438    0.0000 C   0  0
   -4.4260  -18.6715    0.0000 C   0  0
   -3.7130  -19.0843    0.0000 C   0  0
   -2.9936  -18.6709    0.0000 C   0  0
   -2.9968  -17.8399    0.0000 C   0  0
   -3.7150  -17.4310    0.0000 C   0  0
   -3.7143  -19.9094    0.0000 C   0  0
   -3.7218  -20.7315    0.0000 F   0  0
   -2.8893  -19.9139    0.0000 F   0  0
   -4.5394  -19.9080    0.0000 F   0  0
   -2.2843  -17.4237    0.0000 C   0  0
   -1.5678  -17.8327    0.0000 N   0  0
   -2.2884  -16.5988    0.0000 O   0  0
   -0.8553  -17.4167    0.0000 C   0  0
   -0.1429  -17.8284    0.0000 C   0  0
    0.5691  -17.4130    0.0000 C   0  0
    0.5654  -16.5871    0.0000 C   0  0
   -0.1562  -16.1783    0.0000 C   0  0
   -0.8652  -16.5960    0.0000 C   0  0
    1.2773  -16.1701    0.0000 C   0  0
    1.2834  -17.8209    0.0000 N   0  0
    1.2851  -18.6470    0.0000 C   0  0
    2.7108  -17.8180    0.0000 N   0  0
    1.9940  -17.4042    0.0000 C   0  0
    3.4248  -17.4047    0.0000 C   0  0
    1.9911  -16.5792    0.0000 O   0  0
    2.7124  -18.6440    0.0000 C   0  0
    1.9999  -19.0529    0.0000 C   0  0
    1.9988  -19.8725    0.0000 C   0  0
    2.7093  -20.2843    0.0000 N   0  0
    3.4226  -19.8703    0.0000 C   0  0
    3.4203  -19.0520    0.0000 N   0  0
    4.1382  -20.2811    0.0000 N   0  0
  7  8  1  0
 16 17  2  0
 17 18  1  0
  7  9  1  0
 18 19  2  0
 19 14  1  0
  4  5  1  0
 17 20  1  0
 21 22  1  0
  7 10  1  0
  2  3  1  0
  5 11  1  0
  5  6  2  0
 21 24  1  0
 22 28  1  0
 27 23  1  0
 23 24  1  0
 16 21  1  0
 11 12  1  0
 23 25  1  0
  6  1  1  0
 24 26  2  0
 11 13  2  0
  1  2  2  0
 27 28  2  0
 12 14  1  0
 28 29  1  0
  3  7  1  0
 29 30  2  0
 14 15  2  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 32 27  1  0
 15 16  1  0
 31 33  1  0
M  END

><pIC50 value against TTDS00350>
8.30102999566398

><pIC50 value against TTDS00270>
8.39794000867204

$$$$

          11280715002D 1   1.00000     0.00000     0

 35 42  0     1  0            999 V2000
    2.0292   -6.3792    0.0000 C   0  0  1  0  0  0           0  0  0
    1.7625   -5.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5917   -5.4042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1917   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -6.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5000   -6.2125    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3500   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -7.2042    0.0000 C   0  0  1  0  0  0           0  0  0
    4.1667   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9000   -7.5542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.6917   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -2.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2292   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -8.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3417   -7.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2000   -5.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -9.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  5  2  0     0  0
  9  4  2  0     0  0
 10 11  2  0     0  0
 11  9  1  0     0  0
 12  2  1  0     0  0
 13  3  1  0     0  0
 14  1  1  0     0  0
 15 13  2  0     0  0
 16 12  2  0     0  0
 17 20  1  0     0  0
 18 10  1  0     0  0
 19 21  1  0     0  0
 20 14  1  0     0  0
 21 11  1  0     0  0
 22 18  2  0     0  0
  1 23  1  6     0  0
 20 24  1  1     0  0
 14 25  1  1     0  0
 26 12  1  0     0  0
 27 13  1  0     0  0
 28 16  1  0     0  0
 29 15  1  0     0  0
 30 24  1  0     0  0
 31 25  1  0     0  0
 32 26  2  0     0  0
 33 27  2  0     0  0
 34 33  1  0     0  0
 35 32  1  0     0  0
  7 17  1  0     0  0
  9 16  1  0     0  0
  5  3  1  0     0  0
  8 15  1  0     0  0
 28 35  2  0     0  0
  8 10  1  0     0  0
 18 19  1  0     0  0
 34 29  2  0     0  0
M  END

><pIC50 value against TTDS00350>
7.52287874528034

><pIC50 value against TTDS00270>
7.63827216398241

$$$$

  SciTegic01161211242D

 36 40  0  0  0  0            999 V2000
   12.6738   -0.9588    0.0000 N   0  0
   11.9586   -0.5459    0.0000 C   0  0
   11.2476   -0.9573    0.0000 C   0  0
   11.2461   -1.7826    0.0000 N   0  0
   11.9618   -2.1949    0.0000 C   0  0
   12.6790   -1.7819    0.0000 C   0  0
   10.5314   -2.1948    0.0000 C   0  0
   14.1027   -0.9583    0.0000 C   0  0
   14.1016   -1.7857    0.0000 C   0  0
   14.8164   -2.1985    0.0000 C   0  0
   15.5328   -1.7852    0.0000 C   0  0
   15.5300   -0.9547    0.0000 C   0  0
   14.8146   -0.5455    0.0000 C   0  0
   16.2480   -2.1966    0.0000 N   0  0
   16.9618   -1.7829    0.0000 C   0  0
   17.6735   -2.1948    0.0000 N   0  0
   17.6659   -0.5447    0.0000 C   0  0
   16.9555   -0.9600    0.0000 N   0  0
   18.3860   -0.9559    0.0000 C   0  0
   18.3849   -1.7815    0.0000 C   0  0
   19.0982   -2.1934    0.0000 N   0  0
   19.8130   -1.7809    0.0000 C   0  0
   19.8101   -0.9522    0.0000 C   0  0
   19.0963   -0.5440    0.0000 C   0  0
   19.0980   -3.0184    0.0000 C   0  0
   20.5282   -2.1923    0.0000 O   0  0
   20.5180   -0.5383    0.0000 C   0  0
   21.2344   -0.9498    0.0000 C   0  0
   21.9468   -0.5352    0.0000 C   0  0
   21.9440    0.2907    0.0000 C   0  0
   21.2230    0.7002    0.0000 C   0  0
   20.5135    0.2833    0.0000 C   0  0
   19.7964    0.6911    0.0000 Cl  0  0
   21.2367   -1.7748    0.0000 Cl  0  0
   13.3882   -0.5460    0.0000 C   0  0
   13.3880    0.2790    0.0000 O   0  0
  8  9  2  0
 17 18  1  0
 18 15  2  0
  2  3  1  0
  9 10  1  0
 19 20  1  0
  3  4  1  0
 20 21  1  0
 10 11  2  0
 21 22  1  0
  4  5  1  0
 22 23  1  0
 11 12  1  0
 23 24  2  0
 24 19  1  0
  5  6  1  0
 21 25  1  0
 12 13  2  0
 22 26  2  0
 13  8  1  0
  1  2  1  0
 27 28  2  0
 11 14  1  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 23 27  1  0
 15 16  1  0
 32 33  1  0
 16 20  2  0
 28 34  1  0
  1  6  1  0
  8 35  1  0
 19 17  2  0
 35 36  2  0
 35  1  1  0
M  END

><pIC50 value against TTDS00350>
8.44369749923271

><pIC50 value against TTDS00270>
6.62893213772826

$$$$

  SciTegic01161211242D

 33 36  0  0  0  0            999 V2000
   10.4027  -19.6125    0.0000 C   0  0
   10.4016  -20.4398    0.0000 C   0  0
   11.1164  -20.8527    0.0000 C   0  0
   11.8328  -20.4394    0.0000 C   0  0
   11.8300  -19.6088    0.0000 C   0  0
   11.1146  -19.1997    0.0000 C   0  0
   12.5480  -20.8507    0.0000 N   0  0
   13.2618  -20.4371    0.0000 C   0  0
   13.9735  -20.8489    0.0000 N   0  0
   13.9659  -19.1989    0.0000 C   0  0
   13.2555  -19.6142    0.0000 N   0  0
   14.6860  -19.6101    0.0000 C   0  0
   14.6849  -20.4357    0.0000 C   0  0
   15.3982  -20.8476    0.0000 N   0  0
   16.1130  -20.4351    0.0000 C   0  0
   16.1101  -19.6064    0.0000 C   0  0
   15.3963  -19.1982    0.0000 C   0  0
   15.3980  -21.6726    0.0000 C   0  0
   16.8282  -20.8464    0.0000 O   0  0
   16.8180  -19.1925    0.0000 C   0  0
   17.5344  -19.6039    0.0000 C   0  0
   18.2468  -19.1894    0.0000 C   0  0
   18.2440  -18.3635    0.0000 C   0  0
   17.5230  -17.9539    0.0000 C   0  0
   16.8135  -18.3708    0.0000 C   0  0
   16.0964  -17.9631    0.0000 Cl  0  0
   17.5367  -20.4289    0.0000 Cl  0  0
    9.6882  -19.2001    0.0000 N   0  0
    8.9738  -19.6128    0.0000 C   0  0
    8.2592  -19.2005    0.0000 C   0  0
    8.9740  -20.4378    0.0000 O   0  0
    7.5449  -19.6131    0.0000 C   0  0
    6.8303  -19.2008    0.0000 N   0  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
  8  9  1  0
 15 19  2  0
  9 13  2  0
  4  5  1  0
 20 21  2  0
 12 10  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
 11  8  2  0
 24 25  2  0
 25 20  1  0
 16 20  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 21 27  1  0
 12 13  1  0
  1 28  1  0
  1  2  2  0
 28 29  1  0
 13 14  1  0
 29 30  1  0
  4  7  1  0
 29 31  2  0
 14 15  1  0
 30 32  1  0
  3  4  2  0
 32 33  1  0
M  END

><pIC50 value against TTDS00350>
8.32790214206428

><pIC50 value against TTDS00270>
6.62160209905186

$$$$

  SciTegic07061118172D

 31 34  0  0  0  0            999 V2000
    8.7486    0.4500    0.0000 C   0  0
    8.7474   -0.3773    0.0000 C   0  0
    9.4622   -0.7902    0.0000 C   0  0
   10.1787   -0.3769    0.0000 C   0  0
   10.1758    0.4537    0.0000 C   0  0
    9.4604    0.8628    0.0000 C   0  0
    9.4580    1.6878    0.0000 N   0  0
   10.8887    0.8689    0.0000 C   0  0
    8.0326   -0.7893    0.0000 N   0  0
   10.1712    2.1024    0.0000 C   0  0
   10.8848    1.6897    0.0000 N   0  0
   11.5975    2.1036    0.0000 C   0  0
   11.5955    2.9295    0.0000 C   0  0
   10.8748    3.3397    0.0000 C   0  0
   10.1650    2.9234    0.0000 N   0  0
   12.3111    1.6959    0.0000 C   0  0
   12.3118    0.8697    0.0000 C   0  0
   13.0264    0.4591    0.0000 C   0  0
   13.7409    0.8735    0.0000 C   0  0
   13.7361    1.7027    0.0000 N   0  0
   13.0209    2.1096    0.0000 C   0  0
    7.3185   -0.3762    0.0000 C   0  0
    6.6037   -0.7881    0.0000 C   0  0
    7.3191    0.4488    0.0000 O   0  0
    5.8903   -0.3729    0.0000 C   0  0
    5.1760   -0.7841    0.0000 C   0  0
    5.1749   -1.6100    0.0000 C   0  0
    5.8941   -2.0229    0.0000 C   0  0
    6.6054   -1.6093    0.0000 C   0  0
    4.4606   -2.0229    0.0000 C   0  0
    3.7459   -1.6108    0.0000 Cl  0  0
 15 10  1  0
  3  4  2  0
  5  8  1  0
 16 17  2  0
 17 18  1  0
  2  9  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  7 10  1  0
 20 21  2  0
 21 16  1  0
 12 16  1  0
  2  3  1  0
  9 22  1  0
 10 11  2  0
 22 23  1  0
  5  6  2  0
 22 24  2  0
 11 12  1  0
 23 25  2  0
  6  1  1  0
 25 26  1  0
 12 13  2  0
 26 27  2  0
  1  2  2  0
 27 28  1  0
 13 14  1  0
 28 29  2  0
 29 23  1  0
  6  7  1  0
 27 30  1  0
 14 15  2  0
 30 31  1  0
M  END

><pIC50 value against TTDS00350>
5.15801519540989

><pIC50 value against TTDS00270>
6.61083391563547

$$$$

  SciTegic01161211242D

 28 31  0  0  0  0            999 V2000
   -3.0973  -12.8666    0.0000 C   0  0
   -3.0984  -13.6940    0.0000 C   0  0
   -2.3836  -14.1069    0.0000 C   0  0
   -1.6672  -13.6935    0.0000 C   0  0
   -1.6700  -12.8630    0.0000 C   0  0
   -2.3854  -12.4539    0.0000 C   0  0
   -0.9520  -14.1049    0.0000 N   0  0
   -0.2382  -13.6913    0.0000 C   0  0
    0.4735  -14.1031    0.0000 N   0  0
    0.4659  -12.4531    0.0000 C   0  0
   -0.2445  -12.8684    0.0000 N   0  0
    1.1860  -12.8643    0.0000 C   0  0
    1.1849  -13.6898    0.0000 C   0  0
    1.8982  -14.1018    0.0000 N   0  0
    2.6130  -13.6893    0.0000 C   0  0
    2.6101  -12.8606    0.0000 C   0  0
    1.8963  -12.4524    0.0000 C   0  0
    1.8980  -14.9268    0.0000 C   0  0
    3.3282  -14.1006    0.0000 O   0  0
    3.3180  -12.4466    0.0000 C   0  0
    4.0344  -12.8581    0.0000 C   0  0
    4.7468  -12.4436    0.0000 C   0  0
    4.7440  -11.6177    0.0000 C   0  0
    4.0230  -11.2081    0.0000 C   0  0
    3.3135  -11.6250    0.0000 C   0  0
    2.5964  -11.2172    0.0000 Cl  0  0
    4.0367  -13.6831    0.0000 Cl  0  0
   -3.8118  -12.4543    0.0000 N   0  0
  1  2  2  0
 13 14  1  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
  8  9  1  0
 15 19  2  0
  9 13  2  0
  4  5  1  0
 20 21  2  0
 12 10  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
 11  8  2  0
 24 25  2  0
 25 20  1  0
 16 20  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 21 27  1  0
 12 13  1  0
  1 28  1  0
M  END

><pIC50 value against TTDS00350>
8.63827216398241

><pIC50 value against TTDS00270>
6.30891850787703

$$$$

  SciTegic12111210002D

 32 34  0  0  0  0            999 V2000
    0.1958    4.8792    0.0000 C   0  0
    0.1958    5.7042    0.0000 C   0  0
   -1.2333    2.4083    0.0000 C   0  0
   -0.5208   -3.7792    0.0000 C   0  0
   -0.5208   -2.9542    0.0000 C   0  0
   -1.2333    3.2333    0.0000 N   0  0
   -1.2333   -2.5417    0.0000 C   0  0
    0.9083    4.4667    0.0000 C   0  0
   -1.9500    1.9958    0.0000 N   0  0
   -0.5208    4.4667    0.0000 C   0  0
    0.1958   -2.5417    0.0000 N   0  0
   -1.2333   -1.7167    0.0000 C   0  0
   -0.5208    3.6458    0.0000 C   0  0
   -0.5208    1.9958    0.0000 O   0  0
    0.1958   -4.1917    0.0000 O   0  0
   -1.9500   -1.3042    0.0000 O   0  0
    1.0208    5.7042    0.0000 F   0  0
    0.1958    6.5292    0.0000 F   0  0
   -0.6292    5.7042    0.0000 F   0  0
    0.9083    3.6458    0.0000 C   0  0
   -1.2333   -4.1917    0.0000 N   0  0
   -1.9500    1.1708    0.0000 C   0  0
   -1.9500   -0.4792    0.0000 C   0  0
    0.1958   -1.7167    0.0000 C   0  0
    0.1958    3.2333    0.0000 C   0  0
    1.6250    4.8792    0.0000 Cl  0  0
   -0.5208   -1.3042    0.0000 C   0  0
   -1.2333    0.7583    0.0000 C   0  0
   -2.6625    0.7583    0.0000 C   0  0
   -1.2333   -0.0667    0.0000 C   0  0
   -2.6625   -0.0667    0.0000 C   0  0
   -1.2333   -5.0167    0.0000 C   0  0
  2  1  1  0
  3  6  1  0
  4  5  1  0
  5  7  2  0
  6 13  1  0
  7 12  1  0
  8  1  1  0
  9  3  1  0
 10  1  2  0
 11 24  2  0
 12 16  1  0
 13 10  1  0
 14  3  2  0
 15  4  2  0
 16 23  1  0
 17  2  1  0
 18  2  1  0
 19  2  1  0
 20  8  2  0
 21  4  1  0
 22  9  1  0
 23 30  1  0
 24 27  1  0
 25 13  2  0
 26  8  1  0
 27 12  2  0
 28 22  1  0
 29 22  2  0
 30 28  2  0
 31 29  1  0
 32 21  1  0
 25 20  1  0
 23 31  2  0
  5 11  1  0
M  END

><pIC50 value against TTDS00350>
7.09691001300806

><pIC50 value against TTDS00270>
8

$$$$

          11280715342D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    5.9417   -6.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -6.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3500   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -5.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3542   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -7.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6250   -1.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6625   -6.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6417   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -9.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0542   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -8.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -9.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0750   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7750   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0792   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0875   -9.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792  -10.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750   -8.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625   -9.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -6.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4917   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4792   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5 11  2  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  7  1  0     0  0
  9 15  1  0     0  0
 10  1  2  0     0  0
 11 12  1  0     0  0
 12  4  1  0     0  0
 13 24  2  0     0  0
 14  6  2  0     0  0
 15  3  2  0     0  0
 16  8  1  0     0  0
 17  2  2  0     0  0
 18  9  2  0     0  0
 19 16  1  0     0  0
 20 22  2  0     0  0
 21  6  1  0     0  0
 22 25  1  0     0  0
 23 28  2  0     0  0
 24 29  1  0     0  0
 25 12  2  0     0  0
 26  7  2  0     0  0
 27 14  1  0     0  0
 28 19  1  0     0  0
 29 19  2  0     0  0
 30 17  1  0     0  0
 31 21  2  0     0  0
 32 30  2  0     0  0
 33 31  1  0     0  0
 32 26  1  0     0  0
  5 20  1  0     0  0
 13 23  1  0     0  0
 14 18  1  0     0  0
 33 27  2  0     0  0
M  END

><pIC50 value against TTDS00350>
5.27327279097343

><pIC50 value against TTDS00270>
6.97881070093006

$$$$

  SciTegic01161211242D

 33 36  0  0  0  0            999 V2000
    3.1402   -7.7667    0.0000 C   0  0
    3.1391   -8.5940    0.0000 C   0  0
    3.8539   -9.0069    0.0000 C   0  0
    4.5703   -8.5936    0.0000 C   0  0
    4.5675   -7.7630    0.0000 C   0  0
    3.8521   -7.3539    0.0000 C   0  0
    5.2855   -9.0049    0.0000 N   0  0
    5.9993   -8.5913    0.0000 C   0  0
    6.7110   -9.0031    0.0000 N   0  0
    6.7034   -7.3531    0.0000 C   0  0
    5.9930   -7.7684    0.0000 N   0  0
    7.4235   -7.7643    0.0000 C   0  0
    7.4224   -8.5899    0.0000 C   0  0
    8.1357   -9.0018    0.0000 N   0  0
    8.8505   -8.5893    0.0000 C   0  0
    8.8476   -7.7606    0.0000 C   0  0
    8.1338   -7.3524    0.0000 C   0  0
    8.1355   -9.8268    0.0000 C   0  0
    9.5657   -9.0006    0.0000 O   0  0
    9.5555   -7.3467    0.0000 C   0  0
   10.2719   -7.7581    0.0000 C   0  0
   10.9843   -7.3436    0.0000 C   0  0
   10.9815   -6.5177    0.0000 C   0  0
   10.2605   -6.1081    0.0000 C   0  0
    9.5510   -6.5250    0.0000 C   0  0
    8.8339   -6.1173    0.0000 Cl  0  0
   10.2742   -8.5831    0.0000 Cl  0  0
    2.4257   -7.3543    0.0000 N   0  0
    1.7113   -7.7670    0.0000 C   0  0
    0.9967   -7.3547    0.0000 C   0  0
    0.2824   -7.7673    0.0000 C   0  0
   -0.4322   -7.3550    0.0000 O   0  0
    0.9965   -6.5297    0.0000 O   0  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
  8  9  1  0
 15 19  2  0
  9 13  2  0
  4  5  1  0
 20 21  2  0
 12 10  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
 11  8  2  0
 24 25  2  0
 25 20  1  0
 16 20  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 21 27  1  0
 12 13  1  0
  1 28  1  0
  1  2  2  0
 28 29  1  0
 13 14  1  0
 29 30  1  0
  4  7  1  0
 14 15  1  0
 30 31  1  0
  3  4  2  0
 15 16  1  0
 31 32  1  0
  7  8  1  0
 30 33  1  0
M  END

><pIC50 value against TTDS00350>
8.63827216398241

><pIC50 value against TTDS00270>
6.37571790416433

$$$$
