
          11280715472D 1   1.00000     0.00000     0

 37 39  0     0  0            999 V2000
    7.7917   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -2.6542    0.0000 N   0  0  3  0  0  0           0  0  0
    8.5042   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2167   -1.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5042   -3.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9875   -1.5250    0.0000 S   0  0  3  0  0  0           0  0  0
    8.5000   -0.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2125   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9292   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -2.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3542   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2167   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9250    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2042    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -2.3500    0.0000 O   0  0  0  0  0  0           0  0  0
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    5.6917   -3.6667    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3542   -1.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7542   -0.7917    0.0000 C   0  0  3  0  0  0           0  0  0
   12.0667   -0.1792    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3542    1.0583    0.0000 F   0  0  0  0  0  0           0  0  0
    8.4917    1.0583    0.0000 F   0  0  0  0  0  0           0  0  0
    2.8125   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -2.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1625   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7875   -0.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2250   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5000   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7 13  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10 29  1  0     0  0
 11  3  1  0     0  0
 12 11  1  0     0  0
 13 12  2  0     0  0
 14 19  1  0     0  0
 15  5  1  0     0  0
 16  7  1  0     0  0
 17  8  1  0     0  0
 18 15  1  0     0  0
 19 20  2  0     0  0
 20 12  1  0     0  0
 21 10  2  0     0  0
 22 10  2  0     0  0
 23 18  2  0     0  0
 24 16  2  0     0  0
 25  4  1  0     0  0
 26 16  1  0     0  0
 27 14  1  0     0  0
 28 20  1  0     0  0
 29 33  1  0     0  0
 30 18  1  0     0  0
 31 10  1  0     0  0
 32 26  1  0     0  0
 33 34  1  0     0  0
 34 30  1  0     0  0
 35 25  1  0     0  0
 36 25  1  0     0  0
 37 32  1  0     0  0
  6  5  2  0     0  0
 17  9  2  0     0  0
 14  7  2  0     0  0
M  END

><pIC50 value against TTDS00008>
10.2076083105017

><pIC50 value against TTDS00249>
5.27572413039921

$$$$

  CDK    6/4/10,11:41

 39 44  0  0  0  0  0  0  0  0999 V2000
    4.1944   -8.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932   -9.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081  -10.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063   -8.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6216   -8.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6224   -9.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3377  -10.2091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0527   -9.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0480   -8.9644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3321   -8.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4784  -10.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643   -9.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4798   -8.5626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4796   -7.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3277   -7.7322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0400   -7.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7520   -7.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4638   -7.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4599   -6.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7382   -6.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0294   -6.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1701   -6.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9260   -6.4010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2509   -5.2495    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0567   -5.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4733   -5.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2978   -5.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7067   -5.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2851   -4.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4619   -4.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0495  -10.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3354   -9.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6206  -10.2120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0878   -9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8005  -10.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054  -11.0288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914  -11.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6275  -11.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5217  -11.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 22 23  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 26  1  0  0  0  0 
 25 24  1  0  0  0  0 
 24 22  1  0  0  0  0 
 19 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 31  1  0  0  0  0 
 10 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
  5  4  2  0  0  0  0 
 17 18  1  0  0  0  0 
 33 38  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
 36 39  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.92081875395237

><pIC50 value against TTDS00249>
7

$$$$

  CDK    6/4/10,11:41

 41 46  0  0  0  0  0  0  0  0999 V2000
   -0.5889   -9.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5901  -10.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1247  -10.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229   -8.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8383   -9.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391  -10.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5544  -10.6258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2694  -10.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646   -9.3811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5487   -8.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049  -10.6309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0190  -10.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444   -8.1489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2566   -7.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687   -8.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6805   -7.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765   -6.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9549   -6.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -6.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3868   -6.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1427   -6.8177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4676   -5.6662    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734   -5.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6900   -6.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5145   -6.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9234   -5.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5017   -4.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6786   -4.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7338  -10.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4480  -10.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1628  -10.6287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8711  -10.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5838  -10.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5887  -11.4455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8747  -11.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558  -11.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3116  -11.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9071   -4.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7321   -4.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035   -8.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3037   -8.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  2  0  0  0  0 
  4  1  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 21 24  1  0  0  0  0 
 23 22  1  0  0  0  0 
 22 20  1  0  0  0  0 
 17 20  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
  2  3  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 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 10 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
 31 36  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
  5  4  2  0  0  0  0 
 34 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
 27 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
 38 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
  1 40  1  0  0  0  0 
 19 14  1  0  0  0  0 
 40 41  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.16115090926275

><pIC50 value against TTDS00249>
6.88605664769316

$$$$

  SciTegic01161211252D

 43 49  0  0  0  0            999 V2000
    4.2869   -3.2720    0.0000 C   0  0
    4.2608   -4.0996    0.0000 C   0  0
    4.9634   -4.5342    0.0000 C   0  0
    5.6926   -4.1422    0.0000 C   0  0
    5.7147   -3.3113    0.0000 C   0  0
    5.0114   -2.8805    0.0000 C   0  0
    6.3961   -4.5728    0.0000 C   0  0
    6.4148   -5.3988    0.0000 C   0  0
    7.1750   -4.2997    0.0000 N   0  0
    7.6758   -4.9561    0.0000 C   0  0
    7.2085   -5.6345    0.0000 N   0  0
    7.7093   -6.2888    0.0000 C   0  0
    8.4862   -6.0146    0.0000 C   0  0
    8.4655   -5.1910    0.0000 S   0  0
    5.7088   -5.8242    0.0000 C   0  0
    4.9863   -5.4223    0.0000 C   0  0
    4.2791   -5.8470    0.0000 C   0  0
    5.7246   -6.6462    0.0000 N   0  0
    5.0205   -7.0732    0.0000 C   0  0
    4.2894   -6.6742    0.0000 N   0  0
    5.0395   -7.8984    0.0000 N   0  0
    4.3320   -8.3241    0.0000 C   0  0
    3.6144   -7.9216    0.0000 C   0  0
    2.9074   -8.3464    0.0000 C   0  0
    4.3531   -9.1453    0.0000 C   0  0
    3.6490   -9.5725    0.0000 C   0  0
    2.9261   -9.1718    0.0000 C   0  0
    3.6652  -10.3980    0.0000 N   0  0
    2.9564  -10.8185    0.0000 C   0  0
    2.9706  -11.6404    0.0000 C   0  0
    3.6919  -12.0430    0.0000 O   0  0
    4.4005  -11.6174    0.0000 C   0  0
    4.3879  -10.7893    0.0000 C   0  0
    5.0327   -2.0933    0.0000 N   0  0
    4.3374   -1.6480    0.0000 C   0  0
    3.6041   -2.0275    0.0000 O   0  0
    4.3754   -0.8233    0.0000 C   0  0
    5.1086   -0.4437    0.0000 C   0  0
    5.8025   -0.8899    0.0000 C   0  0
    6.5352   -0.5110    0.0000 C   0  0
    6.5737    0.3146    0.0000 C   0  0
    5.8733    0.7599    0.0000 C   0  0
    5.1434    0.3785    0.0000 C   0  0
 22 23  2  0
  7  8  2  0
 23 24  1  0
 24 27  2  0
 11 12  1  0
 26 25  2  0
 25 22  1  0
 26 27  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
  1  2  2  0
  3  4  2  0
 15 16  2  0
 16 17  1  0
 17 20  2  0
  8 11  1  0
 26 28  1  0
 28 29  1  0
 19 18  2  0
 18 15  1  0
  8 15  1  0
 19 20  1  0
 10  9  2  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  6 34  1  0
  9  7  1  0
  4  7  1  0
 10 11  1  0
  4  5  1  0
  2  3  1  0
 19 21  1  0
  5  6  2  0
 21 22  1  0
  6  1  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 38  1  0
M  END

><pIC50 value against TTDS00008>
7.53760200210104

><pIC50 value against TTDS00249>
7.13667713987954

$$$$

          05080814042D 1   1.00000     0.00000     0

 29 34  0     0  0            999 V2000
    6.0265   -0.7254    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0253   -1.5531    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7405   -1.9662    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7387   -0.3124    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4544   -0.7216    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4547   -1.5532    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2455   -1.8099    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7341   -1.1371    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2451   -0.4645    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4968    0.3152    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2817    0.5706    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0115    0.9828    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4963    1.6508    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2830    1.3951    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8958    1.9479    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7230    2.7567    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9321    3.0017    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3227    2.4550    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3137   -0.3130    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8851    0.5130    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8879   -0.3166    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6025   -0.7253    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6007    0.9260    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3128    0.5120    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0251    0.9216    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0267    1.7450    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3100    2.1570    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6005    1.7451    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6811    1.6937    0.0000 C   0  0  0  0  0  0           0  0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  2  0     0  0
 19 24  2  0     0  0
  9  5  1  0     0  0
 23 20  2  0     0  0
 10 11  2  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 21 22  2  0     0  0
 22 19  1  0     0  0
  1 19  1  0     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
 11 14  1  0     0  0
 24 25  1  0     0  0
 13 12  1  0     0  0
 25 26  2  0     0  0
 12 10  1  0     0  0
 26 27  1  0     0  0
  9 10  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  2  3  1  0     0  0
 15 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5

><pIC50 value against TTDS00249>
6

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
    9.3027  -10.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3016  -11.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0164  -11.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0146  -10.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7300  -10.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307  -11.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4460  -11.6758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1611  -11.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563  -10.4311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4404  -10.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5868  -11.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8726  -11.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4360   -9.1989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1483   -8.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8603   -9.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5721   -8.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5682   -7.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8465   -7.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1377   -7.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2784   -7.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0343   -7.8677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3593   -6.7162    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.1650   -6.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5816   -7.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4062   -7.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8151   -6.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3934   -5.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5703   -5.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1578  -11.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4437  -11.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7289  -11.6787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0205  -11.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3079  -11.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3030  -12.4955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0169  -12.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7358  -12.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5866  -12.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7988   -5.0971    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5882  -10.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5880   -9.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 14  1  0  0  0  0 
 20 21  2  0  0  0  0 
  4  1  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 21 24  1  0  0  0  0 
 23 22  1  0  0  0  0 
 22 20  1  0  0  0  0 
 17 20  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
  2  3  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 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 10 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
 31 36  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
  5  4  2  0  0  0  0 
 34 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
 27 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
  1 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 39 40  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.47495519296316

><pIC50 value against TTDS00249>
5.15801519540989

$$$$

  SciTegic01161211242D

 37 40  0  0  0  0            999 V2000
   10.2402   -0.8708    0.0000 C   0  0
   10.2391   -1.6982    0.0000 C   0  0
   10.9539   -2.1110    0.0000 C   0  0
   10.9521   -0.4580    0.0000 C   0  0
   11.6675   -0.8672    0.0000 C   0  0
   11.6682   -1.6940    0.0000 C   0  0
   12.3835   -2.1050    0.0000 N   0  0
   13.0986   -1.6902    0.0000 C   0  0
   13.0938   -0.8602    0.0000 N   0  0
   12.3779   -0.4530    0.0000 C   0  0
   12.3735    0.3720    0.0000 N   0  0
   13.0858    0.7883    0.0000 C   0  0
    9.5257   -0.4585    0.0000 N   0  0
    8.8113   -0.8705    0.0000 C   0  0
    8.0290   -0.6087    0.0000 C   0  0  2  0  0  0
    8.8115   -1.6961    0.0000 O   0  0
    7.7794    0.1814    0.0000 C   0  0
    6.9544    0.1887    0.0000 C   0  0
    6.6925   -0.5937    0.0000 C   0  0
    7.3557   -1.0844    0.0000 N   0  0
    7.3467   -1.9093    0.0000 C   0  0
    6.6277   -2.3140    0.0000 C   0  0
    8.0566   -2.3296    0.0000 O   0  0
    5.9178   -1.8937    0.0000 C   0  0
    9.5243   -2.1101    0.0000 O   0  0
    9.5236   -2.9351    0.0000 C   0  0
   13.7978    0.3761    0.0000 C   0  0
   14.5096    0.7917    0.0000 C   0  0
   14.5057    1.6176    0.0000 C   0  0
   13.7840    2.0261    0.0000 C   0  0
   13.0752    1.6082    0.0000 C   0  0
    8.8088   -3.3470    0.0000 C   0  0
    8.8082   -4.1720    0.0000 O   0  0
    8.0934   -4.5840    0.0000 C   0  0
   15.2261    0.3827    0.0000 Cl  0  0
   13.7994   -0.4489    0.0000 F   0  0
   15.2174    2.0348    0.0000 F   0  0
  8  9  1  0
  4  1  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  1  0
 21 23  2  0
 10 11  1  0
 22 24  2  0
  2  3  1  0
  2 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 12 27  2  0
  1 13  1  0
 27 28  1  0
  3  6  2  0
 28 29  2  0
 13 14  1  0
 29 30  1  0
  6  7  1  0
 30 31  2  0
 31 12  1  0
 15 14  1  1
 26 32  1  0
  1  2  2  0
 32 33  1  0
 14 16  2  0
 33 34  1  0
 15 17  1  0
 28 35  1  0
  7  8  2  0
 27 36  1  0
  5  4  2  0
 29 37  1  0
M  END

><pIC50 value against TTDS00008>
6.22184874961636

><pIC50 value against TTDS00249>
7.74472749489669

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
   -0.9848  -16.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9859  -17.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2711  -17.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729  -15.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4425  -16.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4432  -17.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1585  -17.5466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736  -17.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688  -16.3019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529  -15.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7007  -17.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4149  -17.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6993  -15.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995  -15.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485  -15.0697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8608  -14.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5728  -15.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2846  -14.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807  -13.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5590  -13.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8502  -13.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9909  -13.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7468  -13.7385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0718  -12.5870    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8775  -12.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2941  -13.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1187  -13.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5276  -12.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1059  -11.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2828  -11.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1297  -17.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8438  -17.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5586  -17.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2670  -17.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9796  -17.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9845  -18.3663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2706  -18.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5517  -18.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7074  -18.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1312  -13.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 22 23  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 26  1  0  0  0  0 
 25 24  1  0  0  0  0 
 24 22  1  0  0  0  0 
 19 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 31  1  0  0  0  0 
 10 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
  5  4  2  0  0  0  0 
 17 18  1  0  0  0  0 
 33 38  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
 36 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 21 40  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.55284196865778

><pIC50 value against TTDS00249>
5.44369749923271

$$$$

          11280715222D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
    2.3500   -2.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5667   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -1.4792    0.0000 S   0  0  0  0  0  0           0  0  0
    3.6667   -2.1542    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8542   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375    0.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8500   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -2.1667    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5708   -0.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0792   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542    1.1625    0.0000 C   0  0  2  0  0  0           0  0  0
    4.9042   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -2.8667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5833   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000   -4.2125    0.0000 F   0  0  0  0  0  0           0  0  0
    0.1417   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  4  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8 15  2  0     0  0
  9  8  1  0     0  0
 10  3  1  0     0  0
 11 18  1  0     0  0
 12 24  2  0     0  0
 13  6  1  0     0  0
 14  6  1  0     0  0
 15  7  1  0     0  0
 16  9  1  0     0  0
 17 13  1  0     0  0
 18 14  1  0     0  0
 19 10  1  0     0  0
 20 10  2  0     0  0
 21 16  1  0     0  0
 22  6  1  0     0  0
 23 26  2  0     0  0
 24 28  1  0     0  0
 25 19  2  0     0  0
 26 20  1  0     0  0
 27 23  1  0     0  0
 28  7  2  0     0  0
 29 11  1  0     0  0
 16 30  1  1     0  0
 31 21  2  0     0  0
 32 21  1  0     0  0
 33 32  2  0     0  0
 34 31  1  0     0  0
 35 33  1  0     0  0
  2  5  1  0     0  0
 11 17  1  0     0  0
 25 23  1  0     0  0
 12  8  1  0     0  0
 35 34  2  0     0  0
M  END

><pIC50 value against TTDS00008>
5.76955107862173

><pIC50 value against TTDS00249>
6.55284196865778

$$$$

          11280715042D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
   -0.9625   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9625   -5.3417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4833   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4583   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6500   -3.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1167   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3125   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4583   -5.5000    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1750   -4.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8292   -3.3167    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.4583   -3.0250    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1750   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7500   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -4.9167    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1375   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -4.5542    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0750   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4958   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -2.4917    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.5625   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8833   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8583   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6708   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0708   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 10  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  2  2  0     0  0
  8  9  1  0     0  0
  9  1  2  0     0  0
 10  8  1  0     0  0
 11  4  1  0     0  0
 12 13  1  0     0  0
 13  8  2  0     0  0
 14  3  2  0     0  0
 15  7  1  0     0  0
 16 11  1  0     0  0
 17  7  1  0     0  0
 18 15  2  0     0  0
 19 23  1  0     0  0
 20  6  2  0     0  0
 21 17  1  0     0  0
 22 11  2  0     0  0
 23 21  2  0     0  0
 24 26  1  0     0  0
 25 34  1  0     0  0
 26 27  2  0     0  0
 27 21  1  0     0  0
 28 16  1  0     0  0
 29 16  1  0     0  0
 30 13  1  0     0  0
 31 19  1  0     0  0
 32 31  1  0     0  0
 33 24  1  0     0  0
 34 29  1  0     0  0
 35 28  1  0     0  0
  5  3  1  0     0  0
 12  4  2  0     0  0
 18 14  1  0     0  0
 24 19  2  0     0  0
 25 35  1  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.46092390120722

><pIC50 value against TTDS00249>
5.55595520408192

$$$$

  SciTegic01161211233D

 26 29  0  0  0  0            999 V2000
   11.3791   -1.4888    0.0000 C   0  0
   11.3779   -2.3168    0.0000 C   0  0
   12.0934   -2.7300    0.0000 C   0  0
   12.8104   -2.3164    0.0000 C   0  0
   12.8075   -1.4851    0.0000 C   0  0
   12.0916   -1.0756    0.0000 C   0  0
   13.5211   -1.0695    0.0000 C   0  0
   14.2804   -1.4019    0.0000 N   0  0
   13.6080   -0.2474    0.0000 S   0  0
   14.4150   -0.0726    0.0000 C   0  0
   14.8282   -0.7849    0.0000 C   0  0
   15.6470   -0.7833    0.0000 C   0  0
   16.0589   -0.0710    0.0000 C   0  0
   15.6458    0.6413    0.0000 C   0  0
   14.8208    0.6413    0.0000 C   0  0
   10.6624   -2.7291    0.0000 N   0  0
    9.9477   -2.3157    0.0000 C   0  0
    9.9488   -1.4901    0.0000 C   0  0
    9.2349   -1.0767    0.0000 C   0  0
    8.5185   -1.4891    0.0000 N   0  0
    8.5205   -2.3191    0.0000 C   0  0
    9.2350   -2.7286    0.0000 C   0  0
    7.8066   -2.7338    0.0000 C   0  0
    7.0904   -2.3230    0.0000 N   0  0
    7.8088   -3.5595    0.0000 O   0  0
    7.0881   -1.4973    0.0000 C   0  0
  1  2  2  0
  5  7  1  0
 10 15  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  2  0
  2 16  1  0
  3  4  2  0
 16 17  1  0
 17 18  2  0
  8 11  1  0
 18 19  1  0
 10  9  1  0
 19 20  2  0
  9  7  1  0
 20 21  1  0
 10 11  2  0
 21 22  2  0
 22 17  1  0
  4  5  1  0
 21 23  1  0
  2  3  1  0
 23 24  1  0
  5  6  2  0
 23 25  2  0
  6  1  1  0
 24 26  1  0
M  END

><pIC50 value against TTDS00008>
5.44369749923271

><pIC50 value against TTDS00249>
5.95860731484178

$$$$

  SciTegic01161211252D

 32 34  0  0  0  0            999 V2000
   13.5331   -1.7110    0.0000 N   0  0
   14.2495   -1.2977    0.0000 C   0  0
   14.2466   -0.4672    0.0000 N   0  0
   13.5313   -0.0580    0.0000 C   0  0
   12.8182   -1.2982    0.0000 C   0  0
   12.8206   -0.4726    0.0000 C   0  0
   12.1079   -0.0596    0.0000 C   0  0
   11.3924   -0.4711    0.0000 C   0  0
   11.3941   -1.2998    0.0000 C   0  0
   12.1074   -1.7090    0.0000 C   0  0
   10.6806   -1.7140    0.0000 O   0  0
    9.9652   -1.3032    0.0000 C   0  0
   10.6779   -0.0587    0.0000 O   0  0
    9.9635   -0.4713    0.0000 C   0  0
    9.2489   -0.0589    0.0000 C   0  0
    8.5345   -0.4716    0.0000 C   0  0
    7.8200   -0.0592    0.0000 C   0  0
    7.1056   -0.4718    0.0000 C   0  0
    6.3910   -0.0594    0.0000 C   0  0
    5.6766   -0.4721    0.0000 C   0  0
    5.6768   -1.2971    0.0000 O   0  0
    4.9621   -0.0597    0.0000 N   0  0
    4.2477   -0.4723    0.0000 O   0  0
   13.5277    0.7670    0.0000 N   0  0
   14.2404    1.1825    0.0000 C   0  0
   14.9561    0.7716    0.0000 C   0  0
   15.6683    1.1865    0.0000 C   0  0
   15.6652    2.0124    0.0000 C   0  0
   14.9440    2.4216    0.0000 C   0  0
   14.2347    2.0044    0.0000 C   0  0
   16.3844    0.7767    0.0000 C   0  0
   17.0958    0.3667    0.0000 C   0  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
  3  4  2  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
  4  6  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
 10  5  2  0
 20 22  1  0
  1  2  2  0
 22 23  1  0
  9 11  1  0
  4 24  1  0
  5  1  1  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
  5  6  1  0
 26 27  1  0
  8 13  1  0
 27 28  2  0
  2  3  1  0
 28 29  1  0
 13 14  1  0
 29 30  2  0
 30 25  1  0
  6  7  2  0
 27 31  1  0
 14 15  1  0
 31 32  3  0
M  END

><pIC50 value against TTDS00008>
6.07109230975605

><pIC50 value against TTDS00249>
7.80410034759077

$$$$

          05080814042D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    9.2111  -14.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2099  -15.1982    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9247  -15.6110    0.0000 N   0  0  0  0  0  0           0  0  0
    9.9229  -13.9580    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6383  -14.3672    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6386  -15.1982    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4290  -15.4548    0.0000 N   0  0  0  0  0  0           0  0  0
   11.9174  -14.7823    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4286  -14.1102    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6802  -13.3308    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4647  -13.0756    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1951  -12.6635    0.0000 N   0  0  0  0  0  0           0  0  0
   11.6797  -11.9959    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4660  -12.2515    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0785  -11.6988    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9058  -10.8904    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1153  -10.6457    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5062  -11.1920    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4986  -13.9586    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0707  -13.1330    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0735  -13.9623    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7878  -14.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7860  -12.7203    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4977  -13.1340    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3606  -14.3775    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6446  -13.9676    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9317  -14.3828    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2156  -13.9730    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5148  -10.3339    0.0000 F   0  0  0  0  0  0           0  0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  2  0     0  0
 19 24  2  0     0  0
  9  5  1  0     0  0
 23 20  2  0     0  0
 10 11  2  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 21 22  2  0     0  0
 22 19  1  0     0  0
  1 19  1  0     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
 11 14  1  0     0  0
 21 25  1  0     0  0
 13 12  1  0     0  0
 25 26  1  0     0  0
 12 10  1  0     0  0
 26 27  1  0     0  0
  9 10  1  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 16 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.82390874094432

><pIC50 value against TTDS00249>
5.29073003902417

$$$$

  SciTegic04151115542D

 26 29  0  0  0  0            999 V2000
   10.7073  -17.4810    0.0000 N   0  0
   11.4228  -17.0682    0.0000 C   0  0
   11.4199  -16.2387    0.0000 N   0  0
   10.7055  -15.8301    0.0000 C   0  0
    9.9933  -17.0686    0.0000 N   0  0
    9.9900  -16.2408    0.0000 C   0  0
    9.2023  -15.9880    0.0000 C   0  0
    8.7176  -16.6599    0.0000 C   0  0
    9.2071  -17.3276    0.0000 C   0  0
   10.7048  -15.0061    0.0000 N   0  0
   11.4180  -14.5935    0.0000 C   0  0
    8.7990  -15.2695    0.0000 C   0  0
    7.9734  -15.2644    0.0000 N   0  0
    7.5663  -14.5452    0.0000 C   0  0
    6.7444  -14.5382    0.0000 C   0  0
    6.3235  -15.2487    0.0000 C   0  0
    6.7306  -15.9679    0.0000 C   0  0
    7.5587  -15.9767    0.0000 C   0  0
    5.4995  -15.2405    0.0000 N   0  0
   12.1293  -15.0053    0.0000 C   0  0
   12.8420  -14.5934    0.0000 C   0  0
   12.8418  -13.7685    0.0000 C   0  0
   12.1229  -13.3573    0.0000 C   0  0
   11.4130  -13.7715    0.0000 C   0  0
   12.1193  -12.5334    0.0000 Cl  0  0
   13.5545  -13.3550    0.0000 F   0  0
  5  1  1  0
 12 13  1  0
 13 14  1  0
  2  3  1  0
  3  4  2  0
  6  7  2  0
  7  8  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  8  9  2  0
 16 19  1  0
  9  5  1  0
 11 20  2  0
  4  6  1  0
 20 21  1  0
  4 10  1  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
 24 11  1  0
  1  2  2  0
 23 25  1  0
  7 12  1  0
 22 26  1  0
M  END

><pIC50 value against TTDS00008>
6.95860731484177

><pIC50 value against TTDS00249>
8.22184874961636

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
   20.4319  -24.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4307  -25.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1456  -25.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1438  -24.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8591  -24.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8599  -25.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5752  -25.8550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2902  -25.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2855  -24.6102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5696  -24.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7160  -25.8601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0018  -25.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7173  -24.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7171  -23.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5652  -23.3780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2775  -22.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9895  -23.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7013  -22.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6974  -22.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9757  -21.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2669  -22.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4076  -21.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1635  -22.0469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4884  -20.8954    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.2942  -20.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7108  -21.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5353  -21.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9442  -20.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5226  -19.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6994  -20.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2870  -25.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5729  -25.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8581  -25.8578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1497  -25.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4370  -25.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4321  -26.6747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1461  -27.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8650  -26.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7158  -27.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9684  -20.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 22 23  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 26  1  0  0  0  0 
 25 24  1  0  0  0  0 
 24 22  1  0  0  0  0 
 19 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 31  1  0  0  0  0 
 10 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
  5  4  2  0  0  0  0 
 17 18  1  0  0  0  0 
 33 38  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
 36 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 20 40  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.42021640338319

><pIC50 value against TTDS00249>
6.10790539730952

$$$$

          05080814042D 1   1.00000     0.00000     0

 34 39  0     0  0            999 V2000
    7.0539  -21.0160    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0528  -21.8434    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7677  -22.2564    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7659  -20.6031    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4814  -21.0123    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4816  -21.8435    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2722  -22.1001    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7606  -21.4275    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2718  -20.7552    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5235  -19.9758    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3081  -19.7205    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0383  -19.3084    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5230  -18.6406    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3094  -18.8962    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9219  -18.3435    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7493  -17.5350    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9585  -17.2902    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3494  -17.8366    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3413  -20.6037    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9131  -19.7780    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9160  -20.6073    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6304  -21.0159    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6286  -19.3651    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3404  -19.7790    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0526  -19.3695    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542  -18.5464    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3376  -18.1344    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6284  -18.5463    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7069  -18.5977    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8794  -19.4046    0.0000 N   0  0  3  0  0  0           0  0  0
   12.6644  -19.6587    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8367  -20.4657    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2668  -19.9574    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4391  -20.7643    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  2  0     0  0
 19 24  2  0     0  0
  9  5  1  0     0  0
 23 20  2  0     0  0
 10 11  2  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 21 22  2  0     0  0
 22 19  1  0     0  0
  1 19  1  0     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
 11 14  1  0     0  0
 24 25  1  0     0  0
 13 12  1  0     0  0
 25 26  2  0     0  0
 12 10  1  0     0  0
 26 27  1  0     0  0
  9 10  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  2  3  1  0     0  0
 15 29  1  0     0  0
  3  6  2  0     0  0
 29 30  1  0     0  0
 13 14  2  0     0  0
 30 31  1  0     0  0
  1  2  2  0     0  0
 31 32  1  0     0  0
 14 15  1  0     0  0
 30 33  1  0     0  0
  5  4  2  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.80966830182971

><pIC50 value against TTDS00249>
7.05060999335509

$$$$

          02180811102D 1   1.00000     0.00000     0

 28 33  0     0  0            999 V2000
    0.4079   -4.2314    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4067   -5.0609    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1234   -5.4748    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8416   -5.0604    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1216   -3.8176    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8351   -4.2295    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5464   -3.8177    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5455   -2.9940    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8273   -2.5840    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1189   -2.9982    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2632   -4.2304    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2605   -5.0555    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9764   -5.4682    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9731   -3.8134    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4752   -3.9658    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6896   -4.2223    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6920   -5.0493    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4799   -5.3013    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9618   -4.6291    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7283   -3.1784    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5113   -2.9169    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2374   -2.5074    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7213   -1.8367    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5048   -2.0921    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1156   -1.5418    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9442   -0.7361    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1565   -0.4835    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5491   -1.0355    0.0000 C   0  0  0  0  0  0           0  0  0
 13 17  2  0     0  0
  1  2  2  0     0  0
 16 14  2  0     0  0
 14 11  1  0     0  0
 16 17  1  0     0  0
  6  7  2  0     0  0
  3  4  2  0     0  0
  7  8  1  0     0  0
  4  6  1  0     0  0
  8  9  2  0     0  0
 15 16  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 15  2  0     0  0
  5  1  1  0     0  0
 15 20  1  0     0  0
 20 21  2  0     0  0
  9 10  1  0     0  0
 10  5  2  0     0  0
 21 24  1  0     0  0
 23 22  1  0     0  0
 22 20  1  0     0  0
  7 11  1  0     0  0
 23 24  2  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.83564714421556

><pIC50 value against TTDS00249>
6.85387196432176

$$$$

  SciTegic01161211253D

 26 29  0  0  0  0            999 V2000
   14.3152    0.2334    0.0000 N   0  0
   14.3141   -0.5940    0.0000 C   0  0
   15.0289   -1.0069    0.0000 N   0  0
   15.0271    0.6461    0.0000 C   0  0
   15.7425    0.2370    0.0000 C   0  0
   15.7427   -0.5894    0.0000 C   0  0
   16.5288   -0.8446    0.0000 N   0  0
   17.0145   -0.1758    0.0000 C   0  0
   16.5284    0.4926    0.0000 N   0  0
   15.0246    1.4711    0.0000 N   0  0
   14.3089    1.8815    0.0000 C   0  0
   14.3098    2.7058    0.0000 C   0  0
   13.5950    3.1160    0.0000 C   0  0
   12.8807    2.7014    0.0000 C   0  0
   12.8859    1.8721    0.0000 C   0  0
   13.6013    1.4655    0.0000 C   0  0
   13.6006   -1.0076    0.0000 N   0  0
   12.8866   -0.5923    0.0000 C   0  0
   12.1739   -1.0007    0.0000 C   0  0
   12.1690   -1.8261    0.0000 O   0  0
   12.8830   -2.2413    0.0000 C   0  0
   13.6019   -1.8313    0.0000 C   0  0
   12.1645    3.1108    0.0000 S   0  0
   11.4518    2.6952    0.0000 N   0  0
   11.5750    3.7000    0.0000 O   0  0
   12.5708    3.8292    0.0000 O   0  0
  2  3  1  0
 12 13  1  0
  3  6  2  0
 13 14  2  0
  1  2  2  0
 14 15  1  0
  5  4  2  0
 15 16  2  0
 16 11  1  0
 17 18  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  4 10  1  0
 17 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  2 17  1  0
  5  6  1  0
 14 23  1  0
 10 11  1  0
 23 24  1  0
 23 25  2  0
 11 12  2  0
 23 26  2  0
M  END

><pIC50 value against TTDS00008>
5

><pIC50 value against TTDS00249>
5

$$$$

          05080814032D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
   15.0958  -17.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7660  -18.1894    0.0000 N   0  0  0  0  0  0           0  0  0
   16.4307  -17.7007    0.0000 N   0  0  0  0  0  0           0  0  0
   16.1713  -16.9175    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3463  -16.9222    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6523  -16.2472    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8368  -14.0913    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4301  -14.8121    0.0000 N   0  0  0  0  0  0           0  0  0
   12.8491  -15.5214    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6789  -15.5136    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0835  -14.7877    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6578  -14.0793    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1001  -16.2230    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9251  -16.2129    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4765  -16.2435    0.0000 N   0  0  0  0  0  0           0  0  0
   16.3922  -15.4651    0.0000 N   0  0  0  0  0  0           0  0  0
   17.0567  -14.9762    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7233  -15.4561    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4700  -15.1185    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5513  -14.3014    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8799  -13.8230    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1358  -14.1632    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9581  -13.0017    0.0000 N   0  0  3  0  0  0           0  0  0
   18.7075  -12.6618    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7874  -11.8444    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1175  -11.3622    0.0000 N   0  0  3  0  0  0           0  0  0
   17.3654  -11.7036    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2832  -12.5272    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1989  -10.5412    0.0000 C   0  0  0  0  0  0           0  0  0
 14  5  1  0     0  0
  6 15  2  0     0  0
  2  3  1  0     0  0
  7  8  2  0     0  0
 15 18  1  0     0  0
 17 16  1  0     0  0
 16  6  1  0     0  0
  3  4  2  0     0  0
  8  9  1  0     0  0
 17 18  2  0     0  0
  4  5  1  0     0  0
 18 19  1  0     0  0
  9 10  2  0     0  0
 19 20  2  0     0  0
  5  1  2  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  1  2  1  0     0  0
 21 23  1  0     0  0
 23 24  1  0     0  0
 11 12  2  0     0  0
 12  7  1  0     0  0
  4  6  1  0     0  0
 10 13  1  0     0  0
 23 28  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 13 14  2  0     0  0
 26 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.53760200210104

><pIC50 value against TTDS00249>
5.03151705144606

$$$$

  CDK    9/16/09,10:2

 40 43  0  0  0  0  0  0  0  0999 V2000
   11.7731  -18.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7719  -19.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4848  -19.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4828  -18.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2010  -18.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2021  -19.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9180  -19.7833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6334  -19.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6283  -18.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9119  -18.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9071  -17.3053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6193  -16.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3315  -17.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0433  -16.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0391  -16.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3172  -15.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6085  -16.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7598  -17.2939    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.7506  -15.6416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4680  -16.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1796  -15.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8938  -16.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6049  -15.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5996  -14.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8772  -14.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1690  -14.8117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3354  -18.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0472  -17.7035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583  -18.1370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0568  -19.7880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0556  -20.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3406  -21.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3442  -18.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6294  -18.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3449  -19.3752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9153  -18.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2004  -18.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4862  -18.5525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7715  -18.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870  -19.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 19  1  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10  5  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
  2  3  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 
 26 21  1  0  0  0  0 
  5  6  1  0  0  0  0 
 12 13  2  0  0  0  0 
 27 28  3  0  0  0  0 
  9 27  1  0  0  0  0 
  3  6  2  0  0  0  0 
  1 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
  2 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  2  0  0  0  0 
 31 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 29 33  1  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  1  0  0  0  0 
  7  8  2  0  0  0  0 
 33 35  2  0  0  0  0 
 16 17  2  0  0  0  0 
 34 36  2  0  0  0  0 
 17 12  1  0  0  0  0 
 36 37  1  0  0  0  0 
  5  4  2  0  0  0  0 
 37 38  1  0  0  0  0 
 14 18  1  0  0  0  0 
 38 39  1  0  0  0  0 
  8  9  1  0  0  0  0 
 38 40  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.06641148980335

><pIC50 value against TTDS00249>
9

$$$$

          05080814042D 1   1.00000     0.00000     0

 35 41  0     0  0            999 V2000
   16.9609  -21.8689    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9598  -22.6967    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6750  -23.1097    0.0000 N   0  0  0  0  0  0           0  0  0
   17.6732  -21.4559    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3889  -21.8653    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3891  -22.6967    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1800  -22.9534    0.0000 N   0  0  0  0  0  0           0  0  0
   19.6685  -22.2806    0.0000 N   0  0  0  0  0  0           0  0  0
   19.1796  -21.6082    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4313  -20.8284    0.0000 C   0  0  0  0  0  0           0  0  0
   20.2162  -20.5731    0.0000 N   0  0  0  0  0  0           0  0  0
   18.9460  -20.1608    0.0000 N   0  0  0  0  0  0           0  0  0
   19.4308  -19.4928    0.0000 C   0  0  0  0  0  0           0  0  0
   20.2175  -19.7486    0.0000 C   0  0  0  0  0  0           0  0  0
   20.8302  -19.1956    0.0000 C   0  0  0  0  0  0           0  0  0
   20.6575  -18.3868    0.0000 C   0  0  0  0  0  0           0  0  0
   19.8665  -18.1420    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2572  -18.6885    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2482  -21.4565    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8195  -20.6305    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8224  -21.4602    0.0000 N   0  0  0  0  0  0           0  0  0
   15.5370  -21.8689    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5352  -20.2176    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2473  -20.6315    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9596  -20.2219    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9612  -19.3985    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2445  -18.9865    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5350  -19.3984    0.0000 C   0  0  0  0  0  0           0  0  0
   21.2668  -17.8300    0.0000 N   0  0  3  0  0  0           0  0  0
   22.0527  -18.0837    0.0000 C   0  0  0  0  0  0           0  0  0
   22.6606  -17.5307    0.0000 C   0  0  0  0  0  0           0  0  0
   22.4871  -16.7234    0.0000 N   0  0  3  0  0  0           0  0  0
   21.6999  -16.4720    0.0000 C   0  0  0  0  0  0           0  0  0
   21.0862  -17.0278    0.0000 C   0  0  0  0  0  0           0  0  0
   23.0985  -16.1688    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  2  0     0  0
 19 24  2  0     0  0
  9  5  1  0     0  0
 23 20  2  0     0  0
 10 11  2  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 21 22  2  0     0  0
 22 19  1  0     0  0
  1 19  1  0     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
 11 14  1  0     0  0
 24 25  1  0     0  0
 13 12  1  0     0  0
 25 26  2  0     0  0
 12 10  1  0     0  0
 26 27  1  0     0  0
  9 10  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  2  3  1  0     0  0
 16 29  1  0     0  0
 29 30  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 15 16  2  0     0  0
 32 35  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6

><pIC50 value against TTDS00249>
5.18641901143181

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
   19.3236  -10.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3224  -10.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0372  -11.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0354   -9.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7508  -10.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7516  -10.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4669  -11.2675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1819  -10.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1771  -10.0227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4612   -9.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6076  -11.2726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8935  -10.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4569   -8.7905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1691   -8.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8812   -8.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5930   -8.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5890   -7.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8674   -7.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1585   -7.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2993   -7.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0552   -7.4594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3801   -6.3079    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.1859   -6.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6025   -6.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4270   -6.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8359   -6.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4142   -5.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5911   -5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1787  -11.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4645  -10.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7497  -11.2703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414  -10.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3287  -11.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3238  -12.0872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0378  -12.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7567  -12.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6074  -12.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8196   -4.6888    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.6090   -9.6210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6088   -8.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 14  1  0  0  0  0 
 20 21  2  0  0  0  0 
  4  1  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 21 24  1  0  0  0  0 
 23 22  1  0  0  0  0 
 22 20  1  0  0  0  0 
 17 20  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
  2  3  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 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 10 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
 31 36  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
  5  4  2  0  0  0  0 
 34 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
 27 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
  1 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 39 40  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.60205999132796

><pIC50 value against TTDS00249>
5.63827216398241

$$$$

          05080814032D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
    0.0622   -8.5970    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7793   -8.1834    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7764   -7.3521    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0604   -6.9427    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6531   -8.1838    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6519   -7.3588    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4361   -7.1027    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9221   -7.7694    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4381   -8.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0566   -6.1170    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7698   -5.7009    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4845   -6.1153    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4719   -4.4640    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7622   -4.8818    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1938   -4.8734    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1966   -5.6957    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9796   -5.9472    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4607   -5.2803    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9751   -4.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2276   -3.8305    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0346   -3.6561    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5840   -4.2696    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3904   -4.0956    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6435   -3.3088    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0841   -2.6957    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2798   -2.8729    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9446   -4.7076    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.6900   -6.3171    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4974   -6.1442    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.7531   -5.3601    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5564   -5.1860    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1133   -5.7962    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.8610   -6.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0517   -6.7603    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9129   -5.6202    0.0000 N   0  0  0  0  0  0           0  0  0
  6  7  2  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
 19 15  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  6  1  0     0  0
 20 21  1  0     0  0
  4 10  1  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 16  1  0     0  0
 23 27  1  0     0  0
  5  1  1  0     0  0
  7 28  1  0     0  0
 15 13  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
  2  3  1  0     0  0
 13 14  2  0     0  0
 14 11  1  0     0  0
 15 16  2  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
  3  4  2  0     0  0
 32 35  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.31875876262441

><pIC50 value against TTDS00249>
7.65757731917779

$$$$

          11280715042D 1   1.00000     0.00000     0

 42 48  0     0  0            999 V2000
   -1.0250   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8083   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8083   -5.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0250   -5.9667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5458   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5208   -4.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5875   -4.2792    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6958   -0.2625    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0542   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7958   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5208   -6.1250    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2375   -4.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -3.9417    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.8833   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0458   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5708   -3.5500    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4833   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2375   -5.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2958    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4708   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583   -5.5417    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6458   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -5.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1917   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3958   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0833    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2833   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6833    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4708    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0625   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6625   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 10  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  2  2  0     0  0
  8  9  1  0     0  0
  9  1  2  0     0  0
 10  8  1  0     0  0
 11 15  1  0     0  0
 12  4  1  0     0  0
 13 14  1  0     0  0
 14  8  2  0     0  0
 15 25  1  0     0  0
 16  3  2  0     0  0
 17  7  1  0     0  0
 18 12  1  0     0  0
 19 22  2  0     0  0
 20 28  1  0     0  0
 21  7  1  0     0  0
 22 20  1  0     0  0
 23 17  2  0     0  0
 24 11  1  0     0  0
 25 31  2  0     0  0
 26  6  2  0     0  0
 27 21  1  0     0  0
 28 27  2  0     0  0
 29 12  2  0     0  0
 30 36  1  0     0  0
 31 27  1  0     0  0
 32 24  1  0     0  0
 33 18  1  0     0  0
 34 18  1  0     0  0
 35 14  1  0     0  0
 36 34  1  0     0  0
 37 33  1  0     0  0
 38 32  1  0     0  0
 39 32  2  0     0  0
 40 39  1  0     0  0
 41 38  2  0     0  0
 42 40  2  0     0  0
  5  3  1  0     0  0
 13  4  2  0     0  0
 16 23  1  0     0  0
 15 20  2  0     0  0
 30 37  1  0     0  0
 19 11  1  0     0  0
 42 41  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.68824613894425

><pIC50 value against TTDS00249>
7

$$$$

          05080814042D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
   -0.7556  -14.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7568  -15.5398    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0419  -15.9527    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0438  -14.2997    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6716  -14.7088    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6719  -15.5399    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4624  -15.7965    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9507  -15.1240    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4619  -14.4518    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7135  -13.6725    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4981  -13.4172    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2284  -13.0052    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7130  -12.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4994  -12.5931    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1118  -12.0405    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9392  -11.2321    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1486  -10.9873    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5395  -11.5337    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4681  -14.3003    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8960  -13.4747    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8932  -14.3039    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1788  -14.7124    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1806  -13.0619    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4690  -13.4757    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6061  -14.7191    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3221  -14.3093    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.0350  -14.7245    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7510  -14.3147    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5482  -10.6755    0.0000 F   0  0  0  0  0  0           0  0  0
    1.9722  -10.1814    0.0000 F   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  2  0     0  0
 19 24  2  0     0  0
  9  5  1  0     0  0
 23 20  2  0     0  0
 10 11  2  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 21 22  2  0     0  0
 22 19  1  0     0  0
  1 19  1  0     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
 11 14  1  0     0  0
 21 25  1  0     0  0
 13 12  1  0     0  0
 25 26  1  0     0  0
 12 10  1  0     0  0
 26 27  1  0     0  0
  9 10  1  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 16 29  1  0     0  0
  3  6  2  0     0  0
 17 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7

><pIC50 value against TTDS00249>
5.44369749923271

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
    8.6444  -25.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6432  -26.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3581  -26.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3563  -24.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0716  -25.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0724  -26.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7877  -26.5258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5027  -26.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4980  -25.2811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7821  -24.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9284  -26.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2143  -26.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9298  -24.8793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9296  -24.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7777  -24.0489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4900  -23.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2020  -24.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9138  -23.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9099  -22.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1882  -22.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4794  -22.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6201  -22.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3760  -22.7177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7009  -21.5662    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5067  -21.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9233  -22.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7478  -22.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1567  -21.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7351  -20.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9119  -20.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4995  -26.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7854  -26.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0706  -26.5287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3622  -26.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495  -26.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446  -27.3455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3586  -27.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0775  -27.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9283  -27.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1809  -21.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 22 23  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 26  1  0  0  0  0 
 25 24  1  0  0  0  0 
 24 22  1  0  0  0  0 
 19 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 31  1  0  0  0  0 
 10 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
  5  4  2  0  0  0  0 
 17 18  1  0  0  0  0 
 33 38  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
 36 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 20 40  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.45593195564972

><pIC50 value against TTDS00249>
7.49485002168009

$$$$

          11280715472D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    0.5250   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -2.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0042   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -1.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2167   -1.8875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7958   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5750   -1.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5042   -3.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5000   -0.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2125   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -0.8500    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3542   -1.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0667   -0.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3542    0.9958    0.0000 F   0  0  0  0  0  0           0  0  0
    2.4917    1.0000    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7875   -0.6500    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2458   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0500   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5000   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8 16  1  0     0  0
  9  6  2  0     0  0
 10  5  2  0     0  0
 11  6  1  0     0  0
 12  9  1  0     0  0
 13  3  1  0     0  0
 14  5  1  0     0  0
 15 14  1  0     0  0
 16 15  2  0     0  0
 17 21  1  0     0  0
 18  8  1  0     0  0
 19 11  1  0     0  0
 20 13  2  0     0  0
 21 22  2  0     0  0
 22 15  1  0     0  0
 23  4  1  0     0  0
 24 18  2  0     0  0
 25 18  1  0     0  0
 26 17  1  0     0  0
 27 22  1  0     0  0
 28 25  1  0     0  0
 29 19  1  0     0  0
 30 23  1  0     0  0
 31 23  1  0     0  0
 32 28  1  0     0  0
  2  3  1  0     0  0
 19 12  2  0     0  0
 10 20  1  0     0  0
 17  8  2  0     0  0
M  END

><pIC50 value against TTDS00008>
8.11918640771921

><pIC50 value against TTDS00249>
5.09691001300806

$$$$

          05080814032D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    5.9931  -15.8932    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6633  -16.3744    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3280  -15.8856    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0686  -15.1024    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2436  -15.1071    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5497  -14.4322    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7341  -12.2762    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3275  -12.9971    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7465  -13.7064    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5762  -13.6986    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9808  -12.9727    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5551  -12.2643    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9974  -14.4080    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8224  -14.3979    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3738  -14.4284    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2895  -13.6501    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9540  -13.1612    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6207  -13.6410    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3673  -13.3034    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4486  -12.4863    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7772  -12.0079    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0331  -12.3482    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1998  -12.1452    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8709  -12.6252    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9574  -11.5422    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7823  -11.5290    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2061  -12.2368    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0310  -12.2236    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
 14  5  1  0     0  0
  6 15  1  0     0  0
  2  3  1  0     0  0
  7  8  2  0     0  0
 15 18  1  0     0  0
 17 16  1  0     0  0
 16  6  2  0     0  0
  3  4  2  0     0  0
  8  9  1  0     0  0
 17 18  2  0     0  0
  4  5  1  0     0  0
 18 19  1  0     0  0
  9 10  2  0     0  0
 19 20  2  0     0  0
  5  1  2  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  1  2  1  0     0  0
 20 23  1  0     0  0
 11 12  2  0     0  0
 23 24  1  0     0  0
 12  7  1  0     0  0
  4  6  1  0     0  0
 25 26  1  0     0  0
 12 25  1  0     0  0
 10 13  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.08618614761628

><pIC50 value against TTDS00249>
5.5185573714977

$$$$

  SciTegic01161211223D

 23 25  0  0  0  0            999 V2000
   -0.4921  -11.9372    0.0000 N   0  0
    0.3329  -11.9372    0.0000 C   0  0
    0.7475  -12.6522    0.0000 N   0  0
    0.3329  -13.3673    0.0000 C   0  0
   -0.4921  -13.3673    0.0000 C   0  0
   -0.9026  -14.0824    0.0000 C   0  0
   -1.7277  -14.0824    0.0000 C   0  0
   -2.1422  -13.3673    0.0000 C   0  0
   -1.7277  -12.6522    0.0000 C   0  0
   -0.9026  -12.6522    0.0000 C   0  0
    0.7475  -14.0824    0.0000 N   0  0
   -2.9673  -13.3673    0.0000 O   0  0
   -3.3778  -12.6522    0.0000 C   0  0
   -2.1422  -14.7974    0.0000 O   0  0
   -2.9673  -14.7974    0.0000 C   0  0
    1.5725  -14.0824    0.0000 C   0  0
    1.9830  -13.3673    0.0000 C   0  0
    2.8080  -13.3673    0.0000 C   0  0
    3.2226  -14.0824    0.0000 C   0  0
    2.8080  -14.7974    0.0000 C   0  0
    1.9830  -14.7974    0.0000 C   0  0
    4.0476  -14.0824    0.0000 F   0  0
    3.2226  -12.6522    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  1 10  2  0
  5 10  1  0
  4 11  1  0
 12 13  1  0
  8 12  1  0
 14 15  1  0
  7 14  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 16 21  2  0
 19 22  1  0
 18 23  1  0
 11 16  1  0
M  END

><pIC50 value against TTDS00008>
6.29242982390206

><pIC50 value against TTDS00249>
7.61978875828839

$$$$

  CDK    6/4/10,11:41

 41 46  0  0  0  0  0  0  0  0999 V2000
   -0.2764   -0.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776   -1.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -2.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4354   -0.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508   -0.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516   -1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669   -2.1258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5819   -1.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5771   -0.8811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612   -0.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9924   -2.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -1.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910   -0.4793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9912    0.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569    0.3511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691    0.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2812    0.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9930    0.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    1.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2674    2.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5585    1.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    2.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4552    1.6823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7801    2.8338    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5859    3.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0025    2.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8270    2.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2359    3.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8142    3.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9911    3.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4213   -2.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355   -1.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8503   -2.1287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5586   -1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2713   -2.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2762   -2.9455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5622   -3.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8433   -2.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9926   -3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    2.8303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9709    3.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 22 23  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 26  1  0  0  0  0 
 25 24  1  0  0  0  0 
 24 22  1  0  0  0  0 
 19 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 31  1  0  0  0  0 
 10 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
  5  4  2  0  0  0  0 
 17 18  1  0  0  0  0 
 33 38  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
 36 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 20 40  1  0  0  0  0 
  4  1  1  0  0  0  0 
 40 41  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.92081875395237

><pIC50 value against TTDS00249>
8.30102999566398

$$$$

          11280715052D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    2.6792   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -4.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1625   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -2.3292    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1792   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -2.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7542   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -4.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4667   -3.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1792   -2.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8917   -1.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1792   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4625   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -3.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7542   -3.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -1.0917    0.0000 C   0  0  3  0  0  0           0  0  0
    7.8917   -2.3292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3292   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000    0.4458    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.6125   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -0.0792    0.0000 F   0  0  0  0  0  0           0  0  0
    3.8042   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 11  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7 12  1  0     0  0
  8  2  2  0     0  0
  9 10  1  0     0  0
 10  1  2  0     0  0
 11  9  1  0     0  0
 12  4  1  0     0  0
 13 14  1  0     0  0
 14  9  2  0     0  0
 15  3  2  0     0  0
 16  8  1  0     0  0
 17  8  1  0     0  0
 18 28  1  0     0  0
 19  7  1  0     0  0
 20  7  1  0     0  0
 21 22  2  0     0  0
 22 24  1  0     0  0
 23 16  2  0     0  0
 24 17  1  0     0  0
 25  6  2  0     0  0
 26 12  2  0     0  0
 27 30  2  0     0  0
 28 20  1  0     0  0
 29 19  1  0     0  0
 30 32  1  0     0  0
 31 21  1  0     0  0
 32 24  2  0     0  0
 33 27  1  0     0  0
 34 14  1  0     0  0
 35 28  1  0     0  0
 36 29  1  0     0  0
  5  3  1  0     0  0
 13  4  2  0     0  0
 23 15  1  0     0  0
 27 21  1  0     0  0
 18 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.78781239559604

><pIC50 value against TTDS00249>
6.30102999566398

$$$$

  SciTegic12111210002D

 29 31  0  0  0  0            999 V2000
    0.1167    0.0708    0.0000 C   0  0
    0.8292    0.4833    0.0000 C   0  0
    0.1167   -0.7542    0.0000 C   0  0
   -0.5958    0.4833    0.0000 C   0  0
    1.5417    0.0625    0.0000 N   0  0
   -0.5958   -1.1667    0.0000 C   0  0
    0.8375    1.3000    0.0000 N   0  0
   -1.3000    0.0708    0.0000 C   0  0
   -1.3000   -0.7542    0.0000 C   0  0
    3.6917    1.2958    0.0000 C   0  0
    0.8250   -1.1750    0.0000 N   0  0
    4.4042    0.8833    0.0000 C   0  0
    1.5417   -0.7625    0.0000 C   0  0
    1.5542    1.7125    0.0000 C   0  0
    2.9792    1.7083    0.0000 C   0  0
    2.2542    1.3000    0.0000 C   0  0
   -2.0208    0.4833    0.0000 O   0  0
   -2.0208   -1.1750    0.0000 O   0  0
    2.2542    2.9458    0.0000 C   0  0
   -2.7250   -3.2375    0.0000 O   0  0
   -4.1625    0.0708    0.0000 O   0  0
    1.5500    2.5375    0.0000 C   0  0
    2.9792    2.5333    0.0000 C   0  0
   -2.0208   -2.0000    0.0000 C   0  0
   -2.7375    0.0708    0.0000 C   0  0
   -2.7333   -2.4125    0.0000 C   0  0
   -3.4500    0.4833    0.0000 C   0  0
   -4.1625   -0.7542    0.0000 C   0  0
   -2.0125   -3.6417    0.0000 C   0  0
  2  1  1  0
  3  1  2  0
  4  1  1  0
  5  2  2  0
  6  3  1  0
  7  2  1  0
  8  4  2  0
  9  8  1  0
 10 15  1  0
 11  3  1  0
 12 10  3  0
 13 11  2  0
 14  7  1  0
 15 16  1  0
 16 14  2  0
 17  8  1  0
 18  9  1  0
 19 22  2  0
 20 26  1  0
 21 27  1  0
 22 14  1  0
 23 19  1  0
 24 18  1  0
 25 17  1  0
 26 24  1  0
 27 25  1  0
 28 21  1  0
 29 20  1  0
  6  9  2  0
  5 13  1  0
 15 23  2  0
M  END

><pIC50 value against TTDS00008>
6.08618614761628

><pIC50 value against TTDS00249>
6.92081875395237

$$$$

  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
   -2.8101   -4.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251   -3.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6607   -2.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    0.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    5.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    5.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579    0.3702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579   -0.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2096   -0.9397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1253   -0.9397    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0197   -3.1455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047   -3.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691   -4.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6540   -5.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486   -4.6528    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758   -2.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    1.6077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    0.3702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    2.8452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    4.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    4.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    6.5577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 27  2  0  0  0  0
 16  4  1  0  0  0  0
 31  4  1  0  0  0  0
 32  4  1  0  0  0  0
  5  6  2  0  0  0  0
 25  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
 23  7  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 29  2  0  0  0  0
 10 11  2  0  0  0  0
 11 28  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  2  0  0  0  0
 12 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 30  1  0  0  0  0
 32 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 33  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
5.62708799702989

><pIC50 value against TTDS00249>
6.14874165128093

$$$$

          11280715042D 1   1.00000     0.00000     0

 45 51  0     0  0            999 V2000
    2.8417  -21.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542  -21.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542  -22.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417  -22.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3250  -21.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417  -20.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000  -20.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917  -20.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042  -20.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542  -20.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1750  -16.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1167  -19.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042  -19.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750  -17.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417  -22.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6292  -21.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9875  -16.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167  -17.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167  -20.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000  -19.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792  -17.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292  -22.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750  -16.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000  -18.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0667  -22.0292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8125  -21.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2250  -19.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917  -18.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167  -21.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6292  -20.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4917  -22.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4750  -18.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208  -16.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3500  -20.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3500  -21.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167  -18.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0625  -22.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7750  -21.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4917  -22.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7750  -23.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208  -15.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4083  -17.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958  -17.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6000  -16.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7958  -16.8417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  2  2  0     0  0
  7  8  1  0     0  0
  8  1  2  0     0  0
  9 10  1  0     0  0
 10  7  1  0     0  0
 11 14  1  0     0  0
 12 13  1  0     0  0
 13  7  2  0     0  0
 14 24  1  0     0  0
 15  3  2  0     0  0
 16  6  1  0     0  0
 17 21  2  0     0  0
 18 28  1  0     0  0
 19  9  1  0     0  0
 20  6  1  0     0  0
 21 18  1  0     0  0
 22 16  2  0     0  0
 23 11  1  0     0  0
 24 32  2  0     0  0
 25 35  1  0     0  0
 26  5  2  0     0  0
 27 20  1  0     0  0
 28 27  2  0     0  0
 29 19  2  0     0  0
 30 19  1  0     0  0
 31 39  1  0     0  0
 32 27  1  0     0  0
 33 23  1  0     0  0
 34 30  1  0     0  0
 35 34  1  0     0  0
 36 13  1  0     0  0
 37 25  1  0     0  0
 38 25  1  0     0  0
 39 38  1  0     0  0
 40 37  1  0     0  0
 41 33  2  0     0  0
 42 33  1  0     0  0
 43 42  2  0     0  0
 44 41  1  0     0  0
 45 43  1  0     0  0
  4  3  1  0     0  0
 12  9  2  0     0  0
 22 15  1  0     0  0
 14 18  2  0     0  0
 17 11  1  0     0  0
 31 40  1  0     0  0
 45 44  2  0     0  0
M  END

><pIC50 value against TTDS00008>
5.45967052520913

><pIC50 value against TTDS00249>
7.39794000867204

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
   -0.7848  -24.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859  -25.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711  -25.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729  -23.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6425  -24.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432  -25.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585  -25.4341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736  -25.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688  -24.1894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3529  -23.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5007  -25.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2149  -25.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993  -23.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995  -22.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3485  -22.9572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608  -22.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728  -22.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4846  -22.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4807  -21.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7590  -21.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502  -21.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909  -21.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9468  -21.6260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2718  -20.4745    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0775  -20.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4941  -21.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3187  -21.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7276  -20.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3059  -19.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4828  -19.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9297  -25.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6438  -25.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3586  -25.4370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0670  -25.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7796  -25.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7845  -26.2538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0706  -26.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3517  -26.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5074  -26.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3312  -21.3164    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 22 23  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 26  1  0  0  0  0 
 25 24  1  0  0  0  0 
 24 22  1  0  0  0  0 
 19 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 31  1  0  0  0  0 
 10 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
  5  4  2  0  0  0  0 
 17 18  1  0  0  0  0 
 33 38  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
 36 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 21 40  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.20760831050175

><pIC50 value against TTDS00249>
5.61978875828839

$$$$

  SciTegic06181209252D

 22 24  0  0  0  0            999 V2000
   -1.8187   -3.1875    0.0000 Br  0  0
    2.4682    0.1125    0.0000 O   0  0
    2.4682    1.7625    0.0000 O   0  0
   -0.3897    1.7625    0.0000 N   0  0
   -1.1042    0.5250    0.0000 N   0  0
   -0.3897   -0.7125    0.0000 N   0  0
    0.3248    0.5250    0.0000 C   0  0
    0.3248    1.3500    0.0000 C   0  0
   -0.3897    0.1125    0.0000 C   0  0
    1.7537    0.5250    0.0000 C   0  0
    1.7537    1.3500    0.0000 C   0  0
    1.0392    0.1125    0.0000 C   0  0
    1.0392    1.7625    0.0000 C   0  0
   -1.1042    1.3500    0.0000 C   0  0
   -1.1042   -1.1250    0.0000 C   0  0
   -1.1042   -1.9500    0.0000 C   0  0
   -1.8187   -0.7125    0.0000 C   0  0
   -1.8187   -2.3625    0.0000 C   0  0
   -2.5331   -1.1250    0.0000 C   0  0
   -2.5331   -1.9500    0.0000 C   0  0
    2.4682   -0.7125    0.0000 C   0  0
    2.4682    2.5875    0.0000 C   0  0
  1 18  1  0
  2 10  1  0
  2 21  1  0
  3 11  1  0
  3 22  1  0
  4  8  1  0
  4 14  2  0
  5  9  2  0
  5 14  1  0
  6  9  1  0
  6 15  1  0
  7  8  2  0
  7  9  1  0
  7 12  1  0
  8 13  1  0
 10 11  1  0
 10 12  2  0
 11 13  2  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 19 20  1  0
M  END

><pIC50 value against TTDS00008>
5.82710530224782

><pIC50 value against TTDS00249>
7.15490195998574

$$$$

          08180812472D 1   1.00000     0.00000     0

 28 32  0     0  0            999 V2000
   11.7695   -9.7716    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4885   -9.3591    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4885   -8.5296    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7695   -8.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0550   -9.3591    0.0000 N   0  0  3  0  0  0           0  0  0
   11.0550   -8.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2617   -8.2672    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7713   -8.9420    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2617   -9.6169    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7703   -7.2875    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4852   -6.8758    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1981   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1947   -5.6417    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4832   -6.0552    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9138   -6.0547    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9090   -6.8784    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6908   -7.1377    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1790   -6.4741    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6988   -5.8049    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0068   -7.4825    0.0000 C   0  0  3  0  0  0           0  0  0
   10.5589   -6.8694    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1999   -7.3109    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9463   -8.9420    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4575   -8.2770    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6728   -8.5319    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6728   -9.3569    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4575   -9.6118    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0055   -9.8419    0.0000 C   0  0  0  0  0  0           0  0  0
 15 13  1  0     0  0
  5  1  1  0     0  0
 13 14  2  0     0  0
 14 11  1  0     0  0
 15 16  2  0     0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  6  7  2  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
 19 15  1  0     0  0
  9  5  1  0     0  0
  7 20  1  0     0  0
  3  4  2  0     0  0
 20 21  1  0     0  0
  4 10  1  0     0  0
 20 22  1  0     0  0
  5  6  1  0     0  0
  8 23  1  0     0  0
 23 24  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 12 16  1  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 27  1  0     0  0
 27 23  1  0     0  0
  6  4  1  0     0  0
 26 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.50863830616573

><pIC50 value against TTDS00249>
6.30102999566398

$$$$

  CDK    9/16/09,9:51

 36 40  0  0  0  0  0  0  0  0999 V2000
   12.5194   -9.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5182  -10.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2331  -11.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2313   -9.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9466   -9.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9469  -10.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7374  -11.0798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2257  -10.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7369   -9.7352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8010   -9.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8028   -8.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0923   -8.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3755   -8.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3737   -9.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0888   -9.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0508  -10.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4623  -11.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2837  -11.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6998  -10.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2883   -9.6975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4606   -9.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0417   -8.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0483  -11.8384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4593  -12.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0454  -13.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4564  -13.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2333  -12.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6625   -8.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9466   -8.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2336   -8.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5177   -8.7399    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1238  -14.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7358  -15.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4512  -14.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2812  -14.0699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6479  -16.1085    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9  5  1  0  0  0  0 
 10 11  1  0  0  0  0 
 16 21  1  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  1  0  0  0  0 
  8 16  1  0  0  0  0 
  4  1  1  0  0  0  0 
 21 22  2  0  0  0  0 
  5  6  1  0  0  0  0 
 17 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  1  0  0  0  0 
  3  6  2  0  0  0  0 
 25 26  1  0  0  0  0 
  1  2  2  0  0  0  0 
  3 27  1  0  0  0  0 
 10 15  1  0  0  0  0 
 13 28  1  0  0  0  0 
 11 12  1  0  0  0  0 
 28 29  1  0  0  0  0 
 12 13  1  0  0  0  0 
 29 30  1  0  0  0  0 
 13 14  1  0  0  0  0 
 30 31  1  0  0  0  0 
 26 32  1  0  0  0  0 
 14 15  1  0  0  0  0 
  1 10  1  0  0  0  0 
 16 17  2  0  0  0  0 
  5  4  2  0  0  0  0 
 32 33  2  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  2  0  0  0  0 
 35 26  1  0  0  0  0 
  6  7  1  0  0  0  0 
 33 36  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.43297363384094

><pIC50 value against TTDS00249>
5.22184874961636

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
   15.3361   -8.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3349   -9.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0497   -9.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0479   -7.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7633   -8.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7641   -9.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4794   -9.4883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1944   -9.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1896   -8.2436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4737   -7.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6201   -9.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9060   -9.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6215   -7.8418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6213   -7.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4694   -7.0114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1816   -6.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8937   -7.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6055   -6.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6015   -5.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8799   -5.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1710   -5.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3118   -5.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0677   -5.6802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3926   -4.5287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.1984   -4.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6150   -5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4395   -5.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8484   -4.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4267   -3.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6036   -3.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1912   -9.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4770   -9.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7622   -9.4912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0539   -9.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3412   -9.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3363  -10.3080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0503  -10.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7692  -10.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6199  -10.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4520   -5.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 22 23  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 26  1  0  0  0  0 
 25 24  1  0  0  0  0 
 24 22  1  0  0  0  0 
 19 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 31  1  0  0  0  0 
 10 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
  5  4  2  0  0  0  0 
 17 18  1  0  0  0  0 
 33 38  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
  8  9  1  0  0  0  0 
 36 39  1  0  0  0  0 
 18 19  2  0  0  0  0 
 21 40  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.60205999132796

><pIC50 value against TTDS00249>
6.30980391997149

$$$$

  SciTegic01161211273D

 25 29  0  0  0  0            999 V2000
    8.4683  -18.6057    0.0000 C   0  0
    8.4671  -19.4349    0.0000 C   0  0
    9.1835  -19.8488    0.0000 C   0  0
    9.9017  -19.4345    0.0000 C   0  0
    9.8988  -18.6020    0.0000 C   0  0
    9.1817  -18.1919    0.0000 C   0  0
   10.6133  -18.1858    0.0000 C   0  0
   11.3738  -18.5187    0.0000 N   0  0
   10.7005  -17.3625    0.0000 S   0  0
   11.5087  -17.1874    0.0000 C   0  0
   11.9224  -17.9008    0.0000 C   0  0
   12.7425  -17.8992    0.0000 C   0  0
   13.1550  -17.1858    0.0000 C   0  0
   12.7413  -16.4725    0.0000 C   0  0
   11.9150  -16.4725    0.0000 C   0  0
    7.7506  -19.8479    0.0000 N   0  0
    7.0348  -19.4338    0.0000 C   0  0
    7.0358  -18.6070    0.0000 N   0  0
    6.3209  -18.1930    0.0000 C   0  0
    5.6035  -18.6060    0.0000 N   0  0
    6.3210  -19.8474    0.0000 C   0  0
    5.6060  -19.4380    0.0000 C   0  0
    4.9957  -19.9915    0.0000 N   0  0
    5.3335  -20.7431    0.0000 C   0  0
    6.1526  -20.6539    0.0000 C   0  0
  6  1  1  0
  1  2  2  0
  5  7  1  0
 10 15  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  2  0
  2 16  1  0
  3  4  2  0
 16 17  1  0
 17 18  2  0
  8 11  1  0
 18 19  1  0
 10  9  1  0
 19 20  2  0
 20 22  1  0
 21 17  1  0
 21 22  2  0
  9  7  1  0
 10 11  2  0
  4  5  1  0
  2  3  1  0
  5  6  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
M  END

><pIC50 value against TTDS00008>
5.92081875395237

><pIC50 value against TTDS00249>
5.50863830616573

$$$$

          11280715232D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    2.3417   -3.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5542   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -1.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8542   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625   -2.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1375   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -0.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8542   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292    0.5458    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3042   -2.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1292   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -3.0792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5833   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083   -4.4250    0.0000 F   0  0  0  0  0  0           0  0  0
    0.8542    0.9583    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1375   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667    2.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  2  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  8 11  2  0     0  0
  9  2  1  0     0  0
 10 20  2  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13 26  1  0     0  0
 14  9  2  0     0  0
 15  9  1  0     0  0
 16  7  1  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19 21  1  0     0  0
 20 25  1  0     0  0
 21 15  2  0     0  0
 22 14  1  0     0  0
 23 19  1  0     0  0
 24 12  1  0     0  0
 25  6  2  0     0  0
 26 17  1  0     0  0
 27 16  1  0     0  0
 28 24  1  0     0  0
 29 24  1  0     0  0
 30 29  1  0     0  0
 31 28  1  0     0  0
 32 30  1  0     0  0
  3  5  1  0     0  0
 13 27  1  0     0  0
 19 22  2  0     0  0
 10  8  1  0     0  0
 32 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.85387196432176

><pIC50 value against TTDS00249>
5.95860731484178

$$$$

          05080814042D 1   1.00000     0.00000     0

 31 36  0     0  0            999 V2000
   -2.4943   -7.9914    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4955   -8.8191    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7803   -9.2322    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7821   -7.5784    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0664   -7.9877    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0661   -8.8192    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2752   -9.0759    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2133   -8.4031    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2757   -7.7305    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0240   -6.9509    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7610   -6.6954    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5093   -6.2832    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0245   -5.6152    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7623   -5.8709    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3750   -5.3181    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2023   -4.5093    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4113   -4.2644    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1981   -4.8110    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2072   -7.5790    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6357   -6.7530    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6329   -7.5826    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9182   -7.9913    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9201   -6.3400    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2081   -6.7540    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4956   -6.3444    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4941   -5.5210    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2109   -5.1090    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9203   -5.5209    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1602   -5.5723    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3327   -6.3795    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1179   -6.6337    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  2  0     0  0
 19 24  2  0     0  0
  9  5  1  0     0  0
 23 20  2  0     0  0
 10 11  2  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 21 22  2  0     0  0
 22 19  1  0     0  0
  1 19  1  0     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
 11 14  1  0     0  0
 24 25  1  0     0  0
 13 12  1  0     0  0
 25 26  2  0     0  0
 12 10  1  0     0  0
 26 27  1  0     0  0
  9 10  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  2  3  1  0     0  0
 15 29  1  0     0  0
  3  6  2  0     0  0
 29 30  1  0     0  0
 13 14  2  0     0  0
 30 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.33724216831843

><pIC50 value against TTDS00249>
7.07058107428571

$$$$

  CDK    9/16/09,9:48

 23 26  0  0  0  0  0  0  0  0999 V2000
   -2.0365  -25.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377  -26.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280  -26.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300  -24.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151  -25.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6114  -26.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8111  -25.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0938  -24.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3338  -23.9990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7481  -24.8211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147  -26.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986  -26.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320  -26.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974  -27.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767  -27.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2061  -27.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306  -28.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9549  -28.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340  -28.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3498  -29.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193  -25.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981  -26.6684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932  -29.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 15  1  0  0  0  0 
 14 13  1  0  0  0  0 
 13 11  1  0  0  0  0 
  3  6  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
  5  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6 12  1  0  0  0  0 
 16 17  2  0  0  0  0 
 11  7  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  8  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  5  4  2  0  0  0  0 
 17 20  1  0  0  0  0 
  4  9  1  0  0  0  0 
 11 21  1  1  0  0  0 
  4  1  1  0  0  0  0 
 12 22  1  1  0  0  0 
  1 10  1  0  0  0  0 
 18 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.67778070526608

><pIC50 value against TTDS00249>
6.01772876696043

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
    5.0508   -8.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0497   -8.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7654   -9.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7636   -7.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4800   -8.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4807   -8.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1969   -9.4044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9088   -8.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9040   -8.1568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1913   -7.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -9.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188   -8.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1869   -6.9260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8960   -6.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6090   -6.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3218   -6.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3179   -5.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5953   -5.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8855   -5.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0290   -5.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7857   -5.5925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1096   -4.4421    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159   -4.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3348   -4.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1598   -4.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5668   -4.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1470   -3.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3235   -3.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -9.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1880   -8.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   -9.4071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670   -8.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0535   -9.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0486  -10.2245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7635  -10.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833  -10.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6687  -10.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3400   -7.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408   -6.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5881   -4.4498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 21 24  1  0  0  0  0 
 23 22  1  0  0  0  0 
 22 20  1  0  0  0  0 
 17 20  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
  2  3  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 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 10 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
 31 36  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
  5  4  2  0  0  0  0 
 34 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  1 38  1  0  0  0  0 
 19 14  1  0  0  0  0 
 38 39  1  0  0  0  0 
 20 21  2  0  0  0  0 
 18 40  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.92081875395237

><pIC50 value against TTDS00249>
7.42021640338319

$$$$

  SciTegic11141214522D

 31 34  0  0  0  0            999 V2000
   -3.8862    0.7869    0.0000 C   0  0
   -4.6007    1.1994    0.0000 C   0  0
   -5.3152    0.7869    0.0000 O   0  0
   -5.3152   -0.0381    0.0000 C   0  0
   -4.6007   -0.4506    0.0000 C   0  0
   -3.8862   -0.0381    0.0000 N   0  0
   -3.1718   -0.4506    0.0000 C   0  0
   -2.4573   -0.0381    0.0000 C   0  0
   -1.7428   -0.4506    0.0000 C   0  0
   -1.0284   -0.0381    0.0000 O   0  0
   -0.3139   -0.4506    0.0000 C   0  0
   -0.3139   -1.2756    0.0000 C   0  0
    0.4006   -1.6881    0.0000 C   0  0
   -1.0284   -1.6881    0.0000 O   0  0
   -1.0284   -2.5131    0.0000 C   0  0
    0.4006   -0.0381    0.0000 C   0  0
    1.1150   -0.4506    0.0000 C   0  0
    1.1150   -1.2756    0.0000 C   0  0
    1.8295   -1.6881    0.0000 N   0  0
    2.5440   -1.2756    0.0000 C   0  0
    2.5440   -0.4506    0.0000 N   0  0
    1.8295   -0.0381    0.0000 C   0  0
    1.8295    0.7869    0.0000 N   0  0
    2.5440    1.1994    0.0000 C   0  0
    3.2585    0.7869    0.0000 C   0  0
    3.9729    1.1994    0.0000 C   0  0
    4.6874    0.7869    0.0000 Cl  0  0
    3.9729    2.0244    0.0000 C   0  0
    4.6874    2.4369    0.0000 F   0  0
    3.2585    2.4369    0.0000 C   0  0
    2.5440    2.0244    0.0000 C   0  0
  2  1  1  0
  1  6  1  0
  2  3  1  0
  4  3  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  0
  8  7  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  0
 12 11  2  0
 16 11  1  0
 13 12  1  0
 12 14  1  0
 18 13  2  0
 15 14  1  0
 17 16  2  0
 18 17  1  0
 17 22  1  0
 18 19  1  0
 20 19  2  0
 20 21  1  0
 22 21  2  0
 22 23  1  0
 24 23  1  0
 25 24  2  0
 31 24  1  0
 25 26  1  0
 26 27  1  0
 28 26  2  0
 28 29  1  0
 30 28  1  0
 30 31  2  0
M  END

><pIC50 value against TTDS00008>
5.72124639904717

><pIC50 value against TTDS00249>
6.61978875828839

$$$$

  CDK    9/16/09,9:55

 30 33  0  0  0  0  0  0  0  0999 V2000
    9.5096   -4.8309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8910   -5.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7157   -5.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1599   -4.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7735   -4.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9500   -4.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9842   -4.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4402   -5.6235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4956   -4.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2690   -4.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2331   -5.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9278   -5.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6628   -5.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6987   -4.6391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9996   -4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0343   -3.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4476   -6.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6234   -6.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1799   -6.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3585   -6.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9152   -7.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2960   -8.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1245   -8.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5641   -7.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8535   -9.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0292   -8.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5867   -9.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7625   -9.6309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200  -10.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3807   -8.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  2  0  0  0  0 
  3  4  2  0  0  0  0 
  2 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8 11  1  0  0  0  0 
 18 19  1  0  0  0  0 
 10  9  1  0  0  0  0 
 19 20  2  0  0  0  0 
  9  7  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 21 22  2  0  0  0  0 
  4  5  1  0  0  0  0 
 22 23  1  0  0  0  0 
  2  3  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  1  0  0  0  0 
  1  2  2  0  0  0  0 
 26 27  1  0  0  0  0 
  4  7  1  0  0  0  0 
 27 28  1  0  0  0  0 
 10 15  1  0  0  0  0 
 28 29  1  0  0  0  0 
 11 12  1  0  0  0  0 
 28 30  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.72124639904717

><pIC50 value against TTDS00249>
5.02227639471115

$$$$

          11280715042D 1   1.00000     0.00000     0

 42 48  0     0  0            999 V2000
    0.4000   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000   -7.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8792   -6.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0958   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708   -1.4542    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6542   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -5.4792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4583   -1.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4792   -5.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0958   -7.3167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8125   -6.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1917   -5.1375    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.1458   -4.7417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0583   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8125   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0458   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -6.7375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2208   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -6.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6167   -4.3125    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9708   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6583   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -5.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8500   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2583   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0458   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6375   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2375   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 11  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  2  2  0     0  0
  8 10  1  0     0  0
  9 17  1  0     0  0
 10  1  2  0     0  0
 11  8  1  0     0  0
 12 22  2  0     0  0
 13  4  1  0     0  0
 14 15  1  0     0  0
 15  8  2  0     0  0
 16 26  1  0     0  0
 17 25  1  0     0  0
 18  3  2  0     0  0
 19  7  1  0     0  0
 20 13  1  0     0  0
 21  7  1  0     0  0
 22 16  1  0     0  0
 23 19  2  0     0  0
 24  9  1  0     0  0
 25 31  2  0     0  0
 26 28  2  0     0  0
 27  6  2  0     0  0
 28 21  1  0     0  0
 29 13  2  0     0  0
 30 36  1  0     0  0
 31 28  1  0     0  0
 32 24  1  0     0  0
 33 20  1  0     0  0
 34 20  1  0     0  0
 35 15  1  0     0  0
 36 34  1  0     0  0
 37 33  1  0     0  0
 38 32  1  0     0  0
 39 32  2  0     0  0
 40 39  1  0     0  0
 41 38  2  0     0  0
 42 40  2  0     0  0
  5  3  1  0     0  0
 14  4  2  0     0  0
 18 23  1  0     0  0
 17 16  2  0     0  0
 30 37  1  0     0  0
 12  9  1  0     0  0
 42 41  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.67778070526608

><pIC50 value against TTDS00249>
7

$$$$

  CDK    7/21/10,16:44

 33 35  0  0  0  0  0  0  0  0999 V2000
    0.7178    0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332   -0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072   -0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187   -1.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590   -0.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7081    0.2175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.4597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081   -1.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073   -1.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    1.0199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744    0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849    0.6090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4187   -0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744    1.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590   -1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849    2.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1340    0.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8590   -0.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332   -1.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744    2.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003    1.0199    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8590    2.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2849   -0.1836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003    2.6730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178   -1.4452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0003    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2849   -1.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7323   -2.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477   -2.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  3  1  2  0  0  0  0 
  4  2  1  0  0  0  0 
  5  2  2  0  0  0  0 
  6  4  2  0  0  0  0 
  7  3  1  0  0  0  0 
  8  5  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  3  1  0  0  0  0 
 11  4  1  0  0  0  0 
 12  6  1  0  0  0  0 
 13 12  3  0  0  0  0 
 14  7  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 18  2  0  0  0  0 
 17  8  2  0  0  0  0 
 18 11  1  0  0  0  0 
 19 23  1  0  0  0  0 
 20 14  1  0  0  0  0 
 21 20  2  0  0  0  0 
 22 14  2  0  0  0  0 
 23 25  2  0  0  0  0 
 24 15  1  0  0  0  0 
 25 18  1  0  0  0  0 
 26 29  1  0  0  0  0 
 27 19  1  0  0  0  0 
 28 10  1  0  0  0  0 
 29 21  1  0  0  0  0 
 30 26  1  0  0  0  0 
 31 26  1  0  0  0  0 
 32 28  1  0  0  0  0 
 33 32  1  0  0  0  0 
  5  9  1  0  0  0  0 
 17  6  1  0  0  0  0 
 19 15  2  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.50431693238309

><pIC50 value against TTDS00249>
5.91044811711355

$$$$

  CDK    6/4/10,11:41

 40 45  0  0  0  0  0  0  0  0999 V2000
    4.5569  -10.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5557  -11.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2705  -11.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2687  -10.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9841  -10.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9849  -11.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7002  -11.9300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4152  -11.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4104  -10.6853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6945  -10.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409  -11.9351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1268  -11.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6902   -9.4531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4024   -9.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1145   -9.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8263   -9.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8223   -8.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1007   -7.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3918   -8.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5326   -7.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2885   -8.1219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6134   -6.9704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4192   -6.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8358   -7.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603   -7.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0692   -6.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6475   -6.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8244   -6.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120  -11.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6978  -11.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830  -11.9329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2747  -11.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4380  -11.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4429  -12.7497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2711  -13.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900  -12.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1593  -13.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0935   -6.9739    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424  -10.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8422   -9.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
 20 21  2  0  0  0  0 
 10  5  1  0  0  0  0 
  2 11  1  0  0  0  0 
 21 24  1  0  0  0  0 
 23 22  1  0  0  0  0 
 22 20  1  0  0  0  0 
 17 20  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
 23 24  2  0  0  0  0 
  5  6  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
  3  6  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 29  1  0  0  0  0 
 10 13  1  0  0  0  0 
 29 30  1  0  0  0  0 
  1  2  2  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 13 14  1  0  0  0  0 
  7  8  2  0  0  0  0 
 14 15  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
 31 36  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
  8  9  1  0  0  0  0 
 34 37  1  0  0  0  0 
 16 17  2  0  0  0  0 
  4  1  1  0  0  0  0 
 18 38  1  0  0  0  0 
 17 18  1  0  0  0  0 
  1 39  1  0  0  0  0 
  9 10  2  0  0  0  0 
 39 40  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.35654732351381

><pIC50 value against TTDS00249>
6.52287874528034

$$$$

          11280715052D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    0.7250   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250   -3.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2125   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7750   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7875   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -2.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0000   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7750   -4.1417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4875   -2.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8000   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7750   -1.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6500   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4875   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -3.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3750   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -3.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5125   -1.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3750   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6500    0.8208    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.6625   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792    0.3000    0.0000 F   0  0  0  0  0  0           0  0  0
    5.9500   -3.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2375   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3750   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  2  2  0     0  0
  7  8  1  0     0  0
  8  1  2  0     0  0
  9 10  1  0     0  0
 10  7  1  0     0  0
 11 12  1  0     0  0
 12  7  2  0     0  0
 13  3  2  0     0  0
 14  6  1  0     0  0
 15  9  1  0     0  0
 16  6  1  0     0  0
 17 18  2  0     0  0
 18 20  1  0     0  0
 19 14  2  0     0  0
 20 16  1  0     0  0
 21  5  2  0     0  0
 22 25  2  0     0  0
 23 15  2  0     0  0
 24 15  1  0     0  0
 25 27  1  0     0  0
 26 17  1  0     0  0
 27 20  2  0     0  0
 28 22  1  0     0  0
 29 32  1  0     0  0
 30 24  1  0     0  0
 31 12  1  0     0  0
 32 30  1  0     0  0
 33 29  1  0     0  0
 34 29  1  0     0  0
 35 33  1  0     0  0
 36 34  1  0     0  0
  4  3  1  0     0  0
 11  9  2  0     0  0
 19 13  1  0     0  0
 22 17  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.52287874528034

><pIC50 value against TTDS00249>
6.69897000433602

$$$$

  SciTegic01161211242D

 36 39  0  0  0  0            999 V2000
   -0.1889   -0.0916    0.0000 C   0  0
   -0.1901   -0.9190    0.0000 C   0  0
    0.5247   -1.3319    0.0000 C   0  0
    0.5229    0.3211    0.0000 C   0  0
    1.2383   -0.0880    0.0000 C   0  0
    1.2391   -0.9148    0.0000 C   0  0
    1.9544   -1.3258    0.0000 N   0  0
    2.6694   -0.9110    0.0000 C   0  0
    2.6646   -0.0811    0.0000 N   0  0
    1.9487    0.3262    0.0000 C   0  0
    1.9444    1.1511    0.0000 N   0  0
    2.6566    1.5674    0.0000 C   0  0
   -0.9035    0.3207    0.0000 N   0  0
   -1.6179   -0.0914    0.0000 C   0  0
   -2.4002    0.1705    0.0000 C   0  0  2  0  0  0
   -1.6177   -0.9170    0.0000 O   0  0
   -2.6498    0.9606    0.0000 C   0  0
   -3.4747    0.9679    0.0000 C   0  0
   -3.7366    0.1855    0.0000 C   0  0
   -3.0734   -0.3052    0.0000 N   0  0
   -3.0825   -1.1301    0.0000 C   0  0
   -3.8014   -1.5348    0.0000 C   0  0
   -2.3726   -1.5504    0.0000 O   0  0
   -4.5113   -1.1145    0.0000 C   0  0
   -0.9049   -1.3309    0.0000 O   0  0
   -0.9055   -2.1559    0.0000 C   0  0
    3.3687    1.1553    0.0000 C   0  0
    4.0805    1.5709    0.0000 C   0  0
    4.0765    2.3968    0.0000 C   0  0
    3.3549    2.8053    0.0000 C   0  0
    2.6460    2.3873    0.0000 C   0  0
   -1.6203   -2.5679    0.0000 C   0  0
   -1.6210   -3.3929    0.0000 O   0  0
   -2.3358   -3.8048    0.0000 C   0  0
    4.7969    1.1619    0.0000 Cl  0  0
    3.3702    0.3303    0.0000 F   0  0
  5  4  2  0
  8  9  1  0
  4  1  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  1  0
 21 23  2  0
 10 11  1  0
 22 24  2  0
  2  3  1  0
  2 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 12 27  2  0
  1 13  1  0
 27 28  1  0
  3  6  2  0
 28 29  2  0
 13 14  1  0
 29 30  1  0
  6  7  1  0
 30 31  2  0
 31 12  1  0
 15 14  1  1
 26 32  1  0
  1  2  2  0
 32 33  1  0
 14 16  2  0
 33 34  1  0
 15 17  1  0
 28 35  1  0
  7  8  2  0
 27 36  1  0
M  END

><pIC50 value against TTDS00008>
5.88605664769316

><pIC50 value against TTDS00249>
7.3767507096021

$$$$

  Mrv0541 04051115152D          

 22 25  0  0  0  0            999 V2000
    0.8250   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
 11  2  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
 10  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  2  0  0  0  0
 13  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  2  0  0  0  0
  9 18  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 13 12  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
6.10237290870956

><pIC50 value against TTDS00249>
5.45099673797421

$$$$

          05080814042D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
   18.2736   -8.6041    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2724   -9.4315    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9872   -9.8444    0.0000 N   0  0  0  0  0  0           0  0  0
   18.9854   -8.1914    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7008   -8.6005    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7011   -9.4315    0.0000 C   0  0  0  0  0  0           0  0  0
   20.4915   -9.6881    0.0000 N   0  0  0  0  0  0           0  0  0
   20.9799   -9.0156    0.0000 N   0  0  0  0  0  0           0  0  0
   20.4911   -8.3435    0.0000 C   0  0  0  0  0  0           0  0  0
   20.7427   -7.5641    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5272   -7.3089    0.0000 N   0  0  0  0  0  0           0  0  0
   20.2576   -6.8968    0.0000 N   0  0  0  0  0  0           0  0  0
   20.7422   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5285   -6.4848    0.0000 C   0  0  0  0  0  0           0  0  0
   22.1410   -5.9321    0.0000 C   0  0  0  0  0  0           0  0  0
   21.9683   -5.1238    0.0000 C   0  0  0  0  0  0           0  0  0
   21.1778   -4.8790    0.0000 C   0  0  0  0  0  0           0  0  0
   20.5687   -5.4254    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5611   -8.1920    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1332   -7.3663    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1360   -8.1956    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8503   -8.6041    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8485   -6.9536    0.0000 N   0  0  0  0  0  0           0  0  0
   17.5602   -7.3674    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4231   -8.6108    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7071   -8.2010    0.0000 N   0  0  0  0  0  0           0  0  0
   13.9942   -8.6162    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2781   -8.2064    0.0000 C   0  0  0  0  0  0           0  0  0
   22.5773   -4.5672    0.0000 N   0  0  3  0  0  0           0  0  0
   23.3628   -4.8207    0.0000 C   0  0  0  0  0  0           0  0  0
   23.9704   -4.2680    0.0000 C   0  0  0  0  0  0           0  0  0
   23.7970   -3.4611    0.0000 N   0  0  3  0  0  0           0  0  0
   23.0102   -3.2098    0.0000 C   0  0  0  0  0  0           0  0  0
   22.3968   -3.7655    0.0000 C   0  0  0  0  0  0           0  0  0
   24.4081   -2.9068    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  2  0     0  0
 19 24  2  0     0  0
  9  5  1  0     0  0
 23 20  2  0     0  0
 10 11  2  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 21 22  2  0     0  0
 22 19  1  0     0  0
  1 19  1  0     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
 11 14  1  0     0  0
 21 25  1  0     0  0
 13 12  1  0     0  0
 25 26  1  0     0  0
 12 10  1  0     0  0
 26 27  1  0     0  0
  9 10  1  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 16 29  1  0     0  0
 29 30  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 15 16  2  0     0  0
 32 35  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.60205999132796

><pIC50 value against TTDS00249>
5.97061622231479

$$$$

  CDK    9/16/09,9:54

 32 37  0  0  0  0  0  0  0  0999 V2000
    5.3262  -17.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150  -17.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5253  -18.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426  -16.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592  -17.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3483  -18.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9900  -18.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6937  -18.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931  -17.6088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3606  -17.5397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5472  -18.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1751  -17.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9619  -18.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2336  -18.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5440  -18.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812  -19.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3141  -19.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0007  -19.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0287  -16.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8322  -16.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0689  -16.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118  -15.6736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7690  -16.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9767  -15.9114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8534  -15.8680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3992  -14.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6750  -14.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624  -13.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9381  -13.2085    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256  -12.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6372  -11.9541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2014  -11.9758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  2  0  0  0  0 
 15 16  2  0  0  0  0 
  9  5  1  0  0  0  0 
 16 17  1  0  0  0  0 
  1  2  2  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
 19 20  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15  8  1  0  0  0  0 
  9 19  1  0  0  0  0 
 20 10  1  0  0  0  0 
  8  9  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 19  1  0  0  0  0 
 10 14  1  0  0  0  0 
 23 24  2  0  0  0  0 
  4  1  1  0  0  0  0 
 21 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 22 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 13 11  1  0  0  0  0 
 27 28  1  0  0  0  0 
 11 12  2  0  0  0  0 
 28 29  1  0  0  0  0 
 12 10  1  0  0  0  0 
 29 30  1  0  0  0  0 
  2  3  1  0  0  0  0 
 30 31  1  0  0  0  0 
  3  6  2  0  0  0  0 
 30 32  2  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.38721614328026

><pIC50 value against TTDS00249>
5.11350927482752

$$$$
