
          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
    1.9792   -0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    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 TTDC00024>
7.23657200643706

$$$$

          11280715462D 1   1.00000     0.00000     0

 38 40  0     0  0            999 V2000
    1.9250    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -0.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2292   -0.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9250    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333    0.8083    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8333    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -1.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6167    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9917    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042    2.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -2.4125    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.5250   -0.4042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1500   -3.6125    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3042    3.2208    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6875    0.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5750   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875    3.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  7  2  0     0  0
 11 16  1  0     0  0
 12 10  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15  6  2  0     0  0
 16  9  2  0     0  0
 17  5  2  0     0  0
 18 20  2  0     0  0
 19 14  2  0     0  0
 20 15  1  0     0  0
 21 13  1  0     0  0
 22 12  1  0     0  0
 23 31  1  0     0  0
 24 19  1  0     0  0
 25 20  1  0     0  0
 26 21  1  0     0  0
 27 21  1  0     0  0
 28 21  1  0     0  0
 29 23  1  0     0  0
 30 23  1  0     0  0
 31 35  1  0     0  0
 32 22  1  0     0  0
 33 25  1  0     0  0
 34 24  1  0     0  0
 35 36  1  0     0  0
 36 32  1  0     0  0
 37 29  1  0     0  0
 38 30  1  0     0  0
  9  7  1  0     0  0
 18 19  1  0     0  0
 11 12  2  0     0  0
M  END

><pIC50 value against TTDS00008>
8.22184874961636

><pIC50 value against TTDC00024>
9.30102999566398

$$$$

  SciTegic01061111512D

 31 34  0  0  0  0            999 V2000
    7.7681   -3.6313    0.0000 C   0  0
    8.2429   -2.9565    0.0000 O   0  0
    7.7424   -2.2955    0.0000 N   0  0
    6.9628   -2.5652    0.0000 C   0  0
    6.9778   -3.3941    0.0000 C   0  0
    8.0378   -4.4109    0.0000 C   0  0
    1.9705   -6.2985    0.0000 N   0  0
    2.6870   -5.8852    0.0000 C   0  0
    2.6841   -5.0547    0.0000 N   0  0
    1.9687   -4.6455    0.0000 C   0  0
    1.9663   -3.8205    0.0000 O   0  0
    2.6795   -3.4059    0.0000 C   0  0
    1.2557   -5.8857    0.0000 C   0  0
    1.2523   -5.0568    0.0000 C   0  0
    0.4630   -4.8038    0.0000 N   0  0
   -0.0216   -5.4764    0.0000 C   0  0
    0.4684   -6.1449    0.0000 C   0  0
    0.2049   -4.0202    0.0000 C   0  0
    3.3931   -3.8187    0.0000 C   0  0
    4.1058   -3.4047    0.0000 C   0  0
    4.1038   -2.5788    0.0000 C   0  0
    3.3831   -2.1687    0.0000 C   0  0
    2.6733   -2.5850    0.0000 C   0  0
    3.3777   -1.3437    0.0000 Cl  0  0
    4.8165   -2.1633    0.0000 N   0  0
    5.5327   -2.5727    0.0000 C   0  0
    6.2454   -2.1571    0.0000 N   0  0
    5.5363   -3.3977    0.0000 O   0  0
    7.4975   -5.0343    0.0000 C   0  0
    8.8479   -4.5672    0.0000 C   0  0
    8.2500   -5.2042    0.0000 C   0  0
  7  8  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
  1  2  1  0
 15 18  1  0
  8  9  1  0
 12 19  2  0
  3  4  2  0
 19 20  1  0
  9 10  2  0
 20 21  2  0
 10 14  1  0
 21 22  1  0
  5  1  2  0
 22 23  2  0
 23 12  1  0
 10 11  1  0
 22 24  1  0
 21 25  1  0
 11 12  1  0
 25 26  1  0
 13 14  2  0
 26 27  1  0
  1  6  1  0
 26 28  2  0
 27  4  1  0
  4  5  1  0
  6 29  1  0
 13  7  1  0
  6 30  1  0
  2  3  1  0
  6 31  1  0
M  END

><pIC50 value against TTDS00008>
8.05060999335509

><pIC50 value against TTDC00024>
6.65757731917779

$$$$

  CDK    9/16/09,9:48

 23 25  0  0  0  0  0  0  0  0999 V2000
   -5.0109  -11.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0123  -12.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2993  -12.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3012  -11.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5831  -11.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5795  -12.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8636  -12.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469  -12.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506  -11.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8710  -11.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7257  -11.1329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611  -13.6038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4313  -12.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180  -12.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4391  -11.9436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058  -12.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068  -12.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047  -11.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159  -11.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7257  -11.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174  -11.1168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4223  -12.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3051  -10.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0 
  7 12  2  0  0  0  0 
  2  3  1  0  0  0  0 
  8 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
  8 15  1  1  0  0  0 
  5  4  2  0  0  0  0 
 14 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 14  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 21  1  0  0  0  0 
  9 10  1  0  0  0  0 
 17 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.21467016498923

><pIC50 value against TTDC00024>
5.53760200210104

$$$$

  SciTegic01161211232D

 33 35  0  0  0  0            999 V2000
   -3.9072    2.7019    0.0000 C   0  0
   -3.9091    1.5019    0.0000 O   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
    0.0000    0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 C   0  0
    1.2995    2.9981    0.0000 N   0  0
    2.6003    3.7467    0.0000 C   0  0
    3.8969    2.9922    0.0000 C   0  0
    5.1985    3.7378    0.0000 C   0  0
    5.2037    5.2377    0.0000 C   0  0
    6.2450    5.8341    0.0000 Br  0  0
    3.9072    5.9922    0.0000 C   0  0
    2.6056    5.2467    0.0000 C   0  0
    1.5685    5.8503    0.0000 F   0  0
    2.5929    0.7486    0.0000 N   0  0
    2.5929   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 N   0  0
    0.0000   -0.7486    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -3.9091   -1.5019    0.0000 O   0  0
   -3.9067   -3.0027    0.0000 C   0  0
   -5.2049   -3.7560    0.0000 C   0  0
   -5.2025   -5.2568    0.0000 C   0  0
   -6.5006   -6.0101    0.0000 N   0  0
   -6.5005   -7.5101    0.0000 C   0  0
   -7.7994   -8.2603    0.0000 C   0  0
   -9.0986   -7.5105    0.0000 N   0  0
  -10.1377   -8.1107    0.0000 C   0  0
   -9.0988   -6.0105    0.0000 C   0  0
   -7.7999   -5.2603    0.0000 C   0  0
    9.0059   -1.1297    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
 14 15  1  0
  6 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  5  1  0
 19 20  1  0
 20 21  2  0
 21  3  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 26  1  0
M  END

><pIC50 value against TTDS00008>
8.04575749056067

><pIC50 value against TTDC00024>
5.69897000433602

$$$$

  SciTegic01161211232D

 32 34  0  0  0  0            999 V2000
   -3.9072    2.7019    0.0000 C   0  0
   -3.9091    1.5019    0.0000 O   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
    0.0000    0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 C   0  0
    1.2995    2.9981    0.0000 N   0  0
    2.6003    3.7467    0.0000 C   0  0
    3.8969    2.9922    0.0000 C   0  0
    5.1985    3.7378    0.0000 C   0  0
    5.2037    5.2377    0.0000 C   0  0
    6.2450    5.8341    0.0000 Br  0  0
    3.9072    5.9922    0.0000 C   0  0
    2.6056    5.2467    0.0000 C   0  0
    1.5685    5.8503    0.0000 F   0  0
    2.5929    0.7486    0.0000 N   0  0
    2.5929   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 N   0  0
    0.0000   -0.7486    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -3.9091   -1.5019    0.0000 O   0  0
   -3.9067   -3.0027    0.0000 C   0  0
   -5.2049   -3.7560    0.0000 C   0  0
   -5.2025   -5.2568    0.0000 C   0  0
   -6.5006   -6.0101    0.0000 C   0  0
   -6.4983   -7.5109    0.0000 N   0  0
   -7.7087   -8.3751    0.0000 C   0  0
   -7.2400   -9.8000    0.0000 C   0  0
   -5.7400   -9.7946    0.0000 C   0  0
   -5.2817   -8.3663    0.0000 C   0  0
    9.0059   -1.8992    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
 14 15  1  0
  6 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  5  1  0
 19 20  1  0
 20 21  2  0
 21  3  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 27  1  0
M  END

><pIC50 value against TTDS00008>
8.09691001300806

><pIC50 value against TTDC00024>
5.67778070526608

$$$$

          11280715472D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    4.2750   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -3.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7542   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9542   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9667   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1750   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2542   -3.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2500   -1.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1667   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7500   -3.6417    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2667   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -1.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1042   -2.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5042   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8167   -1.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1042    0.2083    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2417    0.2125    0.0000 F   0  0  0  0  0  0           0  0  0
   10.5375   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7000   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2500   -1.0250    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 17  1  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11  5  2  0     0  0
 12  9  1  0     0  0
 13  3  1  0     0  0
 14  5  1  0     0  0
 15 10  1  0     0  0
 16 14  1  0     0  0
 17 16  2  0     0  0
 18 21  1  0     0  0
 19  8  1  0     0  0
 20 13  2  0     0  0
 21 22  2  0     0  0
 22 16  1  0     0  0
 23 28  1  0     0  0
 24 23  1  0     0  0
 25 23  1  0     0  0
 26  4  1  0     0  0
 27 19  2  0     0  0
 28 15  1  0     0  0
 29 19  1  0     0  0
 30 18  1  0     0  0
 31 22  1  0     0  0
 32 29  1  0     0  0
 33 26  1  0     0  0
 34 26  1  0     0  0
 35 32  1  0     0  0
  2  3  1  0     0  0
 15 12  2  0     0  0
 11 20  1  0     0  0
 24 25  1  0     0  0
 18  8  2  0     0  0
M  END

><pIC50 value against TTDS00008>
8.39794000867204

><pIC50 value against TTDC00024>
8.03621217265444

$$$$

  SciTegic10121214042D

 31 34  0  0  0  0            999 V2000
    3.0422  -19.4792    0.0000 C   0  0
    3.7526  -19.0609    0.0000 C   0  0
    3.0422  -20.3042    0.0000 C   0  0
    3.7469  -18.2359    0.0000 N   0  0
    2.3261  -19.0667    0.0000 C   0  0
    4.4687  -19.4620    0.0000 N   0  0
    2.3261  -20.7167    0.0000 C   0  0
    1.6156  -20.3042    0.0000 C   0  0
    4.4573  -17.8120    0.0000 C   0  0
    1.6156  -19.4792    0.0000 C   0  0
    4.4401  -16.9870    0.0000 C   0  0
    3.7526  -20.7167    0.0000 N   0  0
   -0.5328  -23.1859    0.0000 N   0  0
    5.1448  -16.5745    0.0000 C   0  0
    4.4745  -20.2984    0.0000 C   0  0
    0.8995  -20.7167    0.0000 O   0  0
    5.1734  -18.2245    0.0000 C   0  0
    0.1891  -22.7734    0.0000 C   0  0
    5.8667  -16.9812    0.0000 C   0  0
    0.1776  -21.9542    0.0000 C   0  0  2  0  0  0
    0.8995  -21.5417    0.0000 C   0  0
    3.7183  -16.5917    0.0000 F   0  0
    5.8781  -17.8062    0.0000 C   0  0
    0.8995  -19.0667    0.0000 O   0  0
    6.5886  -16.5573    0.0000 Br  0  0
   -1.2489  -22.7620    0.0000 C   0  0
   -0.5442  -24.0109    0.0000 C   0  0
   -1.2489  -21.9370    0.0000 C   0  0
   -0.5270  -21.5359    0.0000 C   0  0
    0.1891  -19.4792    0.0000 C   0  0
    0.4624  -21.1799    0.0000 H   0  0
  2  1  1  0
  3  1  1  0
  4  2  1  0
  5  1  2  0
  6  2  2  0
  7  3  2  0
  8 10  2  0
  9  4  1  0
 10  5  1  0
 11  9  1  0
 12  3  1  0
 13 18  1  0
 14 11  2  0
 15 12  2  0
 16  8  1  0
 17  9  2  0
 18 20  1  0
 19 23  2  0
 20 21  1  1
 21 16  1  0
 22 11  1  0
 23 17  1  0
 24 10  1  0
 25 19  1  0
 26 28  1  0
 27 13  1  0
 28 29  1  0
 29 20  1  0
 30 24  1  0
  8  7  1  0
 15  6  1  0
 14 19  1  0
 13 26  1  0
 20 31  1  6
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDC00024>
5.74472749489669

$$$$

          11280715472D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    4.1500   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -2.2875    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6292   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -1.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0417   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -2.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6250   -2.4292    0.0000 S   0  0  3  0  0  0           0  0  0
    2.0500   -1.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8417   -1.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1292   -2.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1250   -0.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8375    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500    1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -1.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2042   -3.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3792   -0.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    8.9792   -1.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6917    0.1958    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9792    1.4250    0.0000 F   0  0  0  0  0  0           0  0  0
    6.1167    1.4333    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.1333   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4125   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9292    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1250    0.1958    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 18  1  0     0  0
  9  6  2  0     0  0
 10 11  1  0     0  0
 11  6  1  0     0  0
 12 20  1  0     0  0
 13  9  1  0     0  0
 14  5  2  0     0  0
 15  3  1  0     0  0
 16  5  1  0     0  0
 17 16  1  0     0  0
 18 17  2  0     0  0
 19 23  1  0     0  0
 20 10  1  0     0  0
 21  8  1  0     0  0
 22 15  2  0     0  0
 23 24  2  0     0  0
 24 17  1  0     0  0
 25 12  2  0     0  0
 26 12  2  0     0  0
 27  4  1  0     0  0
 28 21  2  0     0  0
 29 21  1  0     0  0
 30 19  1  0     0  0
 31 24  1  0     0  0
 32 12  1  0     0  0
 33 29  1  0     0  0
 34 27  1  0     0  0
 35 27  1  0     0  0
 36 33  1  0     0  0
  2  3  1  0     0  0
 10 13  2  0     0  0
 14 22  1  0     0  0
 19  8  2  0     0  0
M  END

><pIC50 value against TTDS00008>
8.67778070526608

><pIC50 value against TTDC00024>
8.33724216831843

$$$$

          11280715472D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    3.1167   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -1.3792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6042   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -0.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8042   -1.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8167   -0.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0250   -0.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1000   -1.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0917    0.6875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8042    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375    1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500    0.4875    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9542   -0.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6667    1.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9542    2.3333    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0917    2.3375    0.0000 F   0  0  0  0  0  0           0  0  0
    9.3792    0.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3542   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0917    1.1000    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  2  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11  5  2  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  1  0     0  0
 17 21  2  0     0  0
 18 10  2  0     0  0
 19  8  1  0     0  0
 20 13  2  0     0  0
 21 22  1  0     0  0
 22 15  2  0     0  0
 23  4  1  0     0  0
 24 19  2  0     0  0
 25 19  1  0     0  0
 26 17  1  0     0  0
 27 22  1  0     0  0
 28 25  1  0     0  0
 29 18  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
 18 12  1  0     0  0
 11 20  1  0     0  0
 17  8  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.30102999566398

><pIC50 value against TTDC00024>
7.33724216831843

$$$$

  CDK    9/16/09,9:56

 29 33  0  0  0  0  0  0  0  0999 V2000
    2.8152  -21.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141  -22.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5289  -22.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271  -21.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2425  -21.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2459  -22.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651  -22.6574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6855  -22.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6820  -21.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9582  -20.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4011  -22.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3901  -20.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1448  -21.3275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4738  -20.1736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2802  -19.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6925  -20.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5137  -20.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9235  -19.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5062  -19.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6864  -19.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9537  -20.1662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5246  -20.1789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8089  -19.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8091  -18.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0975  -18.5343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3818  -18.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823  -19.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0985  -20.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0982  -17.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0  0  0  0 
 14 12  2  0  0  0  0 
  9 12  1  0  0  0  0 
  1  2  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 21  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  8 11  2  0  0  0  0 
 12 13  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  6  2  0  0  0  0 
 23 28  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 13 16  1  0  0  0  0 
 25 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
8.30102999566398

><pIC50 value against TTDC00024>
9

$$$$

  Mrv0541 04051115152D          

 18 20  0  0  0  0            999 V2000
   -0.1877   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2972   -0.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0818   -1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0818   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108   -1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0423    0.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7647    0.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0127   -0.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2972   -1.4921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003    1.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9207    1.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0923    0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3778    0.2469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6878    2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8459    0.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  9  2  2  0  0  0  0
  3  4  1  0  0  0  0
  8  3  2  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 14 13  1  0  0  0  0
 13 17  1  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
7.39794000867204

><pIC50 value against TTDC00024>
5.3767507096021

$$$$

          11280715002D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
    4.2042   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -3.3542    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6292   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -3.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5375   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -4.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3542   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000    0.3458    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1292    1.7625    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5292   -2.6000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0958   -4.1250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5000   -2.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4542   -4.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6417   -5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1250    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1250   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417    2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792    3.1875    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2208   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667    2.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3 13  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  7  1  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13 14  1  0     0  0
 14  8  2  0     0  0
 15 30  1  0     0  0
 16 25  1  0     0  0
 17  3  2  0     0  0
 18  3  2  0     0  0
 19  3  1  0     0  0
 20  4  2  0     0  0
 21 12  2  0     0  0
 22 13  2  0     0  0
 23 24  1  0     0  0
 24 15  1  0     0  0
 25 26  1  0     0  0
 26 15  1  0     0  0
 27  7  1  0     0  0
 28 10  1  0     0  0
 29 11  1  0     0  0
 30 32  1  0     0  0
 31 16  1  0     0  0
 32 27  1  0     0  0
 33 35  1  0     0  0
 34 19  1  0     0  0
 35 31  1  0     0  0
 36 28  1  0     0  0
 37 29  1  0     0  0
 11 10  2  0     0  0
 36 37  1  0     0  0
  9 12  1  0     0  0
 21 22  1  0     0  0
 16 23  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.39794000867204

><pIC50 value against TTDC00024>
6.22184874961636

$$$$

          11280715322D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    6.8917   -7.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -8.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000   -9.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1125   -8.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -7.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2792   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1000   -6.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2750   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -8.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -9.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -9.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9375   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -8.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6792   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6417   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667  -10.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7417   -4.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3875   -4.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6750   -3.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6792  -10.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8542   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -8.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542  -10.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792  -11.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -9.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375  -10.1417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  1  2  0     0  0
  5  2  1  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  3  2  0     0  0
 10  9  1  0     0  0
 11  8  1  0     0  0
 12 18  2  0     0  0
 13  6  2  0     0  0
 14 12  1  0     0  0
 15  7  2  0     0  0
 16 22  1  0     0  0
 17  2  2  0     0  0
 18 15  1  0     0  0
 19 10  1  0     0  0
 20 14  1  0     0  0
 21 16  2  0     0  0
 22 19  1  0     0  0
 23 16  1  0     0  0
 24 20  1  0     0  0
 25  9  1  0     0  0
 26 14  2  0     0  0
 27 20  2  0     0  0
 28 24  1  0     0  0
 29 26  1  0     0  0
 30 29  2  0     0  0
  6  5  1  0     0  0
 12 13  1  0     0  0
 11 10  2  0     0  0
 27 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.39794000867204

><pIC50 value against TTDC00024>
7.39794000867204

$$$$

  SciTegic07061118172D

 36 40  0  0  0  0            999 V2000
   -5.2578  -13.7365    0.0000 C   0  0
   -5.2589  -14.5636    0.0000 C   0  0
   -4.5444  -14.9763    0.0000 C   0  0
   -3.8283  -14.5631    0.0000 C   0  0
   -3.8311  -13.7329    0.0000 C   0  0
   -4.5462  -13.3239    0.0000 C   0  0
   -3.1133  -14.9743    0.0000 N   0  0
   -4.5487  -12.4992    0.0000 N   0  0
   -3.8338  -12.0854    0.0000 C   0  0
   -3.8343  -11.2643    0.0000 C   0  0
   -4.5479  -10.8503    0.0000 O   0  0
   -5.2627  -11.2635    0.0000 C   0  0
   -5.2638  -12.0908    0.0000 C   0  0
   -5.9735  -14.9753    0.0000 N   0  0
   -6.6968  -14.5596    0.0000 C   0  0
   -7.4088  -14.9679    0.0000 C   0  0
   -7.4123  -15.7929    0.0000 O   0  0
   -6.7015  -16.2081    0.0000 C   0  0
   -5.9749  -15.7981    0.0000 C   0  0
   -2.3998  -14.5609    0.0000 C   0  0
   -1.6884  -14.9725    0.0000 N   0  0
   -0.9752  -14.5598    0.0000 C   0  0
   -0.9761  -13.7342    0.0000 C   0  0
   -1.6960  -13.3231    0.0000 C   0  0
   -2.4061  -13.7383    0.0000 N   0  0
   -1.7002  -12.4984    0.0000 N   0  0
   -0.9881  -12.0824    0.0000 C   0  0
    0.4365  -11.2527    0.0000 C   0  0
   -0.9934  -11.2618    0.0000 C   0  0
   -0.2863  -10.8474    0.0000 C   0  0
    0.4403  -12.0782    0.0000 C   0  0
   -0.2689  -12.4897    0.0000 C   0  0
   -2.4165  -12.0897    0.0000 C   0  0
   -0.2645  -13.3144    0.0000 C   0  0
   -0.2941  -10.0227    0.0000 O   0  0
    0.4161   -9.6035    0.0000 C   0  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  4  5  1  0
  7 20  1  0
  2  3  1  0
 20 21  2  0
  5  6  2  0
 21 22  1  0
  6  1  1  0
 22 23  2  0
  8 13  1  0
 23 24  1  0
  9 10  1  0
 24 25  2  0
 25 20  1  0
 10 11  1  0
 24 26  1  0
 11 12  1  0
 26 27  1  0
 27 32  2  0
 12 13  1  0
 31 28  2  0
 28 30  1  0
 29 27  1  0
 29 30  2  0
  1  2  2  0
  2 14  1  0
 31 32  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
 26 33  1  0
  6  8  1  0
 32 34  1  0
  8  9  1  0
 30 35  1  0
 35 36  1  0
M  END

><pIC50 value against TTDS00008>
6.63638802010786

><pIC50 value against TTDC00024>
6.45593195564972

$$$$

          11280715002D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    2.9542   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333   -2.6792    0.0000 S   0  0  3  0  0  0           0  0  0
    2.3792   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -2.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2917   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1125   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -4.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1042   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1125   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542    1.0208    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8792    2.4458    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7125   -1.9167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3458   -3.4417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7458   -2.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2042   -3.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3917   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917    1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542    2.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000    3.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3 13  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  7  1  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13 14  1  0     0  0
 14  8  2  0     0  0
 15 30  1  0     0  0
 16 24  1  0     0  0
 17  3  2  0     0  0
 18  3  2  0     0  0
 19  3  1  0     0  0
 20  4  2  0     0  0
 21 12  2  0     0  0
 22 13  2  0     0  0
 23 25  1  0     0  0
 24 26  1  0     0  0
 25 15  1  0     0  0
 26 15  1  0     0  0
 27  7  1  0     0  0
 28 10  1  0     0  0
 29 11  1  0     0  0
 30 31  1  0     0  0
 31 27  1  0     0  0
 32 16  1  0     0  0
 33 19  1  0     0  0
 34 28  1  0     0  0
 35 29  1  0     0  0
 11 10  2  0     0  0
 34 35  1  0     0  0
  9 12  1  0     0  0
 21 22  1  0     0  0
 16 23  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.52287874528034

><pIC50 value against TTDC00024>
5.92081875395237

$$$$

  SciTegic01161211273D

 37 40  0  0  0  0            999 V2000
   17.2898  -12.7010    0.0000 N   0  0
   17.5320  -11.9158    0.0000 C   0  0
   17.8463  -13.3005    0.0000 C   0  0
   11.1661  -18.2226    0.0000 C   0  0
   11.1650  -19.0441    0.0000 C   0  0
   11.8840  -19.4540    0.0000 C   0  0
   11.8821  -17.8083    0.0000 C   0  0
   12.5884  -18.2188    0.0000 C   0  0
   12.5887  -19.0442    0.0000 C   0  0
   13.3753  -19.2960    0.0000 N   0  0
   13.8569  -18.6355    0.0000 C   0  0
   13.3749  -17.9620    0.0000 C   0  0
   14.6804  -18.6397    0.0000 O   0  0
   13.6291  -17.1771    0.0000 C   0  0
   13.0748  -16.5624    0.0000 C   0  0
   13.3297  -15.7826    0.0000 C   0  0
   12.7762  -15.1727    0.0000 C   0  0
   11.9711  -15.3471    0.0000 C   0  0
   11.7181  -16.1282    0.0000 C   0  0
   12.2689  -16.7434    0.0000 C   0  0
   14.4332  -17.0070    0.0000 N   0  0
   14.6875  -16.2177    0.0000 C   0  0
   15.4818  -16.0453    0.0000 C   0  0
   15.7362  -15.2569    0.0000 C   0  0
   15.1861  -14.6457    0.0000 C   0  0
   14.3781  -14.8240    0.0000 C   0  0
   14.1278  -15.6077    0.0000 C   0  0
   10.4465  -19.4629    0.0000 C   0  0
    9.7230  -19.0537    0.0000 O   0  0
   10.4468  -20.2864    0.0000 O   0  0
    9.0105  -19.4677    0.0000 C   0  0
   15.4353  -13.8591    0.0000 N   0  0
   16.2383  -13.6705    0.0000 C   0  0
   14.8726  -13.2481    0.0000 C   0  0
   16.4894  -12.8839    0.0000 C   0  0
   15.1129  -12.4660    0.0000 C   0  0
   14.0696  -13.4367    0.0000 O   0  0
  1  3  1  0
 18 19  1  0
  5  6  1  0
 19 20  2  0
 20 15  1  0
  6  9  2  0
 14 21  1  0
  9 10  1  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
 11 12  1  0
 23 24  1  0
 12  8  1  0
 24 25  2  0
  1  2  1  0
 25 26  1  0
 11 13  2  0
 26 27  2  0
 27 22  1  0
  8  7  2  0
  5 28  1  0
 12 14  2  0
 28 29  1  0
  7  4  1  0
 28 30  2  0
 14 15  1  0
 29 31  1  0
  8  9  1  0
 25 32  1  0
 15 16  2  0
 32 33  1  0
 32 34  1  0
 16 17  1  0
 33 35  1  0
  4  5  2  0
 34 36  1  0
 17 18  2  0
 34 37  2  0
 35  1  1  0
M  END

><pIC50 value against TTDS00008>
7.92081875395237

><pIC50 value against TTDC00024>
7.74472749489669

$$$$

          11280715002D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    3.3167   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708   -2.7417    0.0000 S   0  0  3  0  0  0           0  0  0
    2.7417   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250   -2.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6500   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -4.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4667   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125    0.9583    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9833   -3.5125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3583   -1.9875    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3875   -2.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5667   -3.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7542   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167    2.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000    1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417    2.3750    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2375   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542    3.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4125   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1083   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3 13  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  7  1  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13 14  1  0     0  0
 14  8  2  0     0  0
 15 30  1  0     0  0
 16  3  2  0     0  0
 17  3  2  0     0  0
 18  3  1  0     0  0
 19  4  2  0     0  0
 20 12  2  0     0  0
 21 13  2  0     0  0
 22 24  1  0     0  0
 23 25  1  0     0  0
 24 15  1  0     0  0
 25 15  1  0     0  0
 26 23  1  0     0  0
 27  7  1  0     0  0
 28 10  1  0     0  0
 29 11  1  0     0  0
 30 32  1  0     0  0
 31 26  1  0     0  0
 32 27  1  0     0  0
 33 18  1  0     0  0
 34 28  1  0     0  0
 35 29  1  0     0  0
 11 10  2  0     0  0
 34 35  1  0     0  0
  9 12  1  0     0  0
 20 21  1  0     0  0
 26 22  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.14874165128093

><pIC50 value against TTDC00024>
5.46852108295775

$$$$

          11280715322D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    5.2042   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -5.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8792   -3.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5917   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -4.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7042   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -4.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9625   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0625   -0.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7042   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -2.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9917    0.5833    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1750   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  5  1  0     0  0
 10  8  1  0     0  0
 11  5  2  0     0  0
 12  7  1  0     0  0
 13 11  1  0     0  0
 14 13  1  0     0  0
 15 22  1  0     0  0
 16  2  2  0     0  0
 17  9  2  0     0  0
 18 14  2  0     0  0
 19 10  1  0     0  0
 20 13  2  0     0  0
 21 15  2  0     0  0
 22 19  1  0     0  0
 23 14  1  0     0  0
 24 15  1  0     0  0
 25  8  1  0     0  0
  9  6  1  0     0  0
 17 20  1  0     0  0
 12 10  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.61978875828839

><pIC50 value against TTDC00024>
6.11350927482752

$$$$

  SciTegic01161211242D

 31 33  0  0  0  0            999 V2000
    0.8494   -5.5465    0.0000 Cl  0  0
    6.3284   -5.2953    0.0000 C   0  0
    7.1952   -5.7940    0.0000 O   0  0
    8.0605   -5.2928    0.0000 C   0  0
    8.9284   -5.7905    0.0000 C   0  0
    9.7976   -5.2928    0.0000 C   0  0
   10.6643   -5.7917    0.0000 C   0  0
   10.6642   -6.7917    0.0000 N   0  0
   11.5302   -7.2917    0.0000 C   0  0
   11.5315   -8.2918    0.0000 C   0  0
   12.3954   -8.7956    0.0000 C   0  0
   13.2667   -8.2943    0.0000 C   0  0
   14.1304   -8.7982    0.0000 Br  0  0
   13.2741   -7.2892    0.0000 C   0  0
   12.4015   -6.7905    0.0000 C   0  0
   12.4000   -5.7905    0.0000 F   0  0
   11.5353   -5.2905    0.0000 N   0  0
   11.5340   -4.2849    0.0000 C   0  0
   10.6617   -3.7805    0.0000 N   0  0
    9.7963   -4.2872    0.0000 C   0  0
    8.9284   -3.7793    0.0000 C   0  0
    8.0605   -4.2872    0.0000 C   0  0
    7.1930   -3.7897    0.0000 O   0  0
    6.3284   -4.2922    0.0000 C   0  0
    5.4609   -3.7948    0.0000 C   0  0
    4.5978   -4.2999    0.0000 C   0  0
    3.7258   -3.7998    0.0000 C   0  0
    3.7169   -2.7947    0.0000 N   0  0
    2.8494   -2.2973    0.0000 C   0  0
    4.5889   -2.2947    0.0000 C   0  0
    5.4609   -2.7948    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4 22  2  0
  4  5  1  0
  5  6  2  0
  6 20  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 15  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
  7 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 31  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
M  END

><pIC50 value against TTDS00008>
7.39794000867204

><pIC50 value against TTDC00024>
5.44369749923271

$$$$

  SciTegic09141216172D

 30 33  0  0  0  0            999 V2000
   -2.9151   -3.0217    0.0000 C   0  0
   -3.6296   -3.4342    0.0000 C   0  0
   -4.3441   -3.0217    0.0000 N   0  0
   -5.0585   -3.4342    0.0000 C   0  0
   -4.3441   -2.1967    0.0000 C   0  0
   -3.6296   -1.7842    0.0000 C   0  0
   -2.9151   -2.1967    0.0000 C   0  0
   -2.2006   -1.7842    0.0000 C   0  0
   -2.2006   -0.9592    0.0000 O   0  0
   -1.4862   -0.5467    0.0000 C   0  0
   -0.7717   -0.9592    0.0000 C   0  0
   -1.4862    0.2783    0.0000 C   0  0
   -2.2006    0.6908    0.0000 O   0  0
   -2.2006    1.5158    0.0000 C   0  0
   -0.7717    0.6908    0.0000 C   0  0
   -0.0572    0.2783    0.0000 C   0  0
   -0.0572   -0.5467    0.0000 C   0  0
    0.6572   -0.9592    0.0000 N   0  0
    1.3717   -0.5467    0.0000 C   0  0
    1.3717    0.2783    0.0000 N   0  0
    0.6572    0.6908    0.0000 C   0  0
    0.6572    1.5158    0.0000 N   0  0
    1.3717    1.9283    0.0000 C   0  0
    2.0862    1.5158    0.0000 C   0  0
    2.8007    1.9283    0.0000 C   0  0
    2.8007    2.7533    0.0000 C   0  0
    3.5151    3.1658    0.0000 Br  0  0
    2.0862    3.1658    0.0000 C   0  0
    1.3717    2.7533    0.0000 C   0  0
    0.6572    3.1658    0.0000 F   0  0
  1  2  1  0
  1  7  1  0
  2  3  1  0
  4  3  1  0
  5  3  1  0
  6  5  1  0
  6  7  1  0
  8  7  1  0
  8  9  1  0
 10  9  1  0
 11 10  2  0
 12 10  1  0
 17 11  1  0
 12 13  1  0
 15 12  2  0
 14 13  1  0
 16 15  1  0
 17 16  1  0
 16 21  2  0
 17 18  2  0
 19 18  1  0
 19 20  2  0
 21 20  1  0
 21 22  1  0
 23 22  1  0
 24 23  2  0
 29 23  1  0
 25 24  1  0
 25 26  2  0
 27 26  1  0
 28 26  1  0
 28 29  2  0
 29 30  1  0
M  END

><pIC50 value against TTDS00008>
8.04575749056067

><pIC50 value against TTDC00024>
5.92081875395237

$$$$

          11280715322D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    7.9417   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -7.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -7.6667    0.0000 S   0  0  3  0  0  0           0  0  0
    7.3792   -8.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -7.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1000   -6.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000   -9.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2750   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -8.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6417   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5500   -8.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3750   -6.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9375   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -8.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2500   -7.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3917   -9.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -8.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7417   -4.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3875   -4.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6750   -3.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8542   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0292   -7.3125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3 13  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  1  2  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  6  1  0     0  0
 12  9  1  0     0  0
 13 14  1  0     0  0
 14  9  2  0     0  0
 15  7  1  0     0  0
 16  3  2  0     0  0
 17  3  2  0     0  0
 18 24  1  0     0  0
 19  4  2  0     0  0
 20  3  1  0     0  0
 21 12  2  0     0  0
 22 13  2  0     0  0
 23 18  2  0     0  0
 24 15  1  0     0  0
 25 18  1  0     0  0
 26  8  1  0     0  0
 27 11  1  0     0  0
 11  7  2  0     0  0
 12 10  1  0     0  0
 22 21  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.89962945488244

><pIC50 value against TTDC00024>
6.55284196865778

$$$$

          11280715462D 1   1.00000     0.00000     0

 41 44  0     0  0            999 V2000
   -0.7083    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0125    0.2583    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4250    0.2708    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7083    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1375    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4250    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1375    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8500    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5708    1.5000    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5708    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250   -0.9792    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1458   -5.1125    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.1458   -3.4542    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0042    2.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8500    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -0.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4375    2.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167    3.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4375    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4375   -0.5667    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.2875    0.2583    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8583   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8625   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167    3.9833    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1542    1.4958    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8583   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1458   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2833   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292    4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8583   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5708   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5708   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  7  2  0     0  0
 11 18  1  0     0  0
 12 10  1  0     0  0
 13  5  1  0     0  0
 14 26  1  0     0  0
 15 31  1  0     0  0
 16  6  1  0     0  0
 17  6  2  0     0  0
 18  9  2  0     0  0
 19  5  2  0     0  0
 20 22  2  0     0  0
 21 16  2  0     0  0
 22 17  1  0     0  0
 23 13  1  0     0  0
 24 12  1  0     0  0
 25 27  1  0     0  0
 26 28  1  0     0  0
 27 15  1  0     0  0
 28 15  1  0     0  0
 29 21  1  0     0  0
 30 22  1  0     0  0
 31 39  1  0     0  0
 32 14  1  0     0  0
 33 23  1  0     0  0
 34 23  1  0     0  0
 35 23  1  0     0  0
 36 24  1  0     0  0
 37 30  1  0     0  0
 38 29  1  0     0  0
 39 41  1  0     0  0
 40 36  1  0     0  0
 41 40  1  0     0  0
  9  7  1  0     0  0
 20 21  1  0     0  0
 11 12  2  0     0  0
 25 14  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.09691001300806

><pIC50 value against TTDC00024>
8.52287874528034

$$$$

  SciTegic07061118172D

 37 41  0  0  0  0            999 V2000
   10.8192  -13.7610    0.0000 C   0  0
   10.8180  -14.5881    0.0000 C   0  0
   11.5325  -15.0008    0.0000 C   0  0
   12.2487  -14.5876    0.0000 C   0  0
   12.2458  -13.7574    0.0000 C   0  0
   11.5307  -13.3485    0.0000 C   0  0
   12.9635  -14.9988    0.0000 N   0  0
   11.5283  -12.5238    0.0000 N   0  0
   12.2431  -12.1100    0.0000 C   0  0
   12.2426  -11.2889    0.0000 C   0  0
   11.5290  -10.8749    0.0000 O   0  0
   10.8143  -11.2881    0.0000 C   0  0
   10.8131  -12.1154    0.0000 C   0  0
   10.1035  -14.9998    0.0000 N   0  0
    9.3872  -14.5841    0.0000 C   0  0
    8.6748  -14.9924    0.0000 C   0  0
    8.6699  -15.8174    0.0000 O   0  0
    9.3836  -16.2325    0.0000 C   0  0
   10.1022  -15.8226    0.0000 C   0  0
   13.6770  -14.5854    0.0000 C   0  0
   14.3885  -14.9970    0.0000 N   0  0
   15.1015  -14.5843    0.0000 C   0  0
   15.1008  -13.7587    0.0000 C   0  0
   14.3808  -13.3477    0.0000 C   0  0
   13.6707  -13.7628    0.0000 N   0  0
   14.3766  -12.5230    0.0000 N   0  0
   15.0888  -12.1070    0.0000 C   0  0
   16.5134  -11.2773    0.0000 C   0  0
   15.0835  -11.2864    0.0000 C   0  0
   15.7906  -10.8720    0.0000 C   0  0
   16.5171  -12.1028    0.0000 C   0  0
   15.8080  -12.5143    0.0000 C   0  0
   13.6603  -12.1143    0.0000 C   0  0
   17.2327  -12.5127    0.0000 C   0  0
   17.2355  -13.3374    0.0000 O   0  0
   15.7827  -10.0473    0.0000 O   0  0
   16.4929   -9.6282    0.0000 C   0  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  4  5  1  0
  7 20  1  0
  2  3  1  0
 20 21  2  0
  5  6  2  0
 21 22  1  0
  6  1  1  0
 22 23  2  0
  8 13  1  0
 23 24  1  0
  9 10  1  0
 24 25  2  0
 25 20  1  0
 10 11  1  0
 24 26  1  0
 11 12  1  0
 26 27  1  0
 27 32  2  0
 12 13  1  0
 31 28  2  0
 28 30  1  0
 29 27  1  0
 29 30  2  0
  1  2  2  0
  2 14  1  0
 31 32  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
 26 33  1  0
  6  8  1  0
 31 34  1  0
  8  9  1  0
 34 35  1  0
 30 36  1  0
 14 19  1  0
 36 37  1  0
M  END

><pIC50 value against TTDS00008>
6.72124639904717

><pIC50 value against TTDC00024>
6.34969247686806

$$$$

          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
   -0.7958   -1.6292    0.0000 N   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
    3.2167   -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
   -1.5833   -2.7125    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
    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
   -1.5750   -1.8875    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
    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   -1.4000    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  6  2  0     0  0
  9 16  1  0     0  0
 10  5  2  0     0  0
 11  3  1  0     0  0
 12  5  1  0     0  0
 13 14  1  0     0  0
 14  6  1  0     0  0
 15 12  1  0     0  0
 16 15  2  0     0  0
 17 21  1  0     0  0
 18  8  1  0     0  0
 19  9  1  0     0  0
 20 11  2  0     0  0
 21 22  2  0     0  0
 22 15  1  0     0  0
 23  4  1  0     0  0
 24 19  2  0     0  0
 25 19  1  0     0  0
 26 17  1  0     0  0
 27 22  1  0     0  0
 28 25  1  0     0  0
 29 18  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
 13 18  2  0     0  0
 10 20  1  0     0  0
 17  9  2  0     0  0
M  END

><pIC50 value against TTDS00008>
8.16749108729376

><pIC50 value against TTDC00024>
8.11918640771921

$$$$

          11280715002D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    2.8042   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833   -2.6125    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2292   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -2.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1375   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -4.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9542   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -1.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4958   -3.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9000    1.0875    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.9083   -2.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0542   -3.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2417   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292    2.5083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7250   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3 13  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  7  1  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13 14  1  0     0  0
 14  8  2  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17 26  1  0     0  0
 18  3  1  0     0  0
 19  4  2  0     0  0
 20 12  2  0     0  0
 21 13  2  0     0  0
 22 30  1  0     0  0
 23  7  1  0     0  0
 24 10  1  0     0  0
 25 11  1  0     0  0
 26 27  1  0     0  0
 27 23  1  0     0  0
 28 17  1  0     0  0
 29 17  1  0     0  0
 30 29  1  0     0  0
 31 28  1  0     0  0
 32 18  1  0     0  0
 33 24  1  0     0  0
 34 25  1  0     0  0
 11 10  2  0     0  0
 33 34  1  0     0  0
  9 12  1  0     0  0
 20 21  1  0     0  0
 22 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.63827216398241

><pIC50 value against TTDC00024>
5.76955107862173

$$$$

          11280715472D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    4.2750   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -3.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7542   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2542   -3.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2500   -1.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9542   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9625   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1750   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9667   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9542   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -1.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1042   -2.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8167   -1.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1042    0.2083    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2417    0.2125    0.0000 F   0  0  0  0  0  0           0  0  0
   10.5375   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7000   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2500   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  2  0     0  0
  7 14  1  0     0  0
  8  1  1  0     0  0
  9  5  2  0     0  0
 10  3  1  0     0  0
 11  5  1  0     0  0
 12  8  2  0     0  0
 13 11  1  0     0  0
 14 13  2  0     0  0
 15 19  1  0     0  0
 16  7  1  0     0  0
 17 12  1  0     0  0
 18 10  2  0     0  0
 19 21  2  0     0  0
 20  8  1  0     0  0
 21 13  1  0     0  0
 22 20  1  0     0  0
 23  4  1  0     0  0
 24 16  2  0     0  0
 25 16  1  0     0  0
 26 15  1  0     0  0
 27 21  1  0     0  0
 28 25  1  0     0  0
 29 23  1  0     0  0
 30 23  1  0     0  0
 31 28  1  0     0  0
  2  3  1  0     0  0
 22 17  2  0     0  0
  9 18  1  0     0  0
 15  7  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.11350927482752

><pIC50 value against TTDC00024>
7.26760624017703

$$$$

  SciTegic01161211233D

 39 43  0  0  0  0            999 V2000
    2.9410   -2.9380    0.0000 C   0  0
    2.9397   -3.7607    0.0000 C   0  0
    3.6588   -4.1756    0.0000 C   0  0
    3.6567   -2.5276    0.0000 C   0  0
    4.3674   -2.9341    0.0000 C   0  0
    4.3677   -3.7608    0.0000 C   0  0
    5.1549   -4.0157    0.0000 N   0  0
    5.6380   -3.3560    0.0000 C   0  0
    5.1545   -2.6832    0.0000 C   0  0
    6.4626   -3.3602    0.0000 O   0  0
    5.4119   -1.8931    0.0000 C   0  0
    4.8552   -1.2798    0.0000 C   0  0
    5.1087   -0.4948    0.0000 C   0  0
    4.5529    0.1137    0.0000 C   0  0
    3.7514   -0.0628    0.0000 C   0  0
    3.4953   -0.8446    0.0000 C   0  0
    4.0484   -1.4585    0.0000 C   0  0
    6.2125   -1.7209    0.0000 N   0  0
    6.4699   -0.9308    0.0000 C   0  0
    7.2650   -0.7607    0.0000 C   0  0
    7.5226    0.0284    0.0000 C   0  0
    6.9701    0.6382    0.0000 C   0  0
    6.1611    0.4577    0.0000 C   0  0
    5.9122   -0.3223    0.0000 C   0  0
    2.2214   -4.1846    0.0000 C   0  0
    1.4980   -3.7704    0.0000 O   0  0
    2.2217   -5.0092    0.0000 O   0  0
    0.7856   -4.1895    0.0000 C   0  0
    7.2192    1.4225    0.0000 N   0  0
    8.0229    1.5989    0.0000 C   0  0
    8.2721    2.3831    0.0000 C   0  0
    8.5776    0.9910    0.0000 O   0  0
    9.0758    2.5594    0.0000 N   0  0
    9.6324    1.9460    0.0000 C   0  0
   10.4330    2.1197    0.0000 C   0  0
   10.6863    2.9029    0.0000 N   0  0
   10.1324    3.5129    0.0000 C   0  0
    9.3254    3.3395    0.0000 C   0  0
   11.4910    3.0764    0.0000 C   0  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
  8 10  2  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
  9 11  2  0
 23 24  2  0
 24 19  1  0
  2 25  1  0
 11 12  1  0
 25 26  1  0
  2  3  1  0
 25 27  2  0
 12 13  2  0
 26 28  1  0
  3  6  2  0
 22 29  1  0
 13 14  1  0
 29 30  1  0
  1  2  2  0
 30 31  1  0
 14 15  2  0
 30 32  2  0
  5  4  2  0
 31 33  1  0
 33 34  1  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
 17 12  1  0
  7  8  1  0
 33 38  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 11 18  1  0
 36 39  1  0
M  END

><pIC50 value against TTDS00008>
7.08092190762393

><pIC50 value against TTDC00024>
6.65955588515988

$$$$

  SciTegic01181116592D

 39 44  0  0  0  0            999 V2000
    1.5132  -21.8546    0.0000 N   0  0
    0.6927  -21.7683    0.0000 N   0  0
    0.3571  -22.5220    0.0000 C   0  0
    1.6846  -22.6615    0.0000 C   0  0
    0.9702  -23.0740    0.0000 C   0  0
    1.1417  -23.8810    0.0000 S   0  0
    1.9621  -23.9672    0.0000 C   0  0
    2.2978  -23.2136    0.0000 C   0  0
    2.3747  -24.6817    0.0000 C   0  0
    1.9621  -25.3962    0.0000 O   0  0
    3.1996  -24.6817    0.0000 N   0  0
    3.6121  -25.3962    0.0000 C   0  0  1  0  0  0
   -0.4498  -22.6934    0.0000 N   0  0
   -0.6634  -23.4903    0.0000 C   0  0
   -1.4603  -23.7039    0.0000 C   0  0
   -0.0800  -24.0737    0.0000 O   0  0
   -2.0436  -23.1205    0.0000 C   0  0
   -2.8404  -23.3340    0.0000 C   0  0
   -3.0540  -24.1309    0.0000 C   0  0
   -2.4706  -24.7142    0.0000 C   0  0
   -1.6738  -24.5008    0.0000 C   0  0
   -3.8509  -24.3444    0.0000 N   0  0
   -4.4342  -23.7611    0.0000 C   0  0
   -5.2311  -23.9745    0.0000 C   0  0
   -5.4447  -24.7714    0.0000 O   0  0
   -4.8613  -25.3548    0.0000 C   0  0
   -4.0644  -25.1413    0.0000 C   0  0
    3.1996  -26.1106    0.0000 C   0  0
    4.4370  -25.3962    0.0000 C   0  0
    3.6121  -26.8251    0.0000 C   0  0
    3.1996  -27.5396    0.0000 C   0  0
    2.3746  -27.5396    0.0000 C   0  0
    1.9621  -26.8251    0.0000 C   0  0
    2.3746  -26.1106    0.0000 C   0  0
    4.8506  -24.6799    0.0000 N   0  0
    5.6719  -24.5921    0.0000 C   0  0
    5.8439  -23.7831    0.0000 C   0  0
    5.1276  -23.3695    0.0000 C   0  0
    4.5130  -23.9230    0.0000 C   0  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  9 10  2  0
  9 11  1  0
  7  9  1  0
 11 12  1  0
  3 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 22 23  1  0
 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 19 22  1  0
 12 28  1  0
 12 29  1  6
 28 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 28  1  0
 29 35  1  0
 35 36  1  0
  4  1  1  0
  1  2  1  0
  2  3  2  0
  3  5  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 35  1  0
M  END

><pIC50 value against TTDS00008>
6.79048498545737

><pIC50 value against TTDC00024>
7.85387196432176

$$$$

          11280715472D 1   1.00000     0.00000     0

 38 41  0     0  0            999 V2000
    3.1167   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3500   -1.8542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3875   -1.3792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6042   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3125   -2.3500    0.0000 S   0  0  3  0  0  0           0  0  0
    1.8042   -1.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0167   -0.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8042   -0.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2375    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -0.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1000   -1.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0917    0.6875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8042    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375    1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -3.0625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7333   -1.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7542   -2.5667    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.0708   -1.1417    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3500    0.4875    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9542   -0.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6667    1.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9542    2.3333    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0917    2.3375    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.9583   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3792    0.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9042    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0917    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  0     0  0
  3 11  1  0     0  0
  4  3  1  0     0  0
  5  9  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  1  2  0     0  0
 10  4  1  0     0  0
 11  7  1  0     0  0
 12 13  1  0     0  0
 13  7  2  0     0  0
 14 19  1  0     0  0
 15  8  2  0     0  0
 16  5  1  0     0  0
 17  8  1  0     0  0
 18 17  1  0     0  0
 19 18  2  0     0  0
 20 23  1  0     0  0
 21 14  1  0     0  0
 22 16  2  0     0  0
 23 24  2  0     0  0
 24 18  1  0     0  0
 25 10  2  0     0  0
 26 10  2  0     0  0
 27  4  1  0     0  0
 28  4  1  0     0  0
 29  6  1  0     0  0
 30 21  2  0     0  0
 31 21  1  0     0  0
 32 20  1  0     0  0
 33 24  1  0     0  0
 34 10  1  0     0  0
 35 31  1  0     0  0
 36 29  1  0     0  0
 37 29  1  0     0  0
 38 35  1  0     0  0
  2  5  1  0     0  0
  3 12  2  0     0  0
 15 22  1  0     0  0
 20 14  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.56863623584101

><pIC50 value against TTDC00024>
6.88605664769316

$$$$

  SciTegic01061111512D

 40 44  0  0  0  0            999 V2000
   14.9378  -23.4569    0.0000 C   0  0
    9.9456  -27.1902    0.0000 N   0  0
   10.6620  -26.7769    0.0000 C   0  0
   10.6591  -25.9463    0.0000 N   0  0
    9.9438  -25.5372    0.0000 C   0  0
    9.9413  -24.7122    0.0000 O   0  0
   10.6545  -24.2976    0.0000 C   0  0
    9.2307  -26.7773    0.0000 C   0  0
    9.2274  -25.9484    0.0000 C   0  0
    8.4380  -25.6955    0.0000 N   0  0
    7.9534  -26.3681    0.0000 C   0  0
    8.4435  -27.0366    0.0000 C   0  0
    8.1799  -24.9119    0.0000 C   0  0
   11.3681  -24.7103    0.0000 C   0  0
   12.0808  -24.2964    0.0000 C   0  0
   12.0788  -23.4705    0.0000 C   0  0
   11.3581  -23.0603    0.0000 C   0  0
   10.6483  -23.4766    0.0000 C   0  0
   11.3527  -22.2353    0.0000 Cl  0  0
   12.7915  -23.0549    0.0000 N   0  0
   13.5078  -23.4643    0.0000 C   0  0
   14.2204  -23.0488    0.0000 N   0  0
   13.5113  -24.2893    0.0000 O   0  0
   14.9400  -24.2806    0.0000 C   0  0
   15.6565  -24.6886    0.0000 C   0  0
   16.3696  -24.2713    0.0000 C   0  0
   16.3617  -23.4418    0.0000 C   0  0
   15.6446  -23.0375    0.0000 C   0  0
   15.6614  -25.5136    0.0000 C   0  0
   14.9493  -25.9303    0.0000 F   0  0
   16.3783  -25.9219    0.0000 F   0  0
   15.6542  -26.3375    0.0000 F   0  0
   17.0720  -23.0222    0.0000 C   0  0
   17.7905  -23.4276    0.0000 N   0  0
   17.7934  -24.2507    0.0000 C   0  0
   18.5078  -24.6561    0.0000 C   0  0
   19.2206  -24.2400    0.0000 N   0  0
   19.2144  -23.4141    0.0000 C   0  0
   18.4954  -23.0042    0.0000 C   0  0
   19.9376  -24.6481    0.0000 C   0  0
  5  9  1  0
 16 20  1  0
  2  3  2  0
 20 21  1  0
  9 10  1  0
 21 22  1  0
 10 11  1  0
 21 23  2  0
 22  1  1  0
 11 12  2  0
  1 24  2  0
 12  8  1  0
 24 25  1  0
  5  6  1  0
 25 26  2  0
 10 13  1  0
 26 27  1  0
  8  2  1  0
 27 28  2  0
 28  1  1  0
  7 14  2  0
 25 29  1  0
  6  7  1  0
 29 30  1  0
 14 15  1  0
 29 31  1  0
  8  9  2  0
 29 32  1  0
 15 16  2  0
 27 33  1  0
  3  4  1  0
 33 34  1  0
 34 35  1  0
 16 17  1  0
 17 18  2  0
 18  7  1  0
  4  5  2  0
 34 39  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 17 19  1  0
 37 40  1  0
M  END

><pIC50 value against TTDS00008>
7.95860731484177

><pIC50 value against TTDC00024>
6.4089353929735

$$$$

  CDK    9/16/09,9:56

 30 34  0  0  0  0  0  0  0  0999 V2000
    9.9944  -10.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9932  -11.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7081  -11.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7063  -10.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4216  -10.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4251  -11.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1442  -11.8199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8646  -11.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8612  -10.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1374  -10.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5802  -11.8132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5692  -10.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3239  -10.4900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6530   -9.3361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4593   -9.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8716   -9.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6928   -9.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1027   -9.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6853   -8.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8655   -8.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1329   -9.3287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0934   -7.7288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9152   -7.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3231   -7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9097   -6.3003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0837   -6.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6712   -7.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3204   -5.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7038   -9.3414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4170   -8.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 12  2  0  0  0  0 
  9 12  1  0  0  0  0 
  1  2  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 21  1  0  0  0  0 
  9 10  2  0  0  0  0 
 19 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  1  0  0  0  0 
  8 11  2  0  0  0  0 
 12 13  1  0  0  0  0 
  2  3  1  0  0  0  0 
 22 27  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  3  6  2  0  0  0  0 
 25 28  1  0  0  0  0 
 13 16  1  0  0  0  0 
  4 29  1  0  0  0  0 
 15 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.27572413039921

><pIC50 value against TTDC00024>
7.82390874094432

$$$$

          11280715122D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    3.1542   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792   -2.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0375   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -2.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7667   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167    0.8458    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2500   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625    1.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3  2  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
 10 11  1  0     0  0
 11  2  1  0     0  0
 12 10  2  0     0  0
 13  4  1  0     0  0
 14 18  2  0     0  0
 15 11  2  0     0  0
 16 21  1  0     0  0
 17  3  2  0     0  0
 18 15  1  0     0  0
 19 16  2  0     0  0
 20 14  1  0     0  0
 21 13  1  0     0  0
 22 16  1  0     0  0
 23  8  1  0     0  0
 24  9  1  0     0  0
 25 20  1  0     0  0
 26 20  2  0     0  0
 27 23  1  0     0  0
 28 24  1  0     0  0
 29 26  1  0     0  0
 30 25  2  0     0  0
 31 29  2  0     0  0
  9  8  2  0     0  0
 27 28  1  0     0  0
  7 10  1  0     0  0
 14 12  1  0     0  0
 31 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.30102999566398

><pIC50 value against TTDC00024>
5.89619627904404

$$$$

          11280715462D 1   1.00000     0.00000     0

 39 41  0     0  0            999 V2000
    2.0000    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -0.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2792   -0.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0000    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583    0.9125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8583    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -1.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7167    2.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -1.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1417    2.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292    2.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -1.1625    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.5833   -0.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5625   -4.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4292    3.3958    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8667    0.9083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8667   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5625   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5625   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5750   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    3.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8625   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8625   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  7  2  0     0  0
 11 16  1  0     0  0
 12 10  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15  6  2  0     0  0
 16  9  2  0     0  0
 17  5  2  0     0  0
 18 20  2  0     0  0
 19 14  2  0     0  0
 20 15  1  0     0  0
 21 13  1  0     0  0
 22 12  1  0     0  0
 23 31  1  0     0  0
 24 19  1  0     0  0
 25 20  1  0     0  0
 26 21  1  0     0  0
 27 21  1  0     0  0
 28 21  1  0     0  0
 29 23  1  0     0  0
 30 23  1  0     0  0
 31 35  1  0     0  0
 32 22  1  0     0  0
 33 25  1  0     0  0
 34 24  1  0     0  0
 35 37  1  0     0  0
 36 32  1  0     0  0
 37 36  1  0     0  0
 38 29  1  0     0  0
 39 30  1  0     0  0
  9  7  1  0     0  0
 19 18  1  0     0  0
 11 12  2  0     0  0
M  END

><pIC50 value against TTDS00008>
8.39794000867204

><pIC50 value against TTDC00024>
8.69897000433602

$$$$

  CDK    9/16/09,9:56

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.3735  -23.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7348  -25.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7359  -26.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0211  -26.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0229  -24.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075  -25.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3041  -26.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849  -26.5032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8645  -26.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680  -25.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5918  -24.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1489  -26.4966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1599  -24.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5948  -25.1733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762  -24.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7302  -23.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1425  -24.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9637  -24.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9562  -23.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1364  -23.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963  -24.0121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642  -22.4121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860  -22.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5939  -21.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1805  -20.9836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545  -20.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9420  -21.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5912  -20.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4423  -24.8501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4390  -24.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1582  -25.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 13  2  0  0  0  0 
 10 13  1  0  0  0  0 
  2  3  2  0  0  0  0 
  6  5  2  0  0  0  0 
 16 17  2  0  0  0  0 
  5  2  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18  1  2  0  0  0  0 
  6 11  1  0  0  0  0 
  1 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 16  1  0  0  0  0 
  8  9  1  0  0  0  0 
 11 21  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 10 11  2  0  0  0  0 
  6  7  1  0  0  0  0 
  9 12  2  0  0  0  0 
 13 14  1  0  0  0  0 
 22 27  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  3  4  1  0  0  0  0 
 25 28  1  0  0  0  0 
  4  7  2  0  0  0  0 
  2 29  1  0  0  0  0 
 14 17  1  0  0  0  0 
 29 30  1  0  0  0  0 
 16 15  1  0  0  0  0 
 29 31  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.79588001734407

><pIC50 value against TTDC00024>
7.08092190762393

$$$$

          11280715122D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    3.1542   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8042   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -2.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1000   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -2.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2875   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7667   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167    0.8458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5542    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500   -1.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6625    1.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3  2  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  4  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11  7  1  0     0  0
 12  7  2  0     0  0
 13 12  1  0     0  0
 14 13  1  0     0  0
 15  4  1  0     0  0
 16 22  1  0     0  0
 17  3  2  0     0  0
 18 11  2  0     0  0
 19 14  2  0     0  0
 20 13  2  0     0  0
 21 16  2  0     0  0
 22 15  1  0     0  0
 23 14  1  0     0  0
 24 16  1  0     0  0
 25  8  1  0     0  0
 26 10  1  0     0  0
 27 25  1  0     0  0
 28 26  1  0     0  0
 10  8  2  0     0  0
 27 28  1  0     0  0
  9 11  1  0     0  0
 20 18  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.39794000867204

><pIC50 value against TTDC00024>
6.65757731917779

$$$$

          11280715462D 1   1.00000     0.00000     0

 36 38  0     0  0            999 V2000
    0.8292   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125   -2.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5500   -2.0792    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0333   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -0.8375    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5417   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3125   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7500   -2.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5417   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0333   -0.8375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1125   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4708   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -3.3250    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3125   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -3.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9750    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4750   -0.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9750   -2.9125    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.7458   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -0.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2542    1.6458    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0333   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1833   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -4.5625    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0333   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  8  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  5  2  0     0  0
  9  4  1  0     0  0
 10  6  1  0     0  0
 11 13  1  0     0  0
 12 16  1  0     0  0
 13  6  1  0     0  0
 14  9  1  0     0  0
 15  7  1  0     0  0
 16 11  2  0     0  0
 17 10  1  0     0  0
 18 10  2  0     0  0
 19  7  2  0     0  0
 20 22  2  0     0  0
 21 17  2  0     0  0
 22 18  1  0     0  0
 23 14  2  0     0  0
 24 15  1  0     0  0
 25  9  1  0     0  0
 26 22  1  0     0  0
 27 21  1  0     0  0
 28 25  1  0     0  0
 29 14  1  0     0  0
 30 31  1  0     0  0
 31 28  1  0     0  0
 32 24  1  0     0  0
 33 24  1  0     0  0
 34 24  1  0     0  0
 35 27  1  0     0  0
 36 26  1  0     0  0
  5 11  1  0     0  0
 21 20  1  0     0  0
  4 12  2  0     0  0
M  END

><pIC50 value against TTDS00008>
5.18045606445813

><pIC50 value against TTDC00024>
5.10237290870956

$$$$

          11280715462D 1   1.00000     0.00000     0

 41 44  0     0  0            999 V2000
    0.2917   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -1.7125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4208   -1.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2917   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5625   -0.4667    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5625   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7417    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000   -2.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1417    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -2.5417    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.2833   -1.7125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1917    2.2583    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0917    0.1333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4250   -5.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1375   -5.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1542   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2833   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042    2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4250   -6.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5708   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5708   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -5.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875   -7.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -6.6667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  7  2  0     0  0
 11 16  1  0     0  0
 12 10  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15  6  2  0     0  0
 16  9  2  0     0  0
 17  5  2  0     0  0
 18 20  2  0     0  0
 19 14  2  0     0  0
 20 15  1  0     0  0
 21 13  1  0     0  0
 22 12  1  0     0  0
 23 19  1  0     0  0
 24 20  1  0     0  0
 25 26  1  0     0  0
 26 31  1  0     0  0
 27 21  1  0     0  0
 28 21  1  0     0  0
 29 21  1  0     0  0
 30 22  1  0     0  0
 31 37  1  0     0  0
 32 24  1  0     0  0
 33 23  1  0     0  0
 34 25  1  0     0  0
 35 25  2  0     0  0
 36 30  1  0     0  0
 37 38  1  0     0  0
 38 36  1  0     0  0
 39 34  2  0     0  0
 40 35  1  0     0  0
 41 40  2  0     0  0
  9  7  1  0     0  0
 18 19  1  0     0  0
 11 12  2  0     0  0
 39 41  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.01772876696043

><pIC50 value against TTDC00024>
6.48148606012211

$$$$

          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
   -0.3000   -2.3000    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
    1.0042   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -2.9667    0.0000 N   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
    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
   -1.5750   -1.8875    0.0000 O   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  1  1  0     0  0
  6  2  1  0     0  0
  7  1  2  0     0  0
  8  5  1  0     0  0
  9 15  1  0     0  0
 10  5  2  0     0  0
 11  6  2  0     0  0
 12  3  1  0     0  0
 13  6  1  0     0  0
 14 13  1  0     0  0
 15 14  2  0     0  0
 16 21  1  0     0  0
 17  9  1  0     0  0
 18  8  2  0     0  0
 19 10  1  0     0  0
 20 12  2  0     0  0
 21 22  2  0     0  0
 22 14  1  0     0  0
 23  4  1  0     0  0
 24 17  2  0     0  0
 25 17  1  0     0  0
 26 16  1  0     0  0
 27 22  1  0     0  0
 28 25  1  0     0  0
 29 18  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
 18 19  1  0     0  0
 11 20  1  0     0  0
 16  9  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.95860731484177

><pIC50 value against TTDC00024>
6.85387196432176

$$$$

          11280715462D 1   1.00000     0.00000     0

 39 42  0     0  0            999 V2000
   -0.6333   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -1.3792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3458   -1.3667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6333   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0875    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7708   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4875   -0.1375    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4875   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -2.6167    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7833   -3.8542    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.3458   -4.6875    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0875    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7708    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6250   -2.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5167    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -2.2042    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.2083   -1.3792    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0708   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7833   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0625   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000    2.3458    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2375   -0.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4958   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4958   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2083   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125    2.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  7  2  0     0  0
 11 18  1  0     0  0
 12 10  1  0     0  0
 13  5  1  0     0  0
 14 31  1  0     0  0
 15 26  1  0     0  0
 16  6  1  0     0  0
 17  6  2  0     0  0
 18  9  2  0     0  0
 19  5  2  0     0  0
 20 22  2  0     0  0
 21 16  2  0     0  0
 22 17  1  0     0  0
 23 13  1  0     0  0
 24 12  1  0     0  0
 25 27  1  0     0  0
 26 28  1  0     0  0
 27 14  1  0     0  0
 28 14  1  0     0  0
 29 21  1  0     0  0
 30 22  1  0     0  0
 31 32  1  0     0  0
 32 34  1  0     0  0
 33 15  1  0     0  0
 34 24  1  0     0  0
 35 23  1  0     0  0
 36 23  1  0     0  0
 37 23  1  0     0  0
 38 29  1  0     0  0
 39 30  1  0     0  0
  9  7  1  0     0  0
 20 21  1  0     0  0
 11 12  2  0     0  0
 25 15  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.30102999566398

><pIC50 value against TTDC00024>
9

$$$$

          11280715502D 1   1.00000     0.00000     0

 36 41  0     0  0            999 V2000
   -0.0858  -26.7170    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4001  -26.0494    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0876  -25.3861    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8711  -25.6426    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8674  -26.4676    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2467  -24.6302    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0645  -24.5418    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5521  -25.2050    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3741  -25.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8618  -25.7840    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5275  -26.5399    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7056  -26.6284    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2179  -25.9610    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5906  -25.2332    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5796  -26.8832    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2991  -26.4697    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0090  -26.8854    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7267  -26.4761    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7304  -25.6511    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0163  -25.2354    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2986  -25.6447    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5906  -24.4082    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5796  -27.7082    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2410  -23.9628    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0932  -23.2110    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0588  -24.0512    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5465  -23.3838    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3987  -23.7859    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9121  -23.1197    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2457  -22.3651    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7591  -21.7011    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0933  -20.9489    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6104  -20.2866    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2088  -20.3718    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5428  -21.1254    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0576  -21.7937    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
  8 13  1  0     0  0
  2 13  2  0     0  0
  3  6  2  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 20 21  1  0     0  0
 14 21  1  0     0  0
 16 21  2  0     0  0
  4 14  1  0     0  0
  5 15  1  0     0  0
 14 22  2  0     0  0
 15 23  2  0     0  0
  6 24  1  0     0  0
 24 25  2  0     0  0
 24 26  1  0     0  0
 26 27  1  0     0  0
  7 28  1  0     0  0
 28 29  1  0     0  0
  1  2  1  0     0  0
 29 30  1  0     0  0
  2  3  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  1  5  1  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
 31 36  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.33724216831843

><pIC50 value against TTDC00024>
5.14874165128093

$$$$

          11280715322D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    6.0167   -7.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -7.7292    0.0000 S   0  0  3  0  0  0           0  0  0
    6.5042   -8.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -7.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -8.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0250   -9.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6875   -7.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4042   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -8.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -7.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2250   -6.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4000   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -8.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5000   -7.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0625   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -8.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3750   -7.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5167   -9.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -5.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8667   -4.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5125   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8000   -3.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9792   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  1  2  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9  4  2  0     0  0
 10  6  1  0     0  0
 11 12  1  0     0  0
 12  6  2  0     0  0
 13  9  1  0     0  0
 14  8  1  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17 24  1  0     0  0
 18  3  2  0     0  0
 19  2  1  0     0  0
 20 10  2  0     0  0
 21 11  2  0     0  0
 22 13  1  0     0  0
 23 17  2  0     0  0
 24 22  1  0     0  0
 25 17  1  0     0  0
 26  9  1  0     0  0
 10  7  1  0     0  0
 21 20  1  0     0  0
 14 13  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.03621217265444

><pIC50 value against TTDC00024>
6.33724216831843

$$$$

          11280715002D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    2.7375   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2500   -0.8875    0.0000 S   0  0  3  0  0  0           0  0  0
    2.1625   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8875    0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750   -2.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0625   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5375   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292    1.3833    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9333   -0.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5625   -1.6542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9708   -0.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9875   -1.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1750   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5375   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    1.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167    2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000    2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6875   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  6  2  0     0  0
  4 13  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  5  1  0     0  0
 11  7  1  0     0  0
 12  9  1  0     0  0
 13 14  1  0     0  0
 14  9  2  0     0  0
 15  2  1  0     0  0
 16 15  1  0     0  0
 17  4  2  0     0  0
 18  4  2  0     0  0
 19  4  1  0     0  0
 20  5  2  0     0  0
 21 12  2  0     0  0
 22 13  2  0     0  0
 23 28  1  0     0  0
 24  8  1  0     0  0
 25 11  1  0     0  0
 26 16  1  0     0  0
 27 16  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
 30 19  1  0     0  0
 31 24  1  0     0  0
 32 25  1  0     0  0
 11  8  2  0     0  0
 31 32  1  0     0  0
 10 12  1  0     0  0
 23 29  1  0     0  0
 21 22  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.22184874961636

><pIC50 value against TTDC00024>
6.69897000433602

$$$$

  CDK    9/16/09,9:56

 38 43  0  0  0  0  0  0  0  0999 V2000
    9.7069   -1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7057   -2.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4206   -2.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4188   -0.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1341   -1.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1376   -2.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8567   -2.6282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5771   -2.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5737   -1.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8499   -0.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2927   -2.6216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2817   -0.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0364   -1.2983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3655   -0.1444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1718    0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5841   -0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4053   -0.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8152    0.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3978    0.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5780    0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8454   -0.1371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8059    1.4629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6277    1.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0356    2.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6222    2.8914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7962    2.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3837    2.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0329    3.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9923   -0.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780   -1.3878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9921   -0.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5634   -0.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8490   -1.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -0.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4211   -1.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4208   -2.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1404   -2.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8514   -2.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 21  1  0  0  0  0 
  9 10  2  0  0  0  0 
 19 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  1  0  0  0  0 
  8 11  2  0  0  0  0 
 12 13  1  0  0  0  0 
  2  3  1  0  0  0  0 
 22 27  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  3  6  2  0  0  0  0 
 25 28  1  0  0  0  0 
 13 16  1  0  0  0  0 
  1 29  1  0  0  0  0 
 15 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
 14 12  2  0  0  0  0 
 29 31  2  0  0  0  0 
  9 12  1  0  0  0  0 
 30 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
  5  4  2  0  0  0  0 
 33 34  2  0  0  0  0 
 15 16  2  0  0  0  0 
 34 35  1  0  0  0  0 
  4  1  1  0  0  0  0 
 35 36  2  0  0  0  0 
 16 17  1  0  0  0  0 
 36 37  1  0  0  0  0 
  5 10  1  0  0  0  0 
 37 38  2  0  0  0  0 
 38 33  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.30102999566398

><pIC50 value against TTDC00024>
8

$$$$

          11280714502D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    6.4792  -16.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000  -16.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125  -15.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917  -16.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4792  -17.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625  -16.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292  -16.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5000  -15.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167  -16.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9625  -17.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417  -17.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417  -16.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167  -14.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417  -15.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042  -17.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5250  -17.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417  -15.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250  -17.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3625  -19.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9750  -14.8292    0.0000 F   0  0  0  0  0  0           0  0  0
    8.0292  -16.6167    0.0000 F   0  0  0  0  0  0           0  0  0
    9.0625  -14.8042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.9250  -18.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250  -16.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4042  -18.7292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3667  -18.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792  -19.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042  -16.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875  -18.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042  -19.3292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  2  2  0     0  0
 10  5  2  0     0  0
 11 12  2  0     0  0
 12  6  1  0     0  0
 13  8  2  0     0  0
 14  7  1  0     0  0
 15  5  1  0     0  0
 16 15  2  0     0  0
 17 13  1  0     0  0
 18 11  1  0     0  0
 19 27  1  0     0  0
 20  8  1  0     0  0
 21  7  1  0     0  0
 22 17  1  0     0  0
 23 18  1  0     0  0
 24 12  1  0     0  0
 25 23  1  0     0  0
 26 29  1  0     0  0
 27 30  1  0     0  0
 28 24  1  0     0  0
 29 25  1  0     0  0
 30 25  1  0     0  0
 11 10  1  0     0  0
 16  9  1  0     0  0
 14 17  2  0     0  0
 26 19  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.39794000867204

><pIC50 value against TTDC00024>
5.60205999132796

$$$$

          11280715322D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    7.9417   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -7.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -8.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -7.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1000   -6.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000   -9.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2792   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -8.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2750   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -8.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -9.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6417   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -9.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9375   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -8.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6792   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667  -10.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7417   -4.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3875   -4.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6750   -3.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8542   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0292   -7.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792  -10.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2500   -8.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542  -10.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792  -11.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -9.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375  -10.1417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  8  1  0     0  0
  7  3  1  0     0  0
  8  1  2  0     0  0
  9 11  1  0     0  0
 10  5  1  0     0  0
 11  2  1  0     0  0
 12 19  2  0     0  0
 13  9  2  0     0  0
 14  6  1  0     0  0
 15 12  1  0     0  0
 16 11  2  0     0  0
 17 22  1  0     0  0
 18  3  2  0     0  0
 19 16  1  0     0  0
 20 15  1  0     0  0
 21 17  2  0     0  0
 22 14  1  0     0  0
 23 17  1  0     0  0
 24  8  1  0     0  0
 25 10  1  0     0  0
 26 20  1  0     0  0
 27 15  2  0     0  0
 28 20  2  0     0  0
 29 26  1  0     0  0
 30 27  1  0     0  0
 31 30  2  0     0  0
 10  6  2  0     0  0
  9  7  1  0     0  0
 12 13  1  0     0  0
 28 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.52287874528034

><pIC50 value against TTDC00024>
5.39794000867204

$$$$

  CDK    9/16/09,9:56

 20 23  0  0  0  0  0  0  0  0999 V2000
    1.8736   -3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8724   -4.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5872   -4.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5854   -2.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008   -3.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042   -4.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234   -4.4657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438   -4.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7404   -3.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0166   -2.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4594   -4.4591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4484   -2.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2031   -3.1358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.9819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3385   -1.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7508   -2.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5720   -2.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9818   -1.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5645   -1.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7447   -1.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5  6  1  0  0  0  0 
  8 11  2  0  0  0  0 
 12 13  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  6  2  0  0  0  0 
 13 16  1  0  0  0  0 
 15 14  1  0  0  0  0 
 14 12  2  0  0  0  0 
  9 12  1  0  0  0  0 
  1  2  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.34678748622466

><pIC50 value against TTDC00024>
6.4089353929735

$$$$

          11280715412D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    0.7542   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -0.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4667   -1.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1792   -0.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1792   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -1.5000    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2875    2.7708    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6750   -1.0875    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0375    2.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583    3.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    3.4458    0.0000 S   0  0  0  0  0  0           0  0  0
    1.4792    0.9750    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6750    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -1.4917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3875   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6750    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -1.0792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2625   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1000   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3875   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8125   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8125   -2.3167    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  6  2  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9  7  1  0     0  0
 10 15  1  0     0  0
 11 12  1  0     0  0
 12 10  1  0     0  0
 13  2  1  0     0  0
 14 19  1  0     0  0
 15 16  2  0     0  0
 16 13  1  0     0  0
 17  6  1  0     0  0
 18  9  1  0     0  0
 19 20  2  0     0  0
 20 16  1  0     0  0
 21 17  1  0     0  0
 22  9  1  0     0  0
 23  9  1  0     0  0
 24 18  2  0     0  0
 25 18  1  0     0  0
 26 24  1  0     0  0
 27 25  2  0     0  0
 28 27  1  0     0  0
  5  2  1  0     0  0
 28 26  2  0     0  0
 10 14  2  0     0  0
 11  8  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.39794000867204

><pIC50 value against TTDC00024>
5.74472749489669

$$$$

  CDK    9/16/09,9:56

 29 33  0  0  0  0  0  0  0  0999 V2000
    2.2819  -11.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2807  -12.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9956  -13.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938  -11.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7091  -11.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126  -12.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4317  -13.0365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1521  -12.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1487  -11.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4249  -11.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8677  -13.0299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8567  -11.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6114  -11.7066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405  -10.5527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7468  -10.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1591  -11.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9803  -11.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3902  -10.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9728   -9.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1530   -9.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4204  -10.5454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3809   -8.9455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2027   -8.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6106   -8.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1972   -7.5169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3712   -7.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9587   -8.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6079   -6.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9913  -10.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0  0  0  0 
 14 12  2  0  0  0  0 
  9 12  1  0  0  0  0 
  1  2  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 21  1  0  0  0  0 
  9 10  2  0  0  0  0 
 19 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  1  0  0  0  0 
  8 11  2  0  0  0  0 
 12 13  1  0  0  0  0 
  2  3  1  0  0  0  0 
 22 27  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  3  6  2  0  0  0  0 
 25 28  1  0  0  0  0 
 13 16  1  0  0  0  0 
  4 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.92081875395237

><pIC50 value against TTDC00024>
8.52287874528034

$$$$

          11280715462D 1   1.00000     0.00000     0

 36 38  0     0  0            999 V2000
   -0.1958   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -1.9875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9083   -1.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5250   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6208   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6208   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3333   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0500   -0.7417    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0500   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5250   -3.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5250    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3333   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -2.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1125   -4.1292    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.7708   -1.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2375   -1.5667    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.1958    0.9083    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.3458   -5.2875    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9542    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0583   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6250   -5.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3458   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7708   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0583   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0583   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0583   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6250   -6.5250    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  2  1  0     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  8  2  2  0     0  0
  9  7  1  0     0  0
 10  7  2  0     0  0
 11 12  2  0     0  0
 12 10  1  0     0  0
 13  6  1  0     0  0
 14  5  1  0     0  0
 15  5  2  0     0  0
 16  9  2  0     0  0
 17  6  2  0     0  0
 18 13  1  0     0  0
 19 12  1  0     0  0
 20 15  1  0     0  0
 21 14  1  0     0  0
 22 31  1  0     0  0
 23 24  2  0     0  0
 24 15  1  0     0  0
 25 14  2  0     0  0
 26 18  1  0     0  0
 27 18  1  0     0  0
 28 18  1  0     0  0
 29 22  1  0     0  0
 30 22  1  0     0  0
 31 33  1  0     0  0
 32 19  1  0     0  0
 33 34  1  0     0  0
 34 32  1  0     0  0
 35 29  1  0     0  0
 36 30  1  0     0  0
  8  9  1  0     0  0
 16 11  1  0     0  0
 25 23  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.60205999132796

><pIC50 value against TTDC00024>
8.15490195998574

$$$$

  SciTegic08171211332D

 34 38  0  0  0  0            999 V2000
   15.6269  -15.5441    0.0000 C   0  0
   15.2939  -16.2984    0.0000 O   0  0
   14.4741  -16.3872    0.0000 C   0  0
   14.1411  -17.1416    0.0000 C   0  0
   13.3214  -17.2304    0.0000 C   0  0
   12.8346  -16.5648    0.0000 C   0  0
   12.0148  -16.6536    0.0000 C   0  0
   11.5279  -15.9881    0.0000 C   0  0
   11.8609  -15.2337    0.0000 C   0  0
   12.6807  -15.1449    0.0000 C   0  0
   13.1675  -15.8105    0.0000 C   0  0
   13.9874  -15.7217    0.0000 C   0  0
   10.7082  -16.0769    0.0000 C   0  0
   10.2981  -16.7923    0.0000 C   0  0
    9.4911  -16.6234    0.0000 N   0  0
    9.4023  -15.8036    0.0000 C   0  0
    8.6869  -15.3936    0.0000 C   0  0
    7.9742  -15.8081    0.0000 C   0  0
    7.2587  -15.3982    0.0000 C   0  0
    7.2561  -14.5736    0.0000 C   0  0
    7.9688  -14.1590    0.0000 C   0  0
    8.6842  -14.5690    0.0000 C   0  0
    9.3971  -14.1545    0.0000 C   0  0
    6.5406  -14.1636    0.0000 S   0  3
    5.8279  -14.5781    0.0000 C   0  0
    6.5381  -13.3390    0.0000 O   0  5
   10.1545  -15.4658    0.0000 N   0  0
   10.3234  -14.6588    0.0000 C   0  0
   10.6359  -17.5445    0.0000 C   0  0
   11.4563  -17.6281    0.0000 C   0  0
   11.7940  -18.3803    0.0000 C   0  0
   11.3115  -19.0489    0.0000 N   0  0
   10.4912  -18.9653    0.0000 C   0  0
   10.1534  -18.2131    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  6 11  1  0
 11 12  2  0
  3 12  1  0
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 17 22  1  0
 22 23  1  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 16 27  1  0
 13 27  1  0
 27 28  1  0
 14 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 29 34  1  0
M  CHG  2  24   1  26  -1
M  END

><pIC50 value against TTDS00008>
5.82390874094432

><pIC50 value against TTDC00024>
5.01322826573375

$$$$

          11280714462D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    3.1500   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -1.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3292   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -3.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1417   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -2.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4417    1.1333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5708   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042    0.1833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2833   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167    1.2458    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9167    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958   -1.7375    0.0000 Br  0  0  0  0  0  0           0  0  0
    5.0542    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542    2.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167    1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  2  0     0  0
  3  8  2  0     0  0
  4  1  2  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10  3  1  0     0  0
 11 10  1  0     0  0
 12  1  1  0     0  0
 13 10  2  0     0  0
 14  5  2  0     0  0
 15 12  2  0     0  0
 16 11  2  0     0  0
 17 12  1  0     0  0
 18 13  1  0     0  0
 19  4  1  0     0  0
 20 25  1  0     0  0
 21  7  1  0     0  0
 22 18  2  0     0  0
 23 18  1  0     0  0
 24 17  1  0     0  0
 25 24  1  0     0  0
 26 20  1  0     0  0
 27 20  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
  2  6  1  0     0  0
 11  9  1  0     0  0
 22 16  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.49485002168009

><pIC50 value against TTDC00024>
6.13667713987954

$$$$

  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 TTDC00024>
6.05551732784983

$$$$

          11280715332D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    7.3292   -5.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -5.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5042   -5.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3292   -6.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -6.5250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8375   -5.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8125   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -5.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8125   -6.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4417   -3.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2875   -5.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -6.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -6.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -6.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3417   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9125   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8667   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3792   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -6.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -3.8417    0.0000 F   0  0  0  0  0  0           0  0  0
    5.7542   -6.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3917   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -5.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2417   -6.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -6.0000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  3  2  0     0  0
  5  1  1  0     0  0
  6 24  1  0     0  0
  7  2  1  0     0  0
  8  1  2  0     0  0
  9  2  2  0     0  0
 10  5  2  0     0  0
 11  7  1  0     0  0
 12 19  3  0     0  0
 13  8  1  0     0  0
 14 16  2  0     0  0
 15 13  2  0     0  0
 16  6  1  0     0  0
 17  5  1  0     0  0
 18 11  1  0     0  0
 19 23  1  0     0  0
 20 17  2  0     0  0
 21 18  2  0     0  0
 22 11  2  0     0  0
 23 27  2  0     0  0
 24 29  1  0     0  0
 25 18  1  0     0  0
 26 15  1  0     0  0
 27 22  1  0     0  0
 28 13  1  0     0  0
 29 26  1  0     0  0
 30 28  1  0     0  0
 15 10  1  0     0  0
  9 20  1  0     0  0
 23 21  1  0     0  0
 14  4  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.52287874528034

><pIC50 value against TTDC00024>
5.52287874528034

$$$$

  CDK    9/16/09,10:0

 33 36  0  0  0  0  0  0  0  0999 V2000
   13.0319    0.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0307   -0.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7456   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7438    0.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4591    0.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4640   -0.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2515   -0.6028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7334    0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2436    0.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5584    0.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4940    1.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2999    1.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9152    1.1540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6272    1.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4510    2.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6300    2.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2119    3.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3829    1.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9993    2.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8073    2.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3557    3.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1658    3.2772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0983    4.2313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3173    0.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3171    1.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6030    0.4705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8884    0.8829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1740    0.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4600    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7461    0.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7458   -0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4654   -0.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1764   -0.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0 
 16 12  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 14 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 15 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  1  0  0  0  0 
  8 10  2  0  0  0  0 
  5  6  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
  9 11  2  0  0  0  0 
  1 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 11 12  1  0  0  0  0 
 24 26  1  0  0  0  0 
 12 13  1  0  0  0  0 
 26 27  1  0  0  0  0 
  2  3  1  0  0  0  0 
 27 28  1  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  2  0  0  0  0 
  1  2  2  0  0  0  0 
 29 30  1  0  0  0  0 
  5  4  2  0  0  0  0 
 30 31  2  0  0  0  0 
 13 14  1  0  0  0  0 
 31 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
 32 33  2  0  0  0  0 
 33 28  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.15490195998574

><pIC50 value against TTDC00024>
7

$$$$

          11280715472D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    4.2750   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -3.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7542   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9542   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3917   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1750   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9667   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2542   -3.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2500   -1.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9625   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6875   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -1.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1042   -2.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8167   -1.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1042    0.2083    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2417    0.2125    0.0000 F   0  0  0  0  0  0           0  0  0
   10.5375   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0542   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2500   -1.0250    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  1  1  0     0  0
  6  2  1  0     0  0
  7  1  2  0     0  0
  8  5  1  0     0  0
  9  5  2  0     0  0
 10 17  1  0     0  0
 11  8  1  0     0  0
 12  9  1  0     0  0
 13  6  2  0     0  0
 14  3  1  0     0  0
 15  6  1  0     0  0
 16 15  1  0     0  0
 17 16  2  0     0  0
 18 22  1  0     0  0
 19 11  1  0     0  0
 20 10  1  0     0  0
 21 14  2  0     0  0
 22 23  2  0     0  0
 23 16  1  0     0  0
 24 19  1  0     0  0
 25 19  1  0     0  0
 26  4  1  0     0  0
 27 20  2  0     0  0
 28 20  1  0     0  0
 29 18  1  0     0  0
 30 23  1  0     0  0
 31 28  1  0     0  0
 32 26  1  0     0  0
 33 26  1  0     0  0
 34 31  1  0     0  0
  2  3  1  0     0  0
 11 12  2  0     0  0
 13 21  1  0     0  0
 24 25  1  0     0  0
 18 10  2  0     0  0
M  END

><pIC50 value against TTDS00008>
8.44369749923271

><pIC50 value against TTDC00024>
8.27572413039921

$$$$

          11280715332D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    6.4792   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -3.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1875   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -6.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5917   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8875   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3167   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3167   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1875   -6.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9042   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -2.1375    0.0000 F   0  0  0  0  0  0           0  0  0
   10.0167   -2.1167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.9125   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0375   -3.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3375   -4.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3375   -6.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1875   -5.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6250   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -6.2375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  5  2  0     0  0
  9 10  2  0     0  0
 10  2  1  0     0  0
 11  9  1  0     0  0
 12  7  1  0     0  0
 13  6  1  0     0  0
 14 13  2  0     0  0
 15  5  1  0     0  0
 16  4  2  0     0  0
 17 10  1  0     0  0
 18 11  1  0     0  0
 19 15  2  0     0  0
 20 12  1  0     0  0
 21 13  1  0     0  0
 22 14  1  0     0  0
 23 25  1  0     0  0
 24 22  1  0     0  0
 25 24  1  0     0  0
 26 21  1  0     0  0
 27 23  1  0     0  0
 14  8  1  0     0  0
 16 19  1  0     0  0
 12 11  2  0     0  0
M  END

><pIC50 value against TTDS00008>
8.69897000433602

><pIC50 value against TTDC00024>
5.85387196432176

$$$$

  SciTegic07061118172D

 36 40  0  0  0  0            999 V2000
   18.4849  -13.2712    0.0000 C   0  0
   18.4838  -14.0982    0.0000 C   0  0
   19.1983  -14.5110    0.0000 C   0  0
   19.9146  -14.0978    0.0000 C   0  0
   19.9118  -13.2675    0.0000 C   0  0
   19.1965  -12.8585    0.0000 C   0  0
   20.6295  -14.5090    0.0000 N   0  0
   19.1940  -12.0337    0.0000 N   0  0
   19.9091  -11.6199    0.0000 C   0  0
   19.9086  -10.7988    0.0000 C   0  0
   19.1948  -10.3846    0.0000 O   0  0
   18.4800  -10.7979    0.0000 C   0  0
   18.4789  -11.6253    0.0000 C   0  0
   17.7692  -14.5101    0.0000 N   0  0
   17.0527  -14.0943    0.0000 C   0  0
   16.3403  -14.5026    0.0000 C   0  0
   16.3354  -15.3277    0.0000 O   0  0
   17.0491  -15.7429    0.0000 C   0  0
   17.7678  -15.3328    0.0000 C   0  0
   21.3432  -14.0955    0.0000 C   0  0
   22.0546  -14.5072    0.0000 N   0  0
   22.7679  -14.0944    0.0000 C   0  0
   22.7670  -13.2688    0.0000 C   0  0
   22.0470  -12.8577    0.0000 C   0  0
   21.3369  -13.2729    0.0000 N   0  0
   22.0428  -12.0329    0.0000 N   0  0
   22.7550  -11.6169    0.0000 C   0  0
   24.1798  -10.7871    0.0000 C   0  0
   22.7497  -10.7962    0.0000 C   0  0
   23.4568  -10.3817    0.0000 C   0  0
   24.1836  -11.6127    0.0000 C   0  0
   23.4742  -12.0244    0.0000 C   0  0
   21.3265  -11.6242    0.0000 C   0  0
   23.4786  -12.8491    0.0000 C   0  0
   23.4490   -9.5571    0.0000 C   0  0
   24.1594   -9.1379    0.0000 O   0  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  4  5  1  0
  7 20  1  0
  2  3  1  0
 20 21  2  0
  5  6  2  0
 21 22  1  0
  6  1  1  0
 22 23  2  0
  8 13  1  0
 23 24  1  0
  9 10  1  0
 24 25  2  0
 25 20  1  0
 10 11  1  0
 24 26  1  0
 11 12  1  0
 26 27  1  0
 27 32  2  0
 12 13  1  0
 31 28  2  0
 28 30  1  0
 29 27  1  0
 29 30  2  0
  1  2  2  0
  2 14  1  0
 31 32  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
 26 33  1  0
  6  8  1  0
 32 34  1  0
  8  9  1  0
 30 35  1  0
 35 36  1  0
M  END

><pIC50 value against TTDS00008>
6.08724669632868

><pIC50 value against TTDC00024>
5.47625353318844

$$$$

  SciTegic07221113202D

 33 35  0  0  0  0            999 V2000
    8.9085   -7.8773    0.0000 C   0  0
    9.6245   -7.4590    0.0000 C   0  0
    8.9085   -8.7022    0.0000 C   0  0
    9.6131   -6.6341    0.0000 N   0  0
    8.1980   -7.4648    0.0000 C   0  0
   10.3350   -7.8601    0.0000 N   0  0
    8.1980   -9.1147    0.0000 C   0  0
   10.3292   -6.2102    0.0000 C   0  0
    7.4820   -7.8773    0.0000 C   0  0
    7.4820   -8.7022    0.0000 C   0  0
   10.3120   -5.3852    0.0000 C   0  0
    5.3336  -11.5838    0.0000 N   0  0
    9.6303   -9.1147    0.0000 N   0  0
    3.9072  -12.3974    0.0000 N   0  0
   11.0224   -4.9727    0.0000 C   0  0
   10.3464   -8.6965    0.0000 C   0  0
   11.0396   -6.6226    0.0000 C   0  0
   11.7443   -5.3794    0.0000 C   0  0
    3.9186  -11.5724    0.0000 C   0  0
    4.6232  -12.8213    0.0000 C   0  0
    4.6290  -11.1713    0.0000 C   0  0
    5.3451  -12.4088    0.0000 C   0  0
    9.5902   -4.9899    0.0000 F   0  0
   11.7443   -6.1930    0.0000 C   0  0
    6.7716   -9.1147    0.0000 O   0  0
    6.7716   -7.4648    0.0000 O   0  0
   12.4489   -4.9555    0.0000 Cl  0  0
    6.0555  -11.1771    0.0000 C   0  0
    6.0555  -10.3522    0.0000 C   0  0
    3.1853  -12.8098    0.0000 C   0  0
    6.7716   -9.9397    0.0000 C   0  0
    6.0555   -7.8773    0.0000 C   0  0
    2.2688   -8.6330    0.0000 Cl  0  0
  2  1  1  0
  3  1  1  0
  4  2  1  0
  5  1  2  0
  6  2  2  0
  7  3  2  0
  8  4  1  0
  9  5  1  0
 10  9  2  0
 11  8  1  0
 12 28  1  0
 13  3  1  0
 14 20  1  0
 15 11  2  0
 16 13  2  0
 17  8  2  0
 18 24  2  0
 19 21  1  0
 20 22  1  0
 21 12  1  0
 22 12  1  0
 23 11  1  0
 24 17  1  0
 25 10  1  0
 26  9  1  0
 27 18  1  0
 28 29  1  0
 29 31  1  0
 30 14  1  0
 31 25  1  0
 32 26  1  0
  7 10  1  0
 16  6  1  0
 18 15  1  0
 19 14  1  0
M  END

><pIC50 value against TTDS00008>
7.69897000433602

><pIC50 value against TTDC00024>
5.67778070526608

$$$$

  SciTegic01161211243D

 36 39  0  0  0  0            999 V2000
    2.9269   -2.4660    0.0000 C   0  0
    2.9258   -3.2889    0.0000 C   0  0
    3.6447   -3.7017    0.0000 C   0  0
    3.6429   -2.0534    0.0000 C   0  0
    4.3539   -2.4624    0.0000 C   0  0
    4.3541   -3.2890    0.0000 C   0  0
    5.1402   -3.5414    0.0000 N   0  0
    5.6200   -2.8816    0.0000 C   0  0
    5.1398   -2.2096    0.0000 C   0  0
    6.4448   -2.8855    0.0000 O   0  0
    5.3944   -1.4209    0.0000 C   0  0
    4.8381   -0.8082    0.0000 C   0  0
    5.0934   -0.0242    0.0000 C   0  0
    4.5378    0.5840    0.0000 C   0  0
    3.7343    0.4084    0.0000 C   0  0
    3.4810   -0.3726    0.0000 C   0  0
    4.0340   -0.9858    0.0000 C   0  0
    6.1969   -1.2492    0.0000 N   0  0
    6.4515   -0.4606    0.0000 C   0  0
    7.2491   -0.2867    0.0000 C   0  0
    7.5039    0.5012    0.0000 C   0  0
    6.9515    1.1107    0.0000 C   0  0
    6.1453    0.9313    0.0000 C   0  0
    5.8944    0.1479    0.0000 C   0  0
    7.2008    1.8997    0.0000 C   0  0
    6.7184    2.5800    0.0000 N   0  0
    7.0611    3.3364    0.0000 C   0  0
    6.5785    4.0093    0.0000 O   0  0
    5.9033    2.5030    0.0000 C   0  0
    2.2070   -3.7091    0.0000 C   0  0
    1.4847   -3.2961    0.0000 O   0  0
    2.2105   -4.5339    0.0000 O   0  0
    0.7731   -3.7127    0.0000 C   0  0
    7.8784    3.4146    0.0000 N   0  0
    8.2209    4.1662    0.0000 C   0  0
    8.3569    2.7429    0.0000 C   0  0
 17 12  1  0
  7  8  1  0
 11 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
  8 10  2  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
  9 11  2  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 11 12  1  0
 25 26  1  0
 26 27  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 26 29  1  0
 27 28  2  0
 13 14  1  0
  2 30  1  0
  1  2  2  0
 30 31  1  0
 14 15  2  0
 30 32  2  0
  5  4  2  0
 31 33  1  0
 15 16  1  0
 27 34  1  0
  6  7  1  0
 34 35  1  0
 16 17  2  0
 34 36  1  0
M  END

><pIC50 value against TTDS00008>
7.21467016498923

><pIC50 value against TTDC00024>
7.30102999566398

$$$$

          11280715002D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
   15.4417   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7792    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3792   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8667   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6375   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0542   -0.6792    0.0000 N   0  0  0  0  0  0           0  0  0
   16.5917    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4542   -0.9292    0.0000 S   0  0  3  0  0  0           0  0  0
   13.6000   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3792   -2.4250    0.0000 N   0  0  0  0  0  0           0  0  0
   16.7667   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6000   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8792   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1667   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3667    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5417    1.3375    0.0000 N   0  0  3  0  0  0           0  0  0
   11.7750   -0.1750    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1417   -1.7000    0.0000 O   0  0  0  0  0  0           0  0  0
   15.6917   -1.7542    0.0000 O   0  0  0  0  0  0           0  0  0
   12.8792   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1667   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8917    1.3458    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7417   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2000    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5417   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1292    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1292    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3000    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3042    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0167   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9792    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1542    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  5  2  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8 14  1  0     0  0
  9  3  1  0     0  0
 10  4  1  0     0  0
 11  6  1  0     0  0
 12  9  1  0     0  0
 13  9  2  0     0  0
 14 13  1  0     0  0
 15  2  1  0     0  0
 16 15  1  0     0  0
 17  8  2  0     0  0
 18  8  2  0     0  0
 19  4  2  0     0  0
 20 12  2  0     0  0
 21 14  2  0     0  0
 22 28  1  0     0  0
 23  8  1  0     0  0
 24  7  1  0     0  0
 25 11  1  0     0  0
 26 16  1  0     0  0
 27 16  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
 30 23  1  0     0  0
 31 24  1  0     0  0
 32 25  1  0     0  0
 11  7  2  0     0  0
 31 32  1  0     0  0
 10 12  1  0     0  0
 22 29  1  0     0  0
 21 20  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7

><pIC50 value against TTDC00024>
6.39794000867204

$$$$

          11280714462D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    3.1500   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -1.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3292   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -3.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1417   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -2.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4417    1.1333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5708   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042    0.1833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2833   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167    1.2458    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9167    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958   -1.7375    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0542    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542    2.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167    1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  2  0     0  0
  3  8  2  0     0  0
  4  1  2  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10  3  1  0     0  0
 11 10  1  0     0  0
 12  1  1  0     0  0
 13 10  2  0     0  0
 14  5  2  0     0  0
 15 12  2  0     0  0
 16 11  2  0     0  0
 17 12  1  0     0  0
 18 13  1  0     0  0
 19  4  1  0     0  0
 20 25  1  0     0  0
 21  7  1  0     0  0
 22 18  2  0     0  0
 23 18  1  0     0  0
 24 17  1  0     0  0
 25 24  1  0     0  0
 26 20  1  0     0  0
 27 20  1  0     0  0
  2  6  1  0     0  0
 11  9  1  0     0  0
 16 22  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.09691001300806

><pIC50 value against TTDC00024>
5.79588001734407

$$$$

  SciTegic10121214042D

 31 34  0  0  0  0            999 V2000
    3.0422  -19.4792    0.0000 C   0  0
    3.7526  -19.0609    0.0000 C   0  0
    3.0422  -20.3042    0.0000 C   0  0
    3.7469  -18.2359    0.0000 N   0  0
    2.3261  -19.0667    0.0000 C   0  0
    4.4687  -19.4620    0.0000 N   0  0
    2.3261  -20.7167    0.0000 C   0  0
    1.6156  -20.3042    0.0000 C   0  0
    4.4573  -17.8120    0.0000 C   0  0
    1.6156  -19.4792    0.0000 C   0  0
    4.4401  -16.9870    0.0000 C   0  0
    3.7526  -20.7167    0.0000 N   0  0
   -0.5328  -23.1859    0.0000 N   0  0
    5.1448  -16.5745    0.0000 C   0  0
    4.4745  -20.2984    0.0000 C   0  0
    0.8995  -20.7167    0.0000 O   0  0
    5.1734  -18.2245    0.0000 C   0  0
    0.1891  -22.7734    0.0000 C   0  0
    5.8667  -16.9812    0.0000 C   0  0
    0.1776  -21.9542    0.0000 C   0  0  2  0  0  0
    0.8995  -21.5417    0.0000 C   0  0
    3.7183  -16.5917    0.0000 F   0  0
    5.8781  -17.8062    0.0000 C   0  0
    0.8995  -19.0667    0.0000 O   0  0
    6.5886  -16.5573    0.0000 Cl  0  0
   -1.2489  -22.7620    0.0000 C   0  0
   -0.5442  -24.0109    0.0000 C   0  0
   -1.2489  -21.9370    0.0000 C   0  0
   -0.5270  -21.5359    0.0000 C   0  0
    0.1891  -19.4792    0.0000 C   0  0
    0.4624  -21.1799    0.0000 H   0  0
  2  1  1  0
  3  1  1  0
  4  2  1  0
  5  1  2  0
  6  2  2  0
  7  3  2  0
  8 10  2  0
  9  4  1  0
 10  5  1  0
 11  9  1  0
 12  3  1  0
 13 18  1  0
 14 11  2  0
 15 12  2  0
 16  8  1  0
 17  9  2  0
 18 20  1  0
 19 23  2  0
 20 21  1  1
 21 16  1  0
 22 11  1  0
 23 17  1  0
 24 10  1  0
 25 19  1  0
 26 28  1  0
 27 13  1  0
 28 29  1  0
 29 20  1  0
 30 24  1  0
  8  7  1  0
 15  6  1  0
 14 19  1  0
 13 26  1  0
 20 31  1  6
M  END

><pIC50 value against TTDS00008>
8.30102999566398

><pIC50 value against TTDC00024>
5.74472749489669

$$$$

          11280715472D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    4.2750   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -3.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7542   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1750   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9542   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3917   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9667   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2542   -3.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2500   -1.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9625   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -1.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1042   -2.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8917   -4.4250    0.0000 F   0  0  0  0  0  0           0  0  0
    0.6667   -3.7625    0.0000 F   0  0  0  0  0  0           0  0  0
    1.4542   -4.8417    0.0000 F   0  0  0  0  0  0           0  0  0
    9.8167   -1.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1042    0.2083    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2417    0.2125    0.0000 F   0  0  0  0  0  0           0  0  0
   10.5375   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7000   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2500   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  8  1  0     0  0
  4  1  1  0     0  0
  5  9  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  1  2  0     0  0
  9  6  1  0     0  0
 10 11  1  0     0  0
 11  6  2  0     0  0
 12 18  1  0     0  0
 13  5  1  0     0  0
 14  7  2  0     0  0
 15  3  1  0     0  0
 16  7  1  0     0  0
 17 16  1  0     0  0
 18 17  2  0     0  0
 19 22  1  0     0  0
 20 12  1  0     0  0
 21 15  2  0     0  0
 22 23  2  0     0  0
 23 17  1  0     0  0
 24  4  1  0     0  0
 25 20  2  0     0  0
 26 13  1  0     0  0
 27 13  1  0     0  0
 28 13  1  0     0  0
 29 20  1  0     0  0
 30 19  1  0     0  0
 31 23  1  0     0  0
 32 29  1  0     0  0
 33 24  1  0     0  0
 34 24  1  0     0  0
 35 32  1  0     0  0
  2  3  1  0     0  0
  5 10  2  0     0  0
 14 21  1  0     0  0
 19 12  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.45593195564972

><pIC50 value against TTDC00024>
7.48148606012211

$$$$

  SciTegic01061111512D

 31 34  0  0  0  0            999 V2000
   14.6848  -17.2438    0.0000 N   0  0
   15.1596  -16.5690    0.0000 N   0  0
   14.6591  -15.9080    0.0000 C   0  0
   13.8795  -16.1777    0.0000 C   0  0
   13.8945  -17.0066    0.0000 C   0  0
   14.9545  -18.0234    0.0000 C   0  0
    8.8872  -19.9110    0.0000 N   0  0
    9.6037  -19.4977    0.0000 C   0  0
    9.6008  -18.6672    0.0000 N   0  0
    8.8854  -18.2580    0.0000 C   0  0
    8.8830  -17.4330    0.0000 O   0  0
    9.5962  -17.0184    0.0000 C   0  0
    8.1724  -19.4982    0.0000 C   0  0
    8.1690  -18.6693    0.0000 C   0  0
    7.3797  -18.4163    0.0000 N   0  0
    6.8951  -19.0889    0.0000 C   0  0
    7.3851  -19.7574    0.0000 C   0  0
    7.1216  -17.6327    0.0000 C   0  0
   10.3098  -17.4312    0.0000 C   0  0
   11.0225  -17.0172    0.0000 C   0  0
   11.0205  -16.1913    0.0000 C   0  0
   10.2998  -15.7812    0.0000 C   0  0
    9.5900  -16.1975    0.0000 C   0  0
   10.2944  -14.9562    0.0000 Cl  0  0
   11.7332  -15.7758    0.0000 N   0  0
   12.4494  -16.1852    0.0000 C   0  0
   13.1621  -15.7696    0.0000 N   0  0
   12.4530  -17.0102    0.0000 O   0  0
   14.4142  -18.6468    0.0000 C   0  0
   15.7646  -18.1797    0.0000 C   0  0
   15.1667  -18.8167    0.0000 C   0  0
  7  8  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
  1  2  1  0
 15 18  1  0
  8  9  1  0
 12 19  2  0
  3  4  1  0
 19 20  1  0
  9 10  2  0
 20 21  2  0
 10 14  1  0
 21 22  1  0
  5  1  1  0
 22 23  2  0
 23 12  1  0
 10 11  1  0
 22 24  1  0
 21 25  1  0
 11 12  1  0
 25 26  1  0
 13 14  2  0
 26 27  1  0
  1  6  1  0
 26 28  2  0
 27  4  1  0
  4  5  2  0
  6 29  1  0
 13  7  1  0
  6 30  1  0
  2  3  2  0
  6 31  1  0
M  END

><pIC50 value against TTDS00008>
8.11918640771921

><pIC50 value against TTDC00024>
6.0268721464003

$$$$

  CDK    9/16/09,9:56

 27 31  0  0  0  0  0  0  0  0999 V2000
   -5.1848  -19.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1859  -20.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4711  -21.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4729  -19.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7575  -19.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7541  -20.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0349  -21.0490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3145  -20.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180  -19.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0418  -19.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5989  -21.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099  -19.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8552  -19.7191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5262  -18.5652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198  -18.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3075  -19.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5137  -19.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9235  -18.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062  -17.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3136  -17.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0463  -18.5579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9142  -16.9580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360  -16.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439  -16.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305  -15.5294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045  -15.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920  -16.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  2  0  0  0  0 
 13 16  1  0  0  0  0 
 15 14  1  0  0  0  0 
 14 12  2  0  0  0  0 
  9 12  1  0  0  0  0 
  1  2  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 21  1  0  0  0  0 
  9 10  2  0  0  0  0 
 19 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  1  0  0  0  0 
  8 11  2  0  0  0  0 
 12 13  1  0  0  0  0 
  2  3  1  0  0  0  0 
 22 27  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.24412514432751

><pIC50 value against TTDC00024>
7.67778070526608

$$$$

  CDK    9/16/09,9:56

 28 32  0  0  0  0  0  0  0  0999 V2000
   -5.3514  -21.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3526  -22.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6378  -22.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6396  -21.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9242  -21.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9208  -22.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2016  -22.9199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812  -22.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4846  -21.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2084  -21.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7656  -22.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7766  -21.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0219  -21.5900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6929  -20.4361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8865  -20.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742  -20.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3470  -20.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568  -20.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3395  -19.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4803  -19.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2130  -20.4287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6420  -20.4414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9288  -20.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3577  -20.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3602  -19.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6470  -18.7914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6494  -17.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9313  -19.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 16  1  0  0  0  0 
 15 14  1  0  0  0  0 
 14 12  2  0  0  0  0 
  9 12  1  0  0  0  0 
  1  2  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 21  1  0  0  0  0 
  9 10  2  0  0  0  0 
  4 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
  8 11  2  0  0  0  0 
 22 24  1  0  0  0  0 
 12 13  1  0  0  0  0 
 24 25  1  0  0  0  0 
 23 28  1  0  0  0  0 
 25 26  1  0  0  0  0 
  2  3  1  0  0  0  0 
 26 27  1  0  0  0  0 
  3  6  2  0  0  0  0 
 26 28  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.76955107862173

><pIC50 value against TTDC00024>
9

$$$$

  SciTegic04301217312D

 34 37  0  0  0  0            999 V2000
   -1.2591   -8.5990    0.0000 C   0  0
   -1.2602   -9.4260    0.0000 C   0  0
   -0.5458   -9.8386    0.0000 C   0  0
   -0.5476   -8.1866    0.0000 C   0  0
    0.1722   -9.4231    0.0000 C   0  0
    0.1674   -8.5954    0.0000 C   0  0
    0.8280   -9.9373    0.0000 N   0  0
    1.6382   -9.7443    0.0000 C   0  0
    1.9903   -8.9900    0.0000 C   0  0
    0.8096   -8.0726    0.0000 C   0  0
    1.6257   -8.2441    0.0000 C   0  0
    2.1803   -7.6237    0.0000 C   0  0
    1.9200   -6.8317    0.0000 N   0  0
    1.1000   -6.6635    0.0000 C   0  0
    0.5489   -7.2851    0.0000 N   0  0
    0.8393   -5.8812    0.0000 N   0  0
    0.0315   -5.7158    0.0000 C   0  0
   -0.2239   -4.9334    0.0000 C   0  0
   -1.0308   -4.7679    0.0000 C   0  0
   -1.5788   -5.3851    0.0000 C   0  0
   -1.3142   -6.1706    0.0000 C   0  0
   -0.5080   -6.3324    0.0000 C   0  0
    2.1592  -10.3834    0.0000 S   0  0
   -1.8592   -6.7893    0.0000 C   0  0
   -2.6675   -6.6268    0.0000 C   0  0
   -3.2124   -7.2455    0.0000 C   0  0
   -4.0207   -7.0830    0.0000 N   0  0
   -4.5657   -7.7018    0.0000 C   0  0
   -4.2842   -6.3017    0.0000 C   0  0
    0.3253   -4.3185    0.0000 C   0  0
    1.1325   -4.4865    0.0000 F   0  0
    0.0673   -3.5353    0.0000 F   0  0
    0.9078   -3.7311    0.0000 F   0  0
   -1.9745   -9.8376    0.0000 Cl  0  0
 14 16  1  0
  1  2  2  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  6  4  2  0
 18 19  1  0
 11  9  1  0
 19 20  2  0
  8  9  1  0
 20 21  1  0
  4  1  1  0
 21 22  2  0
 22 17  1  0
  8 23  2  0
 10 11  2  0
 21 24  1  0
  2  3  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 12 13  2  0
 27 28  1  0
  6 10  1  0
 27 29  1  0
 13 14  1  0
 18 30  1  0
  3  5  2  0
 30 31  1  0
 14 15  2  0
 30 32  1  0
 15 10  1  0
 30 33  1  0
  5  7  1  0
  2 34  1  0
M  END

><pIC50 value against TTDS00008>
6.50863830616573

><pIC50 value against TTDC00024>
5.38721614328026

$$$$

          11280715122D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    2.1500   -5.2417    0.0000 S   0  0  3  0  0  0           0  0  0
    4.2792   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -6.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0542   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -5.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7042   -6.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -4.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9375   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -4.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9917   -5.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2417   -5.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5417   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1875   -6.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -6.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  2  1  0     0  0
  4 14  2  0     0  0
  5  8  1  0     0  0
  6 10  1  0     0  0
  7  6  1  0     0  0
  8 19  2  0     0  0
  9  7  1  0     0  0
 10  2  2  0     0  0
 11 13  1  0     0  0
 12  1  1  0     0  0
 13  6  2  0     0  0
 14 12  1  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17  3  2  0     0  0
 18  1  1  0     0  0
 19 20  1  0     0  0
 20 12  2  0     0  0
 21  9  1  0     0  0
 22 11  1  0     0  0
 23 21  1  0     0  0
 24 22  1  0     0  0
  8  4  1  0     0  0
  5  3  1  0     0  0
  9 11  2  0     0  0
 24 23  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.52287874528034

><pIC50 value against TTDC00024>
6.65757731917779

$$$$

          11280715122D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    3.1542   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792   -2.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0375   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -2.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2500   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167    0.8458    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2542   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625    1.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083   -4.0000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8250   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3  2  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
 10 11  1  0     0  0
 11  2  1  0     0  0
 12 10  2  0     0  0
 13  4  1  0     0  0
 14 19  2  0     0  0
 15 11  2  0     0  0
 16 23  1  0     0  0
 17  3  2  0     0  0
 18 14  1  0     0  0
 19 15  1  0     0  0
 20 16  2  0     0  0
 21 18  1  0     0  0
 22 18  2  0     0  0
 23 13  1  0     0  0
 24 27  2  0     0  0
 25 16  1  0     0  0
 26  8  1  0     0  0
 27 22  1  0     0  0
 28 21  2  0     0  0
 29  9  1  0     0  0
 30 24  1  0     0  0
 31 30  1  0     0  0
 32 26  1  0     0  0
 33 29  1  0     0  0
  9  8  2  0     0  0
 32 33  1  0     0  0
  7 10  1  0     0  0
 12 14  1  0     0  0
 24 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.52287874528034

><pIC50 value against TTDC00024>
6.05551732784983

$$$$

          11280715322D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    6.8917   -7.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -8.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000   -9.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1125   -8.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -7.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2792   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1000   -6.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2750   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -9.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -8.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9375   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -8.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9625   -9.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6417   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7417   -4.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2500   -8.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667  -10.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3875   -4.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375  -10.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6750   -3.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2542  -10.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -9.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167  -10.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1042  -10.1417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  1  2  0     0  0
  5  2  1  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  3  2  0     0  0
 10  9  1  0     0  0
 11  8  1  0     0  0
 12  6  2  0     0  0
 13 18  2  0     0  0
 14  7  2  0     0  0
 15 23  1  0     0  0
 16  2  2  0     0  0
 17 13  1  0     0  0
 18 14  1  0     0  0
 19 10  1  0     0  0
 20 15  2  0     0  0
 21 17  2  0     0  0
 22 17  1  0     0  0
 23 19  1  0     0  0
 24 26  1  0     0  0
 25 15  1  0     0  0
 26 22  2  0     0  0
 27 21  1  0     0  0
 28  9  1  0     0  0
 29 24  1  0     0  0
 30 29  1  0     0  0
  6  5  1  0     0  0
 13 12  1  0     0  0
 11 10  2  0     0  0
 27 24  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.34678748622466

><pIC50 value against TTDC00024>
5.81247927916354

$$$$

          11280715472D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    4.1500   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -2.2875    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6292   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -1.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8292   -2.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0417   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0500   -1.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8417   -1.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1292   -2.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1250   -0.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8375    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500    1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -0.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    8.9792   -1.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3792   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917    0.1958    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9792    1.4250    0.0000 F   0  0  0  0  0  0           0  0  0
    0.6250   -2.4292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1167    1.4333    0.0000 F   0  0  0  0  0  0           0  0  0
   10.4125   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0458   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1250    0.1958    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 17  1  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11 10  1  0     0  0
 12  9  1  0     0  0
 13  5  2  0     0  0
 14  3  1  0     0  0
 15  5  1  0     0  0
 16 15  1  0     0  0
 17 16  2  0     0  0
 18 21  1  0     0  0
 19  8  1  0     0  0
 20 14  2  0     0  0
 21 22  2  0     0  0
 22 16  1  0     0  0
 23  4  1  0     0  0
 24 19  2  0     0  0
 25 11  1  0     0  0
 26 19  1  0     0  0
 27 18  1  0     0  0
 28 25  1  0     0  0
 29 22  1  0     0  0
 30 26  1  0     0  0
 31 28  1  0     0  0
 32 28  1  0     0  0
 33 23  1  0     0  0
 34 23  1  0     0  0
 35 30  1  0     0  0
  2  3  1  0     0  0
 11 12  2  0     0  0
 13 20  1  0     0  0
 18  8  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.18045606445813

><pIC50 value against TTDC00024>
6.82681373158773

$$$$

          11280715002D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   13.8500   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7875   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2750   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0417   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4542   -3.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8625   -3.9917    0.0000 S   0  0  3  0  0  0           0  0  0
   14.1792   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0042   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7875   -5.4792    0.0000 N   0  0  0  0  0  0           0  0  0
   15.0000   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1750   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0042   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2875   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5750   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1792    0.4208    0.0000 N   0  0  3  0  0  0           0  0  0
    9.5500   -4.7542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1792   -3.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   14.1000   -4.8167    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2875   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5750   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4167    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1875    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0042    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7667    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1417   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0125    1.8458    0.0000 C   0  0  3  0  0  0           0  0  0
   13.7667   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6042   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9500   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7667   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4292    2.5583    0.0000 O   0  0  0  0  0  0           0  0  0
   14.1792   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4250   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3875   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5625   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6 14  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  7  1  0     0  0
 11  5  1  0     0  0
 12  8  1  0     0  0
 13  8  2  0     0  0
 14 13  1  0     0  0
 15 30  1  0     0  0
 16  6  2  0     0  0
 17  6  2  0     0  0
 18  3  2  0     0  0
 19 12  2  0     0  0
 20 14  2  0     0  0
 21 23  1  0     0  0
 22 24  1  0     0  0
 23 15  1  0     0  0
 24 15  1  0     0  0
 25  6  1  0     0  0
 26 22  1  0     0  0
 27  7  1  0     0  0
 28 10  1  0     0  0
 29 11  1  0     0  0
 30 32  1  0     0  0
 31 26  1  0     0  0
 32 27  1  0     0  0
 33 25  1  0     0  0
 34 28  1  0     0  0
 35 29  1  0     0  0
 11 10  2  0     0  0
 34 35  1  0     0  0
  9 12  1  0     0  0
 19 20  1  0     0  0
 26 21  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.30102999566398

><pIC50 value against TTDC00024>
6.30102999566398

$$$$

  SciTegic01161211243D

 38 41  0  0  0  0            999 V2000
   -5.6853  -18.7062    0.0000 C   0  0
   -5.6864  -19.5296    0.0000 C   0  0
   -4.9657  -19.9449    0.0000 C   0  0
   -4.9677  -18.2910    0.0000 C   0  0
   -4.2552  -18.7023    0.0000 C   0  0
   -4.2549  -19.5297    0.0000 C   0  0
   -3.4665  -19.7820    0.0000 N   0  0
   -2.9884  -19.1200    0.0000 C   0  0
   -3.4671  -18.4494    0.0000 C   0  0
   -2.1629  -19.1242    0.0000 O   0  0
   -3.2121  -17.6583    0.0000 C   0  0
   -3.7722  -17.0467    0.0000 C   0  0
   -3.5168  -16.2606    0.0000 C   0  0
   -4.0715  -15.6493    0.0000 C   0  0
   -4.8741  -15.8284    0.0000 C   0  0
   -5.1276  -16.6070    0.0000 C   0  0
   -4.5755  -17.2236    0.0000 C   0  0
   -2.4107  -17.4878    0.0000 N   0  0
   -2.1558  -16.6967    0.0000 C   0  0
   -1.3552  -16.5239    0.0000 C   0  0
   -1.1003  -15.7337    0.0000 C   0  0
   -1.6561  -15.1254    0.0000 C   0  0
   -2.4615  -15.3042    0.0000 C   0  0
   -2.7124  -16.0897    0.0000 C   0  0
   -6.4022  -19.9449    0.0000 C   0  0
   -7.1222  -19.5303    0.0000 O   0  0
   -6.4018  -20.7702    0.0000 O   0  0
   -7.1217  -18.7050    0.0000 C   0  0
   -1.4063  -14.3372    0.0000 N   0  0
   -0.5970  -14.1615    0.0000 C   0  0
   -1.9613  -13.7246    0.0000 C   0  0
   -0.0420  -14.7695    0.0000 C   0  0
    0.7674  -14.5937    0.0000 N   0  0
    1.3835  -15.1398    0.0000 C   0  0
    1.0953  -13.8373    0.0000 C   0  0
   -1.7116  -12.9408    0.0000 C   0  0
   -2.7662  -13.9048    0.0000 O   0  0
   -0.2917  -15.5578    0.0000 O   0  0
 11 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
  8 10  2  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
  9 11  2  0
 23 24  2  0
 24 19  1  0
  2 25  1  0
 11 12  1  0
 25 26  1  0
  2  3  1  0
 25 27  2  0
 12 13  2  0
 26 28  1  0
  3  6  2  0
 22 29  1  0
 13 14  1  0
 29 30  1  0
  1  2  2  0
 29 31  1  0
 14 15  2  0
 30 32  1  0
  5  4  2  0
 32 33  1  0
 33 34  1  0
 15 16  1  0
  6  7  1  0
 35 33  1  0
 16 17  2  0
 31 36  1  0
 17 12  1  0
 31 37  2  0
  7  8  1  0
 32 38  2  0
M  END

><pIC50 value against TTDS00008>
8.09691001300806

><pIC50 value against TTDC00024>
7.26760624017703

$$$$

  SciTegic12201110432D

 28 32  0  0  0  0            999 V2000
   -3.0032   -0.6303    0.0000 O   0  0
   -2.1962   -0.8018    0.0000 C   0  0
   -1.9413   -1.5864    0.0000 N   0  0
   -2.4933   -2.1995    0.0000 C   0  0
   -3.2779   -2.4545    0.0000 C   0  0
   -2.6648   -3.0065    0.0000 C   0  0
   -1.6442   -0.1887    0.0000 N   0  0
   -1.8991    0.5959    0.0000 C   0  0
   -2.6837    0.8509    0.0000 C   0  0
   -2.6837    1.6759    0.0000 N   0  0
   -1.8991    1.9308    0.0000 N   0  0
   -1.4142    1.2634    0.0000 C   0  0
   -0.5892    1.2634    0.0000 C   0  0
   -0.1043    0.5959    0.0000 N   0  0
    0.6804    0.8509    0.0000 C   0  0
    1.3948    0.4384    0.0000 C   0  0
    2.1093    0.8509    0.0000 C   0  0
    2.8238    0.4384    0.0000 C   0  0
    2.8238   -0.3866    0.0000 N   0  0
    3.5382   -0.7991    0.0000 C   0  0
    3.5382   -1.6241    0.0000 C   0  0
    2.8238   -2.0366    0.0000 O   0  0
    2.1093   -1.6241    0.0000 C   0  0
    2.1093   -0.7991    0.0000 C   0  0
    2.1093    1.6759    0.0000 C   0  0
    1.3948    2.0884    0.0000 C   0  0
    0.6804    1.6759    0.0000 C   0  0
   -0.1043    1.9308    0.0000 N   0  0
  2  1  2  0
  2  3  1  0
  2  7  1  0
  4  3  1  0
  4  6  1  0
  4  5  1  0
  5  6  1  0
  8  7  1  0
 12  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 12 11  2  0
 12 13  1  0
 13 28  2  0
 13 14  1  0
 15 14  1  0
 15 27  1  0
 15 16  2  0
 16 17  1  0
 17 25  2  0
 17 18  1  0
 18 19  1  0
 24 19  1  0
 20 19  1  0
 20 21  1  0
 21 22  1  0
 23 22  1  0
 23 24  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
M  END

><pIC50 value against TTDS00008>
8

><pIC50 value against TTDC00024>
8

$$$$

  SciTegic01161211273D

 38 41  0  0  0  0            999 V2000
    3.5041  -18.2766    0.0000 C   0  0
    3.5029  -19.0988    0.0000 C   0  0
    4.2181  -19.5135    0.0000 C   0  0
    4.2161  -17.8621    0.0000 C   0  0
    4.9275  -18.2728    0.0000 C   0  0
    4.9278  -19.0989    0.0000 C   0  0
    5.7149  -19.3508    0.0000 N   0  0
    6.1925  -18.6898    0.0000 C   0  0
    5.7145  -18.0203    0.0000 C   0  0
    7.0210  -18.6940    0.0000 O   0  0
    5.9690  -17.2303    0.0000 C   0  0
    5.4142  -16.6197    0.0000 C   0  0
    5.6693  -15.8348    0.0000 C   0  0
    5.1109  -15.2244    0.0000 C   0  0
    4.3096  -15.4033    0.0000 C   0  0
    4.0565  -16.1851    0.0000 C   0  0
    4.6077  -16.7963    0.0000 C   0  0
    6.7693  -17.0601    0.0000 N   0  0
    7.0282  -16.2702    0.0000 C   0  0
    7.8230  -16.0977    0.0000 C   0  0
    8.0777  -15.3087    0.0000 C   0  0
    7.5271  -14.7013    0.0000 C   0  0
    6.7185  -14.8799    0.0000 C   0  0
    6.4680  -15.6642    0.0000 C   0  0
    2.7882  -19.5135    0.0000 C   0  0
    2.0733  -19.0995    0.0000 O   0  0
    2.7887  -20.3375    0.0000 O   0  0
    2.0728  -18.2755    0.0000 C   0  0
    7.7765  -13.9143    0.0000 N   0  0
    8.5802  -13.7389    0.0000 C   0  0
    7.2178  -13.3027    0.0000 C   0  0
    9.1387  -14.3460    0.0000 C   0  0
    7.4716  -12.5201    0.0000 C   0  0
    6.4142  -13.4826    0.0000 O   0  0
    9.9424  -14.1704    0.0000 C   0  0
   10.4967  -14.7776    0.0000 N   0  0
   11.3047  -14.6021    0.0000 C   0  0
   10.2473  -15.5647    0.0000 C   0  0
 11 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
  8 10  2  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
  9 11  2  0
 23 24  2  0
 24 19  1  0
  2 25  1  0
 11 12  1  0
 25 26  1  0
  2  3  1  0
 25 27  2  0
 12 13  2  0
 26 28  1  0
  3  6  2  0
 22 29  1  0
 13 14  1  0
 29 30  1  0
  1  2  2  0
 29 31  1  0
 14 15  2  0
 30 32  1  0
  5  4  2  0
 31 33  1  0
 15 16  1  0
 31 34  2  0
  6  7  1  0
 32 35  1  0
 16 17  2  0
 35 36  1  0
 17 12  1  0
 36 37  1  0
  7  8  1  0
 36 38  1  0
M  END

><pIC50 value against TTDS00008>
8.04575749056067

><pIC50 value against TTDC00024>
7.76955107862173

$$$$

          11280715462D 1   1.00000     0.00000     0

 38 40  0     0  0            999 V2000
    1.0042   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -2.1667    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8500   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -2.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0042   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5708   -2.1667    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7250   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8500   -0.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2917   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2958   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -3.5792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1333   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125   -3.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1542    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2958   -0.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1542   -3.1125    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.5708   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8750   -0.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4375    2.0500    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0083   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -6.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8750   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 10  2  0     0  0
  8  3  1  0     0  0
  9  5  1  0     0  0
 10  4  1  0     0  0
 11 16  1  0     0  0
 12  5  2  0     0  0
 13 12  1  0     0  0
 14  8  1  0     0  0
 15  6  1  0     0  0
 16 13  2  0     0  0
 17  9  1  0     0  0
 18  9  2  0     0  0
 19  6  2  0     0  0
 20 22  2  0     0  0
 21 17  2  0     0  0
 22 18  1  0     0  0
 23 14  2  0     0  0
 24 15  1  0     0  0
 25  8  1  0     0  0
 26 22  1  0     0  0
 27 21  1  0     0  0
 28 14  1  0     0  0
 29 33  1  0     0  0
 30 24  1  0     0  0
 31 24  1  0     0  0
 32 24  1  0     0  0
 33 37  1  0     0  0
 34 26  1  0     0  0
 35 27  1  0     0  0
 36 25  1  0     0  0
 37 38  1  0     0  0
 38 36  1  0     0  0
 13 10  1  0     0  0
 21 20  1  0     0  0
 11  3  2  0     0  0
M  END

><pIC50 value against TTDS00008>
5.11918640771921

><pIC50 value against TTDC00024>
5.1249387366083

$$$$

          11280715472D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    4.2750   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -3.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7542   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9667   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9542   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1750   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2542   -3.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2500   -1.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9625   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -1.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1042   -2.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8167   -1.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1042    0.2083    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2417    0.2125    0.0000 F   0  0  0  0  0  0           0  0  0
   10.5375   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5042   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2500   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7500   -3.6417    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
 33 29  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>
8.74472749489669

><pIC50 value against TTDC00024>
8.32790214206428

$$$$

          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 TTDC00024>
7.21467016498923

$$$$

          11280715002D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
   10.2167   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1542   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6417   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4125   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8292   -3.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2292   -4.0000    0.0000 S   0  0  3  0  0  0           0  0  0
   10.5542   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1542   -5.4917    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3667   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5417   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5542    0.4125    0.0000 N   0  0  3  0  0  0           0  0  0
   11.3792    1.8375    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5500   -3.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167   -4.7667    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4667   -4.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6542   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7917    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3792    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5542    1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1417    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1417   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9750   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3167   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1417   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8000    2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5542   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0417    3.2583    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6250    2.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7542   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9292   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6 14  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  7  1  0     0  0
 11  5  1  0     0  0
 12  8  1  0     0  0
 13  8  2  0     0  0
 14 13  1  0     0  0
 15 30  1  0     0  0
 16 24  1  0     0  0
 17  6  2  0     0  0
 18  6  2  0     0  0
 19  3  2  0     0  0
 20 12  2  0     0  0
 21 14  2  0     0  0
 22 23  1  0     0  0
 23 15  1  0     0  0
 24 25  1  0     0  0
 25 15  1  0     0  0
 26  6  1  0     0  0
 27  7  1  0     0  0
 28 10  1  0     0  0
 29 11  1  0     0  0
 30 32  1  0     0  0
 31 16  1  0     0  0
 32 27  1  0     0  0
 33 34  1  0     0  0
 34 31  1  0     0  0
 35 26  1  0     0  0
 36 28  1  0     0  0
 37 29  1  0     0  0
 11 10  2  0     0  0
 36 37  1  0     0  0
  9 12  1  0     0  0
 20 21  1  0     0  0
 16 22  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.39794000867204

><pIC50 value against TTDC00024>
5.95860731484178

$$$$

          11280715462D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
    0.5000   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -0.5625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2208   -0.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5000    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3583    0.6833    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3583   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6500   -3.0417    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2208   -3.8667    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9292    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167    1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417    1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292    2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -1.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9292   -1.8042    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0833   -0.5625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2208   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9375   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6500   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667    0.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9292    3.1708    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3625   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3625   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0750   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3625   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417    3.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  6  2  0     0  0
 11 17  1  0     0  0
 12 10  1  0     0  0
 13 30  1  0     0  0
 14 25  1  0     0  0
 15  5  2  0     0  0
 16  5  1  0     0  0
 17  9  2  0     0  0
 18 19  1  0     0  0
 19 16  2  0     0  0
 20 15  1  0     0  0
 21  7  2  0     0  0
 22  7  1  0     0  0
 23 12  1  0     0  0
 24 26  1  0     0  0
 25 27  1  0     0  0
 26 13  1  0     0  0
 27 13  1  0     0  0
 28 20  1  0     0  0
 29 19  1  0     0  0
 30 31  1  0     0  0
 31 33  1  0     0  0
 32 14  1  0     0  0
 33 23  1  0     0  0
 34 22  1  0     0  0
 35 28  1  0     0  0
 36 29  1  0     0  0
 37 34  1  0     0  0
  9  6  1  0     0  0
 20 18  2  0     0  0
 11 12  2  0     0  0
 14 24  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.29242982390206

><pIC50 value against TTDC00024>
8.44369749923271

$$$$

          11280715462D 1   1.00000     0.00000     0

 37 39  0     0  0            999 V2000
    0.9917   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2750   -1.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7125   -1.5917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8708   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4375   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -0.3417    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7042   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1500   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5875   -1.5917    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7042    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4375   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708   -0.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2750    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3083   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250   -2.8292    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1500    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -2.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1375    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3125   -0.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1375   -2.4167    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.5833   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -0.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4167    2.1333    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0208   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583   -4.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8542   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292    2.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  8  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  5  2  0     0  0
  9  4  1  0     0  0
 10  6  1  0     0  0
 11 13  1  0     0  0
 12 16  1  0     0  0
 13  6  1  0     0  0
 14  9  1  0     0  0
 15  7  1  0     0  0
 16 11  2  0     0  0
 17 10  1  0     0  0
 18 10  2  0     0  0
 19  7  2  0     0  0
 20 22  2  0     0  0
 21 17  2  0     0  0
 22 18  1  0     0  0
 23 14  2  0     0  0
 24 15  1  0     0  0
 25  9  1  0     0  0
 26 22  1  0     0  0
 27 21  1  0     0  0
 28 14  1  0     0  0
 29 33  1  0     0  0
 30 24  1  0     0  0
 31 24  1  0     0  0
 32 24  1  0     0  0
 33 37  1  0     0  0
 34 26  1  0     0  0
 35 27  1  0     0  0
 36 25  1  0     0  0
 37 36  1  0     0  0
 11  5  1  0     0  0
 21 20  1  0     0  0
 12  4  2  0     0  0
M  END

><pIC50 value against TTDS00008>
5

><pIC50 value against TTDC00024>
5.06048074738138

$$$$

          11280715322D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    7.9417   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -7.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -8.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -7.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1000   -6.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000   -9.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2750   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -8.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6417   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9375   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -8.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -9.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7417   -4.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3875   -4.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6750   -3.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6792   -8.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -7.6667    0.0000 Br  0  0  0  0  0  0           0  0  0
   10.0292   -7.3125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  1  2  0     0  0
  8  3  1  0     0  0
  9  5  1  0     0  0
 10  2  1  0     0  0
 11 10  1  0     0  0
 12  6  1  0     0  0
 13 18  1  0     0  0
 14 10  2  0     0  0
 15  3  2  0     0  0
 16 11  2  0     0  0
 17 13  2  0     0  0
 18 12  1  0     0  0
 19 14  1  0     0  0
 20 13  1  0     0  0
 21 19  2  0     0  0
 22  7  1  0     0  0
 23 19  1  0     0  0
 24  9  1  0     0  0
  9  6  2  0     0  0
 11  8  1  0     0  0
 16 21  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.15490195998574

><pIC50 value against TTDC00024>
5.68824613894425

$$$$

          11280715462D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    0.5375   -0.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2542   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8875   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083    0.4625    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6083   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -3.2625    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5375   -4.0917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6792    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8875    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9750   -0.7792    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3250   -0.7792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1833   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792    2.9458    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1167    0.4583    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6083   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3208   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917    3.3583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  5  1  0     0  0
  8  5  2  0     0  0
  9 10  2  0     0  0
 10  8  1  0     0  0
 11 27  1  0     0  0
 12 22  1  0     0  0
 13  4  2  0     0  0
 14  4  1  0     0  0
 15  7  2  0     0  0
 16 17  1  0     0  0
 17 14  2  0     0  0
 18 13  1  0     0  0
 19  2  1  0     0  0
 20 10  1  0     0  0
 21 23  1  0     0  0
 22 24  1  0     0  0
 23 11  1  0     0  0
 24 11  1  0     0  0
 25 17  1  0     0  0
 26 18  1  0     0  0
 27 28  1  0     0  0
 28 30  1  0     0  0
 29 12  1  0     0  0
 30 20  1  0     0  0
 31 26  1  0     0  0
 32 25  1  0     0  0
 15  9  1  0     0  0
  3  6  2  0     0  0
 18 16  2  0     0  0
 21 12  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.74472749489669

><pIC50 value against TTDC00024>
7.35654732351381

$$$$

          11280715462D 1   1.00000     0.00000     0

 40 43  0     0  0            999 V2000
    6.6167   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -2.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9000   -2.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6167   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -0.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7542   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0500   -3.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0625    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4625    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7625   -2.9292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0375   -2.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5125    1.8708    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4167   -0.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1792   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -5.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4750   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1750   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292    2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -6.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -7.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125   -6.6500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  7  2  0     0  0
 11 16  1  0     0  0
 12 10  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15  6  2  0     0  0
 16  9  2  0     0  0
 17  5  2  0     0  0
 18 20  2  0     0  0
 19 14  2  0     0  0
 20 15  1  0     0  0
 21 13  1  0     0  0
 22 12  1  0     0  0
 23 19  1  0     0  0
 24 20  1  0     0  0
 25 26  1  0     0  0
 26 31  1  0     0  0
 27 21  1  0     0  0
 28 21  1  0     0  0
 29 21  1  0     0  0
 30 22  1  0     0  0
 31 37  1  0     0  0
 32 24  1  0     0  0
 33 23  1  0     0  0
 34 25  1  0     0  0
 35 25  2  0     0  0
 36 30  1  0     0  0
 37 36  1  0     0  0
 38 35  1  0     0  0
 39 34  2  0     0  0
 40 38  2  0     0  0
  9  7  1  0     0  0
 18 19  1  0     0  0
 11 12  2  0     0  0
 39 40  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.74472749489669

><pIC50 value against TTDC00024>
6.58502665202918

$$$$

  SciTegic07061118172D

 35 39  0  0  0  0            999 V2000
   10.8869   -6.8078    0.0000 C   0  0
   10.8857   -7.6345    0.0000 C   0  0
   11.6001   -8.0471    0.0000 C   0  0
   12.3160   -7.6341    0.0000 C   0  0
   12.3131   -6.8041    0.0000 C   0  0
   11.5983   -6.3953    0.0000 C   0  0
   13.0306   -8.0451    0.0000 N   0  0
   11.5958   -5.5708    0.0000 N   0  0
   12.3104   -5.1572    0.0000 C   0  0
   12.3099   -4.3364    0.0000 C   0  0
   11.5966   -3.9224    0.0000 O   0  0
   10.8820   -4.3355    0.0000 C   0  0
   10.8808   -5.1626    0.0000 C   0  0
   10.1714   -8.0462    0.0000 N   0  0
    9.4552   -7.6306    0.0000 C   0  0
    8.7430   -8.0387    0.0000 C   0  0
    8.7381   -8.8635    0.0000 O   0  0
    9.4517   -9.2785    0.0000 C   0  0
   10.1701   -8.8687    0.0000 C   0  0
   13.7439   -7.6318    0.0000 C   0  0
   14.4552   -8.0433    0.0000 N   0  0
   15.1680   -7.6307    0.0000 C   0  0
   15.1672   -6.8054    0.0000 C   0  0
   14.4475   -6.3945    0.0000 C   0  0
   13.7377   -6.8095    0.0000 N   0  0
   14.4433   -5.5700    0.0000 N   0  0
   15.1552   -5.1542    0.0000 C   0  0
   16.5794   -4.3247    0.0000 C   0  0
   15.1499   -4.3338    0.0000 C   0  0
   15.8568   -3.9195    0.0000 C   0  0
   16.5832   -5.1500    0.0000 C   0  0
   15.8742   -5.5614    0.0000 C   0  0
   13.7273   -5.1615    0.0000 C   0  0
   15.8489   -3.0952    0.0000 O   0  0
   16.5589   -2.6761    0.0000 C   0  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  4  5  1  0
  7 20  1  0
  2  3  1  0
 20 21  2  0
  5  6  2  0
 21 22  1  0
  6  1  1  0
 22 23  2  0
  8 13  1  0
 23 24  1  0
  9 10  1  0
 24 25  2  0
 25 20  1  0
 10 11  1  0
 24 26  1  0
 11 12  1  0
 26 27  1  0
 27 32  2  0
 12 13  1  0
 31 28  2  0
 28 30  1  0
 29 27  1  0
 29 30  2  0
  1  2  2  0
  2 14  1  0
 31 32  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
 26 33  1  0
  6  8  1  0
 30 34  1  0
  8  9  1  0
 34 35  1  0
M  END

><pIC50 value against TTDS00008>
7

><pIC50 value against TTDC00024>
6.73754891026957

$$$$

  SciTegic04301217312D

 35 38  0  0  0  0            999 V2000
   33.6461   -0.6911    0.0000 C   0  0
   33.6449   -1.5179    0.0000 C   0  0
   34.3593   -1.9306    0.0000 C   0  0
   34.3575   -0.2787    0.0000 C   0  0
   35.0772   -1.5151    0.0000 C   0  0
   35.0723   -0.6875    0.0000 C   0  0
   35.7329   -2.0292    0.0000 N   0  0
   36.5431   -1.8362    0.0000 C   0  0
   36.8951   -1.0821    0.0000 C   0  0
   35.7146   -0.1647    0.0000 C   0  0
   36.5306   -0.3362    0.0000 C   0  0
   37.0851    0.2841    0.0000 C   0  0
   36.8248    1.0761    0.0000 N   0  0
   36.0048    1.2442    0.0000 C   0  0
   35.4538    0.6227    0.0000 N   0  0
   35.7441    2.0264    0.0000 N   0  0
   34.9365    2.1918    0.0000 C   0  0
   34.6812    2.9741    0.0000 C   0  0
   33.8743    3.1396    0.0000 C   0  0
   33.3264    2.5225    0.0000 C   0  0
   33.5908    1.7371    0.0000 C   0  0
   34.3971    1.5753    0.0000 C   0  0
   37.0639   -2.4753    0.0000 S   0  0
   33.0460    1.1184    0.0000 C   0  0
   32.2378    1.2809    0.0000 C   0  0
   31.6928    0.6622    0.0000 C   0  0
   30.8846    0.8247    0.0000 N   0  0
   30.3398    0.2061    0.0000 C   0  0
   30.6212    1.6060    0.0000 C   0  0
   35.2303    3.5890    0.0000 O   0  0
   36.0374    3.4210    0.0000 C   0  0
   36.5865    4.0360    0.0000 F   0  0
   36.2955    2.6380    0.0000 F   0  0
   36.8578    3.4226    0.0000 F   0  0
   32.9306   -1.9296    0.0000 Cl  0  0
  1  2  2  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  6  4  2  0
 18 19  1  0
 11  9  1  0
 19 20  2  0
  8  9  1  0
 20 21  1  0
  4  1  1  0
 21 22  2  0
 22 17  1  0
  8 23  2  0
 10 11  2  0
 21 24  1  0
  2  3  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 12 13  2  0
 27 28  1  0
  6 10  1  0
 27 29  1  0
 13 14  1  0
 18 30  1  0
  3  5  2  0
 30 31  1  0
 14 15  2  0
 31 32  1  0
 15 10  1  0
 31 33  1  0
  5  7  1  0
 31 34  1  0
 14 16  1  0
  2 35  1  0
M  END

><pIC50 value against TTDS00008>
6.72124639904717

><pIC50 value against TTDC00024>
5.69897000433602

$$$$

  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 TTDC00024>
5.30102999566398

$$$$

  SciTegic01161211222D

 23 25  0  0  0  0            999 V2000
   -1.3303  -15.0235    0.0000 C   0  0
   -0.6083  -15.4223    0.0000 C   0  0
    0.0988  -14.9950    0.0000 C   0  0
    0.0837  -14.1691    0.0000 C   0  0
   -0.6386  -13.7703    0.0000 C   0  0
   -1.3455  -14.1977    0.0000 C   0  0
    0.8876  -15.2336    0.0000 N   0  0
    0.8599  -13.8984    0.0000 C   0  0
    1.3572  -14.5584    0.0000 C   0  0
    2.1819  -14.5428    0.0000 O   0  0
    1.0997  -13.1091    0.0000 C   0  0
    1.8882  -12.8657    0.0000 C   0  0
    2.5471  -13.3555    0.0000 N   0  0
    3.2217  -12.8807    0.0000 C   0  0
    2.9785  -12.0923    0.0000 C   0  0
    2.1537  -12.0801    0.0000 C   0  0
    4.0023  -13.1472    0.0000 C   0  0
    1.6779  -11.4064    0.0000 C   0  0
    3.3867  -11.3749    0.0000 C   0  0
    4.2115  -11.3696    0.0000 C   0  0
    4.6194  -10.6526    0.0000 C   0  0
    5.4437  -10.6461    0.0000 O   0  0
    4.2019   -9.9397    0.0000 O   0  0
  8 11  2  0
  2  3  1  0
 11 12  1  0
 12 13  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
  8  9  1  0
 14 17  1  0
  7  9  1  0
 16 18  1  0
  3  7  1  0
 15 19  1  0
  4  8  1  0
 19 20  1  0
 20 21  1  0
  9 10  2  0
  1  2  2  0
 21 22  1  0
 21 23  2  0
M  END

><pIC50 value against TTDS00008>
6.38721614328026

><pIC50 value against TTDC00024>
5.74232142513082

$$$$

  CDK    5/12/10,14:52

 22 24  0  0  0  0  0  0  0  0999 V2000
    5.8691   -0.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678   -1.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5808   -2.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5788   -0.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2968   -0.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3020   -1.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0944   -1.8770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5791   -1.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0861   -0.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3361    0.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1419    0.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4040   -1.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7554   -0.1148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4672    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2907    1.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4699    1.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0513    1.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8388    1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6468    1.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1948    2.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0028    2.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9350    2.9574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0 
 10 11  1  0  0  0  0 
  8 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  6  2  0  0  0  0 
  1  2  2  0  0  0  0 
  5  4  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 11  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 15 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 22  2  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.39794000867204

><pIC50 value against TTDC00024>
5.43415218132648

$$$$

  SciTegic04301217312D

 31 34  0  0  0  0            999 V2000
    6.7612   -0.7911    0.0000 C   0  0
    6.7601   -1.6180    0.0000 C   0  0
    7.4745   -2.0307    0.0000 C   0  0
    7.4727   -0.3787    0.0000 C   0  0
    8.1925   -1.6152    0.0000 C   0  0
    8.1877   -0.7875    0.0000 C   0  0
    8.8483   -2.1293    0.0000 N   0  0
    9.6585   -1.9364    0.0000 C   0  0
   10.0106   -1.1821    0.0000 C   0  0
    8.8299   -0.2646    0.0000 C   0  0
    9.6460   -0.4361    0.0000 C   0  0
   10.2006    0.1842    0.0000 C   0  0
    9.9403    0.9762    0.0000 N   0  0
    9.1202    1.1444    0.0000 C   0  0
    8.5692    0.5228    0.0000 N   0  0
    8.8596    1.9267    0.0000 N   0  0
    8.0518    2.0921    0.0000 C   0  0
    7.7964    2.8745    0.0000 C   0  0
    6.9895    3.0400    0.0000 C   0  0
    6.4415    2.4228    0.0000 C   0  0
    6.7061    1.6373    0.0000 C   0  0
    7.5123    1.4755    0.0000 C   0  0
   10.1795   -2.5755    0.0000 S   0  0
    6.1611    1.0186    0.0000 C   0  0
    5.3528    1.1811    0.0000 C   0  0
    4.8079    0.5624    0.0000 C   0  0
    3.9995    0.7249    0.0000 N   0  0
    3.4546    0.1061    0.0000 C   0  0
    3.7361    1.5062    0.0000 C   0  0
    8.3456    3.4894    0.0000 C   0  0
    6.0457   -2.0297    0.0000 Cl  0  0
 14 15  2  0
 15 10  1  0
  5  7  1  0
 14 16  1  0
  1  2  2  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  6  4  2  0
 18 19  1  0
 11  9  1  0
 19 20  2  0
  8  9  1  0
 20 21  1  0
  4  1  1  0
 21 22  2  0
 22 17  1  0
  8 23  2  0
 10 11  2  0
 21 24  1  0
  2  3  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 12 13  2  0
 27 28  1  0
  6 10  1  0
 27 29  1  0
 13 14  1  0
 18 30  1  0
  3  5  2  0
  2 31  1  0
M  END

><pIC50 value against TTDS00008>
8

><pIC50 value against TTDC00024>
5.79588001734407

$$$$

  CDK    9/16/09,9:56

 21 24  0  0  0  0  0  0  0  0999 V2000
   10.1111   -2.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1099   -3.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8247   -3.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8229   -2.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5383   -2.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5417   -3.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2609   -3.7199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9813   -3.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9779   -2.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2541   -2.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6969   -3.7132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6859   -2.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4406   -2.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7696   -1.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5760   -1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9883   -1.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8095   -1.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2193   -1.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8020   -0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9822   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2495   -1.2287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0 
  5  6  1  0  0  0  0 
  8 11  2  0  0  0  0 
 12 13  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  6  2  0  0  0  0 
 13 16  1  0  0  0  0 
 15 14  1  0  0  0  0 
 14 12  2  0  0  0  0 
  9 12  1  0  0  0  0 
  1  2  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.23657200643706

><pIC50 value against TTDC00024>
7.52287874528034

$$$$

  SciTegic07061118172D

 34 38  0  0  0  0            999 V2000
    3.9294   -6.7540    0.0000 C   0  0
    3.9282   -7.5809    0.0000 C   0  0
    4.6427   -7.9934    0.0000 C   0  0
    5.3586   -7.5804    0.0000 C   0  0
    5.3557   -6.7504    0.0000 C   0  0
    4.6409   -6.3415    0.0000 C   0  0
    6.0733   -7.9915    0.0000 N   0  0
    4.6384   -5.5170    0.0000 N   0  0
    5.3530   -5.1034    0.0000 C   0  0
    5.3525   -4.2825    0.0000 C   0  0
    4.6392   -3.8686    0.0000 O   0  0
    3.9245   -4.2817    0.0000 C   0  0
    3.9233   -5.1088    0.0000 C   0  0
    3.2139   -7.9925    0.0000 N   0  0
    2.4977   -7.5769    0.0000 C   0  0
    1.7855   -7.9851    0.0000 C   0  0
    1.7806   -8.8099    0.0000 O   0  0
    2.4941   -9.2249    0.0000 C   0  0
    3.2126   -8.8150    0.0000 C   0  0
    6.7866   -7.5781    0.0000 C   0  0
    7.4980   -7.9897    0.0000 N   0  0
    8.2108   -7.5770    0.0000 C   0  0
    8.2100   -6.7516    0.0000 C   0  0
    7.4903   -6.3407    0.0000 C   0  0
    6.7804   -6.7557    0.0000 N   0  0
    7.4861   -5.5162    0.0000 N   0  0
    8.1980   -5.1004    0.0000 C   0  0
    9.6223   -4.2708    0.0000 C   0  0
    8.1927   -4.2800    0.0000 C   0  0
    8.8997   -3.8657    0.0000 C   0  0
    9.6261   -5.0962    0.0000 C   0  0
    8.9171   -5.5076    0.0000 C   0  0
    6.7700   -5.1077    0.0000 C   0  0
    8.8918   -3.0412    0.0000 Cl  0  0
  8  9  1  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  4  5  1  0
  7 20  1  0
  2  3  1  0
 20 21  2  0
  5  6  2  0
 21 22  1  0
  6  1  1  0
 22 23  2  0
  8 13  1  0
 23 24  1  0
  9 10  1  0
 24 25  2  0
 25 20  1  0
 10 11  1  0
 24 26  1  0
 11 12  1  0
 26 27  1  0
 27 32  2  0
 12 13  1  0
 31 28  2  0
 28 30  1  0
 29 27  1  0
 29 30  2  0
  1  2  2  0
  2 14  1  0
 31 32  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
 26 33  1  0
  6  8  1  0
 30 34  1  0
M  END

><pIC50 value against TTDS00008>
7.56863623584101

><pIC50 value against TTDC00024>
6.95078197732982

$$$$

  CDK    9/16/09,9:56

 29 33  0  0  0  0  0  0  0  0999 V2000
   -4.8348  -11.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8359  -12.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1211  -13.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1229  -11.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4075  -11.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4041  -12.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6849  -13.1949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9645  -12.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680  -11.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6918  -11.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2489  -13.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2599  -11.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052  -11.8650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1762  -10.7111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3698  -10.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0425  -11.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8637  -11.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735  -10.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8562   -9.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0364   -9.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6963  -10.7037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2642   -9.1038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860   -9.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4939   -8.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0805   -7.6753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2545   -7.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8420   -8.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912   -6.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1254  -10.7164    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0  0  0  0 
 14 12  2  0  0  0  0 
  9 12  1  0  0  0  0 
  1  2  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 21  1  0  0  0  0 
  9 10  2  0  0  0  0 
 19 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  1  0  0  0  0 
  8 11  2  0  0  0  0 
 12 13  1  0  0  0  0 
  2  3  1  0  0  0  0 
 22 27  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  3  6  2  0  0  0  0 
 25 28  1  0  0  0  0 
 13 16  1  0  0  0  0 
  4 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.85387196432176

><pIC50 value against TTDC00024>
8.69897000433602

$$$$

  CDK    9/16/09,9:56

 37 42  0  0  0  0  0  0  0  0999 V2000
    8.5236  -24.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224  -25.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2372  -26.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2354  -24.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9508  -24.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542  -25.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6734  -26.1865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3938  -25.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3904  -24.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6666  -24.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1094  -26.1799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0984  -24.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8531  -24.8566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1821  -23.7027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9885  -23.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4008  -24.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2220  -24.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6318  -23.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2145  -22.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3947  -22.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6620  -23.6954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6225  -22.0955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4443  -22.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8523  -21.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4388  -20.6669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6129  -20.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2004  -21.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8496  -19.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8090  -24.5335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0946  -24.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3801  -24.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0948  -25.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3835  -23.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6698  -23.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544  -23.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9573  -24.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6716  -24.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 21  1  0  0  0  0 
  9 10  2  0  0  0  0 
 19 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  1  0  0  0  0 
  8 11  2  0  0  0  0 
 12 13  1  0  0  0  0 
  2  3  1  0  0  0  0 
 22 27  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  3  6  2  0  0  0  0 
 25 28  1  0  0  0  0 
 13 16  1  0  0  0  0 
  1 29  1  0  0  0  0 
 15 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
 14 12  2  0  0  0  0 
 30 31  1  0  0  0  0 
  9 12  1  0  0  0  0 
 30 32  2  0  0  0  0 
  1  2  2  0  0  0  0 
 31 33  2  0  0  0  0 
  5  4  2  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  2  0  0  0  0 
 34 35  2  0  0  0  0 
  4  1  1  0  0  0  0 
 35 36  1  0  0  0  0 
 16 17  1  0  0  0  0 
 36 37  2  0  0  0  0 
 37 31  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.0087739243075

><pIC50 value against TTDC00024>
6.04575749056067

$$$$

          11280714502D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    4.8375  -16.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542  -16.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375  -17.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500  -15.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3167  -16.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750  -16.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3167  -17.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000  -17.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667  -15.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000  -16.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542  -14.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542  -17.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3667  -14.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792  -17.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792  -17.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7167  -19.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3875  -15.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917  -14.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292  -14.6500    0.0000 F   0  0  0  0  0  0           0  0  0
    3.2792  -18.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000  -15.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792  -16.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4167  -14.6250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.7542  -18.5417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2292  -19.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250  -18.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625  -16.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542  -19.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417  -18.2417    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  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8 10  2  0     0  0
  9  4  1  0     0  0
 10  5  1  0     0  0
 11  9  1  0     0  0
 12  3  1  0     0  0
 13 11  2  0     0  0
 14 12  2  0     0  0
 15  8  1  0     0  0
 16 26  1  0     0  0
 17  9  2  0     0  0
 18 21  2  0     0  0
 19 11  1  0     0  0
 20 15  1  0     0  0
 21 17  1  0     0  0
 22 10  1  0     0  0
 23 18  1  0     0  0
 24 20  1  0     0  0
 25 28  1  0     0  0
 26 29  1  0     0  0
 27 22  1  0     0  0
 28 24  1  0     0  0
 29 24  1  0     0  0
  8  7  1  0     0  0
 14  6  1  0     0  0
 13 18  1  0     0  0
 25 16  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.30102999566398

><pIC50 value against TTDC00024>
5.30102999566398

$$$$

          11280715512D 1   1.00000     0.00000     0

 27 30  0     1  0            999 V2000
    3.7861   -5.7239    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5015   -5.3111    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4986   -4.4817    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7842   -4.0732    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0722   -5.3116    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0735   -4.4838    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2866   -4.2268    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7990   -4.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2846   -5.5661    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7824   -3.2494    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4950   -2.8358    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2099   -3.2513    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2012   -1.6087    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4921   -2.0187    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9206   -2.0137    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9181   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7048   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1937   -2.4315    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7089   -1.7602    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0333   -3.4429    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0175   -2.4340    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2090   -4.0751    0.0000 F   0  0  0  0  0  0           0  0  0
    0.9720   -4.9153    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5426   -4.2123    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2809   -4.2327    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.7103   -3.5296    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6752   -4.9561    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  2  0     0  0
 15 16  2  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
  9  5  1  0     0  0
  4  6  1  0     0  0
  4 10  1  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
  5  6  1  0     0  0
 10 11  1  0     0  0
  7 20  1  0     0  0
  1  2  2  0     0  0
 18 21  1  0     0  0
 11 12  2  0     0  0
 12 22  1  0     0  0
 12 16  1  0     0  0
  5  1  1  0     0  0
 15 13  1  0     0  0
  2  3  1  0     0  0
 13 14  2  0     0  0
 14 11  1  0     0  0
  3  4  2  0     0  0
  8 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  1     0  0
 25 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.60205999132796

><pIC50 value against TTDC00024>
6.82973828460504

$$$$

          11280715452D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
   -0.4375   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -1.6542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1583   -1.6500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4375   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2958   -0.4125    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2958   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -2.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0042    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333   -2.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4042    1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6250    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -2.4875    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.0208   -1.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4542    2.3083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3625    0.1875    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3000   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5875   -4.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0208   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3000   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750    2.8583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  7  2  0     0  0
 11 16  1  0     0  0
 12 10  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15  6  2  0     0  0
 16  9  2  0     0  0
 17  5  2  0     0  0
 18 20  2  0     0  0
 19 14  2  0     0  0
 20 15  1  0     0  0
 21 13  1  0     0  0
 22 12  1  0     0  0
 23 19  1  0     0  0
 24 20  1  0     0  0
 25 27  1  0     0  0
 26 28  1  0     0  0
 27 22  1  0     0  0
 28 25  1  0     0  0
 29 21  1  0     0  0
 30 21  1  0     0  0
 31 21  1  0     0  0
 32 24  1  0     0  0
 33 23  1  0     0  0
  7  9  1  0     0  0
 19 18  1  0     0  0
 12 11  2  0     0  0
M  END

><pIC50 value against TTDS00008>
8.30102999566398

><pIC50 value against TTDC00024>
8.56863623584101

$$$$

  CDK    9/16/09,9:56

 28 32  0  0  0  0  0  0  0  0999 V2000
   11.2819  -20.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2807  -20.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9956  -21.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9937  -19.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7091  -20.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7126  -20.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4317  -21.3699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1521  -20.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1487  -20.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4249  -19.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8677  -21.3632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8567  -19.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6114  -20.0400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9405  -18.8861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7468  -18.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1591  -19.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9803  -19.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3902  -18.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9728  -17.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1530  -18.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4204  -18.8787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5673  -19.7168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8530  -20.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1384  -19.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1382  -18.8921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4236  -18.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8526  -18.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5671  -18.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 16  1  0  0  0  0 
 15 14  1  0  0  0  0 
 14 12  2  0  0  0  0 
  9 12  1  0  0  0  0 
  1  2  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 21  1  0  0  0  0 
  9 10  2  0  0  0  0 
  1 22  1  0  0  0  0 
 22 28  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
  8 11  2  0  0  0  0 
 23 24  1  0  0  0  0 
 12 13  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 27  1  0  0  0  0 
  3  6  2  0  0  0  0 
 27 28  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.18708664335715

><pIC50 value against TTDC00024>
5.38721614328026

$$$$

  CDK    9/16/09,9:56

 29 33  0  0  0  0  0  0  0  0999 V2000
    2.7861  -17.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7849  -18.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4997  -18.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4979  -17.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2133  -17.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167  -18.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9359  -18.7490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6563  -18.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6529  -17.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9291  -17.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3719  -18.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3609  -17.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1156  -17.4191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4446  -16.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2510  -16.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6633  -16.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4845  -16.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8943  -16.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4770  -15.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6572  -15.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9245  -16.2579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8850  -14.6580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7068  -14.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1148  -13.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7013  -13.2294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8754  -13.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4629  -13.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1121  -12.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0715  -17.0960    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0  0  0  0 
 14 12  2  0  0  0  0 
  9 12  1  0  0  0  0 
  1  2  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 21  1  0  0  0  0 
  9 10  2  0  0  0  0 
 19 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  1  0  0  0  0 
  8 11  2  0  0  0  0 
 12 13  1  0  0  0  0 
  2  3  1  0  0  0  0 
 22 27  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  3  6  2  0  0  0  0 
 25 28  1  0  0  0  0 
 13 16  1  0  0  0  0 
  1 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.36653154442041

><pIC50 value against TTDC00024>
7.61978875828839

$$$$

          11280715122D 1   1.00000     0.00000     0

 23 26  0     0  0            999 V2000
   -0.5958   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -2.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1792   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -0.9292    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1708   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1250   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4083   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0625   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6875   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7250   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -1.6750    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6875   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7250   -0.4750    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2083   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2458   -1.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6667   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917    0.0125    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  2  1  0     0  0
  5  9  1  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9  1  2  0     0  0
 10 11  1  0     0  0
 11  5  2  0     0  0
 12  3  2  0     0  0
 13 12  1  0     0  0
 14 13  1  0     0  0
 15  2  2  0     0  0
 16  7  2  0     0  0
 17 14  2  0     0  0
 18 13  2  0     0  0
 19 14  1  0     0  0
 20  8  1  0     0  0
 21 10  1  0     0  0
 22 20  1  0     0  0
 23 21  1  0     0  0
  4  7  1  0     0  0
  8 10  2  0     0  0
 18 16  1  0     0  0
 23 22  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.69897000433602

><pIC50 value against TTDC00024>
6.50863830616573

$$$$

          11280714462D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    3.2667    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -0.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6042    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -2.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4250    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417    1.8083    0.0000 N   0  0  3  0  0  0           0  0  0
    8.7542    1.4625    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5167   -1.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2000    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6875    2.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9750    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292    1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792    1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542    1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  2  1  0     0  0
 11 10  1  0     0  0
 12 22  1  0     0  0
 13 16  1  0     0  0
 14  3  2  0     0  0
 15 17  1  0     0  0
 16 18  1  0     0  0
 17 12  1  0     0  0
 18 12  1  0     0  0
 19  8  1  0     0  0
 20  6  1  0     0  0
 21  9  1  0     0  0
 22 25  1  0     0  0
 23 10  2  0     0  0
 24 11  2  0     0  0
 25 19  1  0     0  0
 26 13  1  0     0  0
 27 23  1  0     0  0
 28 27  2  0     0  0
  9  8  2  0     0  0
 11  7  1  0     0  0
 24 28  1  0     0  0
 15 13  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.52287874528034

><pIC50 value against TTDC00024>
5.3767507096021

$$$$

          11280715462D 1   1.00000     0.00000     0

 39 42  0     0  0            999 V2000
    0.2292   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -2.5042    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9083   -2.5042    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1958   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -2.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2292   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6250   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6250   -1.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6667   -3.7542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9208   -4.9917    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.4833   -5.8167    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.9083   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375   -3.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3792   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -3.3417    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.3458   -2.5125    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2083   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625    1.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1000   -1.2750    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6333   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -6.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3458   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750    1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  4  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8 11  1  0     0  0
  9  6  1  0     0  0
 10  3  1  0     0  0
 11  6  2  0     0  0
 12 16  1  0     0  0
 13  7  1  0     0  0
 14 31  1  0     0  0
 15 26  1  0     0  0
 16  8  2  0     0  0
 17  9  1  0     0  0
 18  9  2  0     0  0
 19  7  2  0     0  0
 20 22  2  0     0  0
 21 17  2  0     0  0
 22 18  1  0     0  0
 23 13  1  0     0  0
 24 10  1  0     0  0
 25 27  1  0     0  0
 26 28  1  0     0  0
 27 14  1  0     0  0
 28 14  1  0     0  0
 29 21  1  0     0  0
 30 22  1  0     0  0
 31 32  1  0     0  0
 32 34  1  0     0  0
 33 15  1  0     0  0
 34 24  1  0     0  0
 35 23  1  0     0  0
 36 23  1  0     0  0
 37 23  1  0     0  0
 38 29  1  0     0  0
 39 30  1  0     0  0
  8  4  1  0     0  0
 20 21  1  0     0  0
 12 10  2  0     0  0
 25 15  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.67778070526608

><pIC50 value against TTDC00024>
8.22184874961636

$$$$

  SciTegic07061118172D

 36 40  0  0  0  0            999 V2000
   -4.2489  -20.3296    0.0000 C   0  0
   -4.2501  -21.1566    0.0000 C   0  0
   -3.5357  -21.5692    0.0000 C   0  0
   -2.8196  -21.1561    0.0000 C   0  0
   -2.8225  -20.3261    0.0000 C   0  0
   -3.5375  -19.9172    0.0000 C   0  0
   -2.1050  -21.5672    0.0000 N   0  0
   -3.5399  -19.0927    0.0000 N   0  0
   -2.8252  -18.6789    0.0000 C   0  0
   -2.8257  -17.8580    0.0000 C   0  0
   -3.5392  -17.4440    0.0000 O   0  0
   -4.2538  -17.8572    0.0000 C   0  0
   -4.2550  -18.6843    0.0000 C   0  0
   -4.9645  -21.5682    0.0000 N   0  0
   -5.6807  -21.1526    0.0000 C   0  0
   -6.3995  -21.5608    0.0000 C   0  0
   -6.4029  -22.3856    0.0000 O   0  0
   -5.6843  -22.8007    0.0000 C   0  0
   -4.9658  -22.3908    0.0000 C   0  0
   -1.3916  -21.1539    0.0000 C   0  0
   -0.6802  -21.5654    0.0000 N   0  0
    0.0327  -21.1528    0.0000 C   0  0
    0.0319  -20.3274    0.0000 C   0  0
   -0.6879  -19.9164    0.0000 C   0  0
   -1.3979  -20.3314    0.0000 N   0  0
   -0.6921  -19.0919    0.0000 N   0  0
    0.0199  -18.6759    0.0000 C   0  0
    1.4443  -17.8464    0.0000 C   0  0
    0.0145  -17.8555    0.0000 C   0  0
    0.7216  -17.4411    0.0000 C   0  0
    1.4479  -18.6717    0.0000 C   0  0
    0.7390  -19.0832    0.0000 C   0  0
   -1.4083  -18.6832    0.0000 C   0  0
    2.1634  -19.0816    0.0000 C   0  0
    2.1662  -19.9061    0.0000 O   0  0
    2.1547  -17.4281    0.0000 Cl  0  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  4  5  1  0
  7 20  1  0
  2  3  1  0
 20 21  2  0
  5  6  2  0
 21 22  1  0
  6  1  1  0
 22 23  2  0
  8 13  1  0
 23 24  1  0
  9 10  1  0
 24 25  2  0
 25 20  1  0
 10 11  1  0
 24 26  1  0
 11 12  1  0
 26 27  1  0
 27 32  2  0
 12 13  1  0
 31 28  2  0
 28 30  1  0
 29 27  1  0
 29 30  2  0
  1  2  2  0
  2 14  1  0
 31 32  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
 26 33  1  0
  6  8  1  0
 31 34  1  0
  8  9  1  0
 34 35  1  0
 28 36  1  0
M  END

><pIC50 value against TTDS00008>
7.65757731917779

><pIC50 value against TTDC00024>
7.2518119729938

$$$$

          11280715332D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    1.9125   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -2.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3917   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250   -1.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8750   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -3.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9542   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3542   -3.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4417    0.2458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9792   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -3.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4625   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6875   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7250   -3.3417    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  2  2  0     0  0
  6  3  2  0     0  0
  7  2  1  0     0  0
  8  4  1  0     0  0
  9  8  2  0     0  0
 10  3  1  0     0  0
 11 10  2  0     0  0
 12  7  1  0     0  0
 13 12  1  0     0  0
 14 13  2  0     0  0
 15  8  1  0     0  0
 16  9  1  0     0  0
 17 14  1  0     0  0
 18 20  1  0     0  0
 19 23  1  0     0  0
 20 12  2  0     0  0
 21 18  2  0     0  0
 22 16  1  0     0  0
 23 22  1  0     0  0
 24 15  1  0     0  0
 25 19  1  0     0  0
  9  6  1  0     0  0
  5 11  1  0     0  0
 21 14  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.30102999566398

><pIC50 value against TTDC00024>
5.15490195998574

$$$$

          11280715122D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    3.1542   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792   -2.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0375   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -2.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7167    0.8458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5542    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625    1.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500   -3.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2500   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3  2  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
 10 11  1  0     0  0
 11  2  1  0     0  0
 12 10  2  0     0  0
 13  4  1  0     0  0
 14 11  2  0     0  0
 15 18  1  0     0  0
 16  3  2  0     0  0
 17 15  2  0     0  0
 18 13  1  0     0  0
 19 20  2  0     0  0
 20 14  1  0     0  0
 21 15  1  0     0  0
 22  8  1  0     0  0
 23  9  1  0     0  0
 24 19  1  0     0  0
 25 24  1  0     0  0
 26 22  1  0     0  0
 27 23  1  0     0  0
  9  8  2  0     0  0
 26 27  1  0     0  0
  7 10  1  0     0  0
 19 12  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.42021640338319

><pIC50 value against TTDC00024>
5.96657624451305

$$$$

  SciTegic07061118172D

 35 39  0  0  0  0            999 V2000
   18.4447   -6.3306    0.0000 C   0  0
   18.4436   -7.1576    0.0000 C   0  0
   19.1581   -7.5702    0.0000 C   0  0
   19.8742   -7.1571    0.0000 C   0  0
   19.8714   -6.3270    0.0000 C   0  0
   19.1563   -5.9179    0.0000 C   0  0
   20.5891   -7.5683    0.0000 N   0  0
   19.1538   -5.0933    0.0000 N   0  0
   19.8687   -4.6796    0.0000 C   0  0
   19.8682   -3.8585    0.0000 C   0  0
   19.1546   -3.4445    0.0000 O   0  0
   18.4398   -3.8577    0.0000 C   0  0
   18.4387   -4.6850    0.0000 C   0  0
   17.7291   -7.5693    0.0000 N   0  0
   17.0127   -7.1536    0.0000 C   0  0
   16.3004   -7.5618    0.0000 C   0  0
   16.2955   -8.3869    0.0000 O   0  0
   17.0091   -8.8019    0.0000 C   0  0
   17.7277   -8.3920    0.0000 C   0  0
   21.3026   -7.1548    0.0000 C   0  0
   22.0140   -7.5665    0.0000 N   0  0
   22.7271   -7.1537    0.0000 C   0  0
   22.7262   -6.3282    0.0000 C   0  0
   22.0064   -5.9171    0.0000 C   0  0
   21.2963   -6.3323    0.0000 N   0  0
   22.0022   -5.0925    0.0000 N   0  0
   22.7142   -4.6766    0.0000 C   0  0
   24.1387   -3.8468    0.0000 C   0  0
   22.7089   -3.8560    0.0000 C   0  0
   23.4160   -3.4416    0.0000 C   0  0
   24.1425   -4.6724    0.0000 C   0  0
   23.4333   -5.0839    0.0000 C   0  0
   21.2859   -4.6839    0.0000 C   0  0
   23.4377   -5.9085    0.0000 C   0  0
   23.4082   -2.6170    0.0000 C   0  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  4  5  1  0
  7 20  1  0
  2  3  1  0
 20 21  2  0
  5  6  2  0
 21 22  1  0
  6  1  1  0
 22 23  2  0
  8 13  1  0
 23 24  1  0
  9 10  1  0
 24 25  2  0
 25 20  1  0
 10 11  1  0
 24 26  1  0
 11 12  1  0
 26 27  1  0
 27 32  2  0
 12 13  1  0
 31 28  2  0
 28 30  1  0
 29 27  1  0
 29 30  2  0
  1  2  2  0
  2 14  1  0
 31 32  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
 26 33  1  0
  6  8  1  0
 32 34  1  0
  8  9  1  0
 30 35  1  0
M  END

><pIC50 value against TTDS00008>
6.01547268665621

><pIC50 value against TTDC00024>
5.80134291304558

$$$$

          11280714502D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    4.2667  -15.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875  -15.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667  -16.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792  -14.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7500  -15.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042  -15.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7500  -16.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000  -14.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292  -15.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292  -16.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875  -13.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917  -16.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8042  -13.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125  -16.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792  -19.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8167  -14.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292  -13.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625  -13.4375    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7125  -16.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3292  -14.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125  -15.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8500  -13.4125    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.7125  -17.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667  -18.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042  -18.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917  -17.9375    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1917  -17.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917  -15.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667  -18.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042  -18.2292    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  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13 11  2  0     0  0
 14 12  2  0     0  0
 15 25  1  0     0  0
 16  8  2  0     0  0
 17 20  2  0     0  0
 18 11  1  0     0  0
 19 10  1  0     0  0
 20 16  1  0     0  0
 21  9  1  0     0  0
 22 17  1  0     0  0
 23 19  1  0     0  0
 24 29  1  0     0  0
 25 30  1  0     0  0
 26 27  1  0     0  0
 27 23  1  0     0  0
 28 21  1  0     0  0
 29 26  1  0     0  0
 30 26  1  0     0  0
 10  7  1  0     0  0
 14  6  1  0     0  0
 13 17  1  0     0  0
 24 15  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.39794000867204

><pIC50 value against TTDC00024>
5.56863623584101

$$$$

  SciTegic01061111512D

 40 44  0  0  0  0            999 V2000
   12.8420  -10.5610    0.0000 C   0  0
    7.8497  -14.2944    0.0000 N   0  0
    8.5662  -13.8810    0.0000 C   0  0
    8.5633  -13.0505    0.0000 N   0  0
    7.8479  -12.6414    0.0000 C   0  0
    7.8455  -11.8164    0.0000 O   0  0
    8.5587  -11.4017    0.0000 C   0  0
    7.1349  -13.8815    0.0000 C   0  0
    7.1315  -13.0526    0.0000 C   0  0
    6.3422  -12.7996    0.0000 N   0  0
    5.8576  -13.4722    0.0000 C   0  0
    6.3476  -14.1408    0.0000 C   0  0
    6.0841  -12.0160    0.0000 C   0  0
    9.2723  -11.8145    0.0000 C   0  0
    9.9850  -11.4006    0.0000 C   0  0
    9.9830  -10.5747    0.0000 C   0  0
    9.2623  -10.1645    0.0000 C   0  0
    8.5525  -10.5808    0.0000 C   0  0
    9.2569   -9.3395    0.0000 Cl  0  0
   10.6957  -10.1591    0.0000 N   0  0
   11.4119  -10.5685    0.0000 C   0  0
   12.1246  -10.1529    0.0000 N   0  0
   11.4155  -11.3935    0.0000 O   0  0
   12.8441  -11.3847    0.0000 C   0  0
   13.5607  -11.7928    0.0000 C   0  0
   14.2738  -11.3755    0.0000 C   0  0
   14.2658  -10.5459    0.0000 C   0  0
   13.5487  -10.1416    0.0000 C   0  0
   13.5655  -12.6178    0.0000 C   0  0
   12.8535  -13.0345    0.0000 F   0  0
   14.2824  -13.0260    0.0000 F   0  0
   13.5583  -13.4417    0.0000 F   0  0
   14.9914  -11.7825    0.0000 C   0  0
   15.7027  -11.3645    0.0000 N   0  0
   16.4168  -11.7751    0.0000 C   0  0
   17.1260  -11.3607    0.0000 C   0  0
   17.1239  -10.5353    0.0000 N   0  0
   16.4064  -10.1261    0.0000 C   0  0
   15.6910  -10.5423    0.0000 C   0  0
   17.8367  -10.1200    0.0000 C   0  0
  5  9  1  0
 16 20  1  0
  2  3  2  0
 20 21  1  0
  9 10  1  0
 21 22  1  0
 10 11  1  0
 21 23  2  0
 22  1  1  0
 11 12  2  0
  1 24  2  0
 12  8  1  0
 24 25  1  0
  5  6  1  0
 25 26  2  0
 10 13  1  0
 26 27  1  0
  8  2  1  0
 27 28  2  0
 28  1  1  0
  7 14  2  0
 25 29  1  0
  6  7  1  0
 29 30  1  0
 14 15  1  0
 29 31  1  0
  8  9  2  0
 29 32  1  0
 15 16  2  0
 26 33  1  0
  3  4  1  0
 33 34  1  0
 34 35  1  0
 16 17  1  0
 17 18  2  0
 18  7  1  0
  4  5  2  0
 34 39  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 17 19  1  0
 37 40  1  0
M  END

><pIC50 value against TTDS00008>
8.03151705144606

><pIC50 value against TTDC00024>
7.85387196432176

$$$$

  SciTegic01161211253D

 35 39  0  0  0  0            999 V2000
   -5.0514  -11.6750    0.0000 C   0  0
   -5.0526  -12.5023    0.0000 C   0  0
   -4.3378  -12.9152    0.0000 C   0  0
   -4.3396  -11.2622    0.0000 C   0  0
   -3.6242  -11.6713    0.0000 C   0  0
   -3.6239  -12.5024    0.0000 C   0  0
   -2.8335  -12.7590    0.0000 N   0  0
   -2.3451  -12.0865    0.0000 C   0  0
   -2.8339  -11.4143    0.0000 N   0  0
   -1.5201  -12.0862    0.0000 O   0  0
   -4.3420  -10.4372    0.0000 O   0  0
   -3.6288  -10.0226    0.0000 C   0  0
   -2.9116  -10.4374    0.0000 C   0  0
   -2.1989  -10.0235    0.0000 C   0  0
   -2.2009   -9.1976    0.0000 C   0  0
   -2.9216   -8.7874    0.0000 C   0  0
   -3.6314   -9.2037    0.0000 C   0  0
   -1.4834  -10.4342    0.0000 C   0  0
   -0.7699  -10.0199    0.0000 N   0  0
   -1.4813  -11.2592    0.0000 O   0  0
   -0.0544  -10.4306    0.0000 C   0  0
    0.0354  -11.2509    0.0000 C   0  0
    0.8428  -11.4204    0.0000 C   0  0
    1.2536  -10.7049    0.0000 N   0  0
    0.6999  -10.0933    0.0000 N   0  0
    0.8697   -9.2860    0.0000 C   0  0
    1.1803  -12.1733    0.0000 C   0  0
    0.6970  -12.8419    0.0000 C   0  0
    2.0010  -12.2575    0.0000 C   0  0
    1.5875  -12.8833    0.0000 C   0  0
    1.6529   -9.0314    0.0000 C   0  0
    1.8229   -8.2249    0.0000 C   0  0
    1.2083   -7.6733    0.0000 C   0  0
    0.4210   -7.9337    0.0000 C   0  0
    0.2547   -8.7396    0.0000 C   0  0
 16 17  2  0
 17 12  1  0
  7  8  1  0
 14 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 18 20  2  0
  4  1  1  0
 19 21  1  0
 21 22  2  0
  8 10  2  0
  5  6  1  0
  4 11  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
 11 12  1  0
 25 26  1  0
  2  3  1  0
 23 27  1  0
 12 13  2  0
 27 28  1  0
  3  6  2  0
 27 29  1  0
 13 14  1  0
 27 30  1  0
  1  2  2  0
 26 31  2  0
 14 15  2  0
 31 32  1  0
  5  4  2  0
 32 33  2  0
 15 16  1  0
 33 34  1  0
  6  7  1  0
 34 35  2  0
 35 26  1  0
M  END

><pIC50 value against TTDS00008>
5.86327943284359

><pIC50 value against TTDC00024>
5.37161106994969

$$$$

  SciTegic01091216402D

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

><pIC50 value against TTDS00008>
6.74472749489669

><pIC50 value against TTDC00024>
9.04575749056067

$$$$

          11280715462D 1   1.00000     0.00000     0

 43 46  0     0  0            999 V2000
    0.0000    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167    0.3875    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8583    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208    0.3958    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0000    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1458    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5833    0.3875    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7167    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8583    1.6333    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7208    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3000    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -0.8542    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1458    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167    2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -0.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1417    2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292    3.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3083    1.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1417   -0.4417    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.5750   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667    1.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4292    4.1042    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8625   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4375   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0208    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1500   -2.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7292    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8625   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1500   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417    4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4375   -4.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250   -4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -4.1625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 10  2  0     0  0
  8  3  1  0     0  0
  9  5  1  0     0  0
 10  4  1  0     0  0
 11 16  1  0     0  0
 12  5  2  0     0  0
 13 12  1  0     0  0
 14  8  1  0     0  0
 15  6  1  0     0  0
 16 13  2  0     0  0
 17  9  1  0     0  0
 18  9  2  0     0  0
 19  6  2  0     0  0
 20 22  2  0     0  0
 21 17  2  0     0  0
 22 18  1  0     0  0
 23 14  2  0     0  0
 24 15  1  0     0  0
 25  8  1  0     0  0
 26 22  1  0     0  0
 27 21  1  0     0  0
 28 25  1  0     0  0
 29 36  1  0     0  0
 30 14  1  0     0  0
 31 35  1  0     0  0
 32 24  1  0     0  0
 33 24  1  0     0  0
 34 24  1  0     0  0
 35 28  1  0     0  0
 36 31  1  0     0  0
 37 27  1  0     0  0
 38 26  1  0     0  0
 39 29  2  0     0  0
 40 29  1  0     0  0
 41 40  2  0     0  0
 42 39  1  0     0  0
 43 41  1  0     0  0
 13 10  1  0     0  0
 21 20  1  0     0  0
 11  3  2  0     0  0
 42 43  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.07572071393812

><pIC50 value against TTDC00024>
6.48148606012211

$$$$

  CDK    9/16/09,10:6

 28 31  0  0  0  0  0  0  0  0999 V2000
   -2.3764  -14.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776  -15.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6628  -15.9194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9463  -15.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9492  -14.6755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6646  -14.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6670  -13.4414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538  -13.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988  -13.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514  -12.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0632  -12.0301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696  -12.2041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722  -12.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2312  -15.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4826  -15.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977  -15.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943  -16.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086  -17.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6234  -16.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195  -15.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046  -15.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0911  -15.9201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051  -15.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5178  -15.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5227  -16.7386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087  -17.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0898  -16.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2390  -17.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  4 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
  8  9  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  2  3  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12  8  2  0  0  0  0 
  6  1  1  0  0  0  0 
 22 27  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  2 22  1  0  0  0  0 
 10 13  1  0  0  0  0 
 25 28  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.44369749923271

><pIC50 value against TTDC00024>
7.03151705144607

$$$$

          11280715462D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    0.1292   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -0.8875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5833   -0.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8500    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0083   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7250    0.3583    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7250   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0208   -3.3625    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.0208   -5.0167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5625    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0083    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -1.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8500   -2.3167    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4458   -0.8875    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7333   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7333   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292    2.0083    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.5625   -0.4667    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.7333   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7333   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0208   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4458   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3875   -3.0292    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  2  1  0     0  0
  6  4  1  0     0  0
  7  2  2  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10  6  2  0     0  0
 11 12  2  0     0  0
 12 10  1  0     0  0
 13 27  1  0     0  0
 14 22  1  0     0  0
 15  5  2  0     0  0
 16  5  1  0     0  0
 17  9  2  0     0  0
 18  8  2  0     0  0
 19  8  1  0     0  0
 20 12  1  0     0  0
 21 23  1  0     0  0
 22 24  1  0     0  0
 23 13  1  0     0  0
 24 13  1  0     0  0
 25 16  1  0     0  0
 26 15  1  0     0  0
 27 28  1  0     0  0
 28 33  1  0     0  0
 29 14  1  0     0  0
 30 31  1  0     0  0
 31 16  2  0     0  0
 32 15  1  0     0  0
 33 20  1  0     0  0
 34 19  1  0     0  0
 35 34  1  0     0  0
  7  9  1  0     0  0
 11 17  1  0     0  0
 32 30  2  0     0  0
 21 14  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.95860731484177

><pIC50 value against TTDC00024>
7.79588001734407

$$$$

          11280714502D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    4.9542  -16.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750  -15.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542  -16.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667  -15.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4375  -15.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917  -16.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4375  -16.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167  -16.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875  -14.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167  -16.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750  -14.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792  -16.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8375  -18.4042    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4917  -13.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000  -16.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000  -16.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5042  -15.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167  -14.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417  -17.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542  -18.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500  -13.9167    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4000  -17.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167  -14.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000  -15.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5375  -13.8917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.8792  -17.8125    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8792  -18.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625  -17.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3125  -18.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792  -16.0167    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  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8 10  2  0     0  0
  9  4  1  0     0  0
 10  5  1  0     0  0
 11  9  1  0     0  0
 12  3  1  0     0  0
 13 19  1  0     0  0
 14 11  2  0     0  0
 15 12  2  0     0  0
 16  8  1  0     0  0
 17  9  2  0     0  0
 18 23  2  0     0  0
 19 28  1  0     0  0
 20 27  1  0     0  0
 21 11  1  0     0  0
 22 16  1  0     0  0
 23 17  1  0     0  0
 24 10  1  0     0  0
 25 18  1  0     0  0
 26 22  1  0     0  0
 27 26  1  0     0  0
 28 26  1  0     0  0
 29 13  1  0     0  0
 30 24  1  0     0  0
  8  7  1  0     0  0
 15  6  1  0     0  0
 14 18  1  0     0  0
 20 13  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.82390874094432

><pIC50 value against TTDC00024>
5.36653154442041

$$$$

  CDK    9/16/09,9:55

 32 34  0  0  0  0  0  0  0  0999 V2000
    0.9407   -4.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7944   -3.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   -4.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081   -4.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2245   -4.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -3.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5063   -3.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9396   -4.7799    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.5038   -2.3039    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0798   -3.1293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3655   -3.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510   -3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371   -3.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6565   -4.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674   -4.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832   -4.7738    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596   -5.6029    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6523   -2.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672   -1.8887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9382   -1.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277   -4.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4882   -4.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013   -4.7869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9171   -4.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302   -4.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9200   -3.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3860   -4.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9360   -5.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5210   -5.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7147   -5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7567   -4.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0949   -4.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
  4  5  2  0  0  0  0 
 14 17  1  0  0  0  0 
  7  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
 12 18  1  0  0  0  0 
  5  6  1  0  0  0  0 
  1 21  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 22  2  0  0  0  0 
  3  4  1  0  0  0  0 
 22 23  1  0  0  0  0 
 11 12  2  0  0  0  0 
 23 24  1  0  0  0  0 
  6  7  2  0  0  0  0 
 24 25  1  0  0  0  0 
 12 13  1  0  0  0  0 
 24 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 13  1  2  0  0  0  0 
  7  2  1  0  0  0  0 
  1 14  1  0  0  0  0 
  2  3  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 25  2  0  0  0  0 
 14 15  2  0  0  0  0 
 28 31  1  0  0  0  0 
 15 11  1  0  0  0  0 
 31 32  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.52287874528034

><pIC50 value against TTDC00024>
5.69897000433602

$$$$

  CDK    9/16/09,9:56

 29 32  0  0  0  0  0  0  0  0999 V2000
   -4.2223   -6.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2234   -7.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5086   -7.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5104   -5.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -6.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7916   -7.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724   -7.6449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520   -7.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555   -6.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793   -5.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364   -7.6382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6474   -5.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073   -6.3150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5637   -5.1611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2427   -4.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6550   -5.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4762   -5.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860   -4.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4687   -4.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489   -4.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0838   -5.1537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8767   -3.5538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017   -3.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597   -2.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1186   -4.2605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097   -2.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9347   -2.8265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3427   -2.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517   -3.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0  0  0  0 
 14 12  2  0  0  0  0 
  9 12  1  0  0  0  0 
  1  2  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 21  1  0  0  0  0 
  9 10  2  0  0  0  0 
 19 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
  8 11  2  0  0  0  0 
 22 24  1  0  0  0  0 
 12 13  1  0  0  0  0 
 23 25  2  0  0  0  0 
 23 26  1  0  0  0  0 
  2  3  1  0  0  0  0 
 26 27  1  0  0  0  0 
  3  6  2  0  0  0  0 
 27 28  1  0  0  0  0 
 13 16  1  0  0  0  0 
 27 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.53760200210104

><pIC50 value against TTDC00024>
8.52287874528034

$$$$

  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 TTDC00024>
6.49485002168009

$$$$

  SciTegic04301217312D

 32 35  0  0  0  0            999 V2000
   24.2276   -0.6620    0.0000 C   0  0
   24.2264   -1.4888    0.0000 C   0  0
   24.9408   -1.9014    0.0000 C   0  0
   24.9390   -0.2495    0.0000 C   0  0
   25.6587   -1.4859    0.0000 C   0  0
   25.6538   -0.6583    0.0000 C   0  0
   26.3145   -2.0000    0.0000 N   0  0
   27.1246   -1.8071    0.0000 C   0  0
   27.4767   -1.0529    0.0000 C   0  0
   26.2961   -0.1355    0.0000 C   0  0
   27.1121   -0.3070    0.0000 C   0  0
   27.6666    0.3133    0.0000 C   0  0
   27.4063    1.1052    0.0000 N   0  0
   26.5863    1.2734    0.0000 C   0  0
   26.0354    0.6517    0.0000 N   0  0
   26.3257    2.0556    0.0000 N   0  0
   25.5180    2.2209    0.0000 C   0  0
   25.2627    3.0032    0.0000 C   0  0
   24.4559    3.1688    0.0000 C   0  0
   23.9079    2.5516    0.0000 C   0  0
   24.1724    1.7663    0.0000 C   0  0
   24.9786    1.6045    0.0000 C   0  0
   27.6454   -2.4461    0.0000 S   0  0
   23.6275    1.1476    0.0000 C   0  0
   22.8193    1.3101    0.0000 C   0  0
   22.2744    0.6914    0.0000 C   0  0
   21.4661    0.8539    0.0000 N   0  0
   20.9213    0.2351    0.0000 C   0  0
   21.2027    1.6351    0.0000 C   0  0
   25.8118    3.6182    0.0000 O   0  0
   26.6190    3.4501    0.0000 C   0  0
   23.5121   -1.9005    0.0000 Cl  0  0
 15 10  1  0
  5  7  1  0
 14 16  1  0
  1  2  2  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  6  4  2  0
 18 19  1  0
 11  9  1  0
 19 20  2  0
  8  9  1  0
 20 21  1  0
  4  1  1  0
 21 22  2  0
 22 17  1  0
  8 23  2  0
 10 11  2  0
 21 24  1  0
  2  3  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 12 13  2  0
 27 28  1  0
  6 10  1  0
 27 29  1  0
 13 14  1  0
 18 30  1  0
  3  5  2  0
 30 31  1  0
 14 15  2  0
  2 32  1  0
M  END

><pIC50 value against TTDS00008>
7.26760624017703

><pIC50 value against TTDC00024>
6

$$$$

          11280715462D 1   1.00000     0.00000     0

 44 47  0     0  0            999 V2000
    1.0875   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -1.5792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7708   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -1.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0875   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -1.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8042    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -0.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3667    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2125   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -2.8167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0583    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -2.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2292    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2208   -0.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2292   -2.4042    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.4875   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -0.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5167    2.1458    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3458   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9250   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583   -4.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8167   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583   -5.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292    2.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -7.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 10  2  0     0  0
  8  3  1  0     0  0
  9  5  1  0     0  0
 10  4  1  0     0  0
 11 16  1  0     0  0
 12  5  2  0     0  0
 13 12  1  0     0  0
 14  8  1  0     0  0
 15  6  1  0     0  0
 16 13  2  0     0  0
 17  9  1  0     0  0
 18  9  2  0     0  0
 19  6  2  0     0  0
 20 22  2  0     0  0
 21 17  2  0     0  0
 22 18  1  0     0  0
 23 14  2  0     0  0
 24 15  1  0     0  0
 25  8  1  0     0  0
 26 22  1  0     0  0
 27 21  1  0     0  0
 28 34  1  0     0  0
 29 14  1  0     0  0
 30 35  1  0     0  0
 31 24  1  0     0  0
 32 24  1  0     0  0
 33 24  1  0     0  0
 34 30  1  0     0  0
 35 41  1  0     0  0
 36 27  1  0     0  0
 37 26  1  0     0  0
 38 28  2  0     0  0
 39 28  1  0     0  0
 40 25  1  0     0  0
 41 40  1  0     0  0
 42 39  2  0     0  0
 43 38  1  0     0  0
 44 42  1  0     0  0
 13 10  1  0     0  0
 20 21  1  0     0  0
 11  3  2  0     0  0
 43 44  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.17392519729917

><pIC50 value against TTDC00024>
5.61978875828839

$$$$

  CDK    9/16/09,9:56

 36 41  0  0  0  0  0  0  0  0999 V2000
   -2.0806   -1.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0818   -2.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669   -2.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3687   -1.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534   -1.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499   -2.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0692   -2.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7896   -2.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862   -1.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0624   -1.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5052   -2.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942   -1.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2489   -1.5983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5780   -0.4444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843   -0.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966   -0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6178   -0.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0277   -0.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103    0.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7905    0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0579   -0.4371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0184    1.1629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402    1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2481    1.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8347    2.5914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0087    2.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5962    1.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454    3.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952   -1.2751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -1.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2241   -1.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2206   -0.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9344   -0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6497   -0.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6469   -1.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9326   -1.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 21  1  0  0  0  0 
  9 10  2  0  0  0  0 
 19 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  1  0  0  0  0 
  8 11  2  0  0  0  0 
 12 13  1  0  0  0  0 
  2  3  1  0  0  0  0 
 22 27  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  3  6  2  0  0  0  0 
 25 28  1  0  0  0  0 
 13 16  1  0  0  0  0 
  1 29  1  0  0  0  0 
 15 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
 14 12  2  0  0  0  0 
 30 31  1  0  0  0  0 
  9 12  1  0  0  0  0 
 31 32  2  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
  5  4  2  0  0  0  0 
 33 34  2  0  0  0  0 
 15 16  2  0  0  0  0 
 34 35  1  0  0  0  0 
  4  1  1  0  0  0  0 
 35 36  2  0  0  0  0 
 36 31  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.67778070526608

><pIC50 value against TTDC00024>
8.09691001300806

$$$$

  SciTegic01061111512D

 40 44  0  0  0  0            999 V2000
    1.7336  -16.4319    0.0000 C   0  0
   -3.2586  -20.1652    0.0000 N   0  0
   -2.5422  -19.7519    0.0000 C   0  0
   -2.5450  -18.9213    0.0000 N   0  0
   -3.2604  -18.5122    0.0000 C   0  0
   -3.2629  -17.6872    0.0000 O   0  0
   -2.5496  -17.2726    0.0000 C   0  0
   -3.9734  -19.7523    0.0000 C   0  0
   -3.9768  -18.9234    0.0000 C   0  0
   -4.7662  -18.6705    0.0000 N   0  0
   -5.2507  -19.3431    0.0000 C   0  0
   -4.7607  -20.0116    0.0000 C   0  0
   -5.0243  -17.8869    0.0000 C   0  0
   -1.8361  -17.6853    0.0000 C   0  0
   -1.1233  -17.2714    0.0000 C   0  0
   -1.1253  -16.4455    0.0000 C   0  0
   -1.8461  -16.0353    0.0000 C   0  0
   -2.5559  -16.4516    0.0000 C   0  0
   -1.8514  -15.2103    0.0000 Cl  0  0
   -0.4127  -16.0299    0.0000 N   0  0
    0.3036  -16.4393    0.0000 C   0  0
    1.0163  -16.0238    0.0000 N   0  0
    0.3071  -17.2643    0.0000 O   0  0
    1.7358  -17.2556    0.0000 C   0  0
    2.4523  -17.6636    0.0000 C   0  0
    3.1654  -17.2463    0.0000 C   0  0
    3.1575  -16.4168    0.0000 C   0  0
    2.4404  -16.0125    0.0000 C   0  0
    2.4572  -18.4886    0.0000 C   0  0
    1.7452  -18.9053    0.0000 F   0  0
    3.1741  -18.8969    0.0000 F   0  0
    2.4500  -19.3125    0.0000 F   0  0
    3.8831  -17.6533    0.0000 O   0  0
    4.5943  -17.2353    0.0000 C   0  0
    5.3085  -17.6460    0.0000 C   0  0
    6.0176  -17.2315    0.0000 C   0  0
    6.0155  -16.4061    0.0000 N   0  0
    5.2981  -15.9970    0.0000 C   0  0
    4.5827  -16.4131    0.0000 C   0  0
    6.7284  -15.9908    0.0000 C   0  0
  5  9  1  0
 16 20  1  0
  2  3  2  0
 20 21  1  0
  9 10  1  0
 21 22  1  0
 10 11  1  0
 21 23  2  0
 22  1  1  0
 11 12  2  0
  1 24  2  0
 12  8  1  0
 24 25  1  0
  5  6  1  0
 25 26  2  0
 10 13  1  0
 26 27  1  0
  8  2  1  0
 27 28  2  0
 28  1  1  0
  7 14  2  0
 25 29  1  0
  6  7  1  0
 29 30  1  0
 14 15  1  0
 29 31  1  0
  8  9  2  0
 29 32  1  0
 15 16  2  0
 26 33  1  0
  3  4  1  0
 33 34  1  0
 34 35  1  0
 16 17  1  0
 17 18  2  0
 18  7  1  0
  4  5  2  0
 34 39  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 17 19  1  0
 37 40  1  0
M  END

><pIC50 value against TTDS00008>
7.92081875395237

><pIC50 value against TTDC00024>
6.56863623584101

$$$$

          11280715332D 1   1.00000     0.00000     0

 33 38  0     0  0            999 V2000
    1.4792   -1.4417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9792   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542    1.9333    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9750   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1250   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292    1.8333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7125   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1375   -0.3167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7208   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -4.2167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8458    0.1000    0.0000 C   0  0  3  0  0  0           0  0  0
    1.3792   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5708   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8333    0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3750    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -0.6250    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  2  1  0     0  0
  5  6  1  0     0  0
  6  4  2  0     0  0
  7  3  1  0     0  0
  8  9  1  0     0  0
  9  1  1  0     0  0
 10  5  1  0     0  0
 11 15  1  0     0  0
 12  6  1  0     0  0
 13  4  1  0     0  0
 14 13  1  0     0  0
 15  7  1  0     0  0
 16  9  2  0     0  0
 17  8  2  0     0  0
 18 10  2  0     0  0
 19  1  1  0     0  0
 20 22  2  0     0  0
 21 23  1  0     0  0
 22 16  1  0     0  0
 23 20  1  0     0  0
 24 19  1  0     0  0
 25 12  1  0     0  0
 26 14  1  0     0  0
 27 29  1  0     0  0
 28 21  1  0     0  0
 29 24  1  0     0  0
 30 28  1  0     0  0
 31 28  1  0     0  0
 32 25  2  0     0  0
 33 26  2  0     0  0
  3  8  1  0     0  0
  7  5  2  0     0  0
 17 20  1  0     0  0
 14 12  2  0     0  0
 10 11  1  0     0  0
 33 32  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.09691001300806

><pIC50 value against TTDC00024>
6.79048498545737

$$$$

  SciTegic01061111512D

 38 42  0  0  0  0            999 V2000
   12.6920   -4.3860    0.0000 C   0  0
    7.6997   -8.1194    0.0000 N   0  0
    8.4162   -7.7060    0.0000 C   0  0
    8.4133   -6.8755    0.0000 N   0  0
    7.6979   -6.4664    0.0000 C   0  0
    7.6955   -5.6414    0.0000 O   0  0
    8.4087   -5.2267    0.0000 C   0  0
    6.9849   -7.7065    0.0000 C   0  0
    6.9815   -6.8776    0.0000 C   0  0
    6.1922   -6.6246    0.0000 N   0  0
    5.7076   -7.2972    0.0000 C   0  0
    6.1976   -7.9658    0.0000 C   0  0
    5.9341   -5.8410    0.0000 C   0  0
    9.1223   -5.6395    0.0000 C   0  0
    9.8350   -5.2256    0.0000 C   0  0
    9.8330   -4.3997    0.0000 C   0  0
    9.1123   -3.9895    0.0000 C   0  0
    8.4025   -4.4058    0.0000 C   0  0
    9.1069   -3.1645    0.0000 Cl  0  0
   10.5457   -3.9841    0.0000 N   0  0
   11.2619   -4.3935    0.0000 C   0  0
   11.9746   -3.9779    0.0000 N   0  0
   11.2655   -5.2185    0.0000 O   0  0
   12.6941   -5.2097    0.0000 C   0  0
   13.4107   -5.6178    0.0000 C   0  0
   14.1238   -5.2005    0.0000 C   0  0
   14.1158   -4.3709    0.0000 C   0  0
   13.3987   -3.9666    0.0000 C   0  0
   13.4155   -6.4428    0.0000 C   0  0
   12.7035   -6.8595    0.0000 F   0  0
   14.1324   -6.8510    0.0000 F   0  0
   13.4083   -7.2667    0.0000 F   0  0
   14.8414   -5.6075    0.0000 N   0  0
   14.8415   -6.4298    0.0000 C   0  0
   15.5550   -6.8367    0.0000 C   0  0
   16.2687   -6.4223    0.0000 O   0  0
   16.2644   -5.5963    0.0000 C   0  0
   15.5462   -5.1848    0.0000 C   0  0
  4  5  2  0
 17 19  1  0
  5  9  1  0
 16 20  1  0
  2  3  2  0
 20 21  1  0
  9 10  1  0
 21 22  1  0
 10 11  1  0
 21 23  2  0
 22  1  1  0
 11 12  2  0
  1 24  2  0
 12  8  1  0
 24 25  1  0
  5  6  1  0
 25 26  2  0
 10 13  1  0
 26 27  1  0
  8  2  1  0
 27 28  2  0
 28  1  1  0
  7 14  2  0
 25 29  1  0
  6  7  1  0
 29 30  1  0
 14 15  1  0
 29 31  1  0
  8  9  2  0
 29 32  1  0
 15 16  2  0
 26 33  1  0
 33 34  1  0
  3  4  1  0
 16 17  1  0
 17 18  2  0
 18  7  1  0
 33 38  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
M  END

><pIC50 value against TTDS00008>
7.21467016498923

><pIC50 value against TTDC00024>
6.21467016498923

$$$$

          11280715472D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    2.8542    1.3208    0.0000 S   0  0  3  0  0  0           0  0  0
    0.7000   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167    0.0458    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6375   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0125   -1.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1417   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -1.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1417    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7833   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9750   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3208    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292    1.3208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6792    1.3208    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8542   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0458    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333    1.2458    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.8542   -1.9875    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0708   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5375   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1333    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5833    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417    2.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6583    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3833    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  2  2  0     0  0
  4  5  1  0     0  0
  5  2  1  0     0  0
  6 10  2  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10  8  1  0     0  0
 11 13  1  0     0  0
 12  4  1  0     0  0
 13 12  2  0     0  0
 14 11  1  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17 20  2  0     0  0
 18 14  2  0     0  0
 19  8  2  0     0  0
 20 19  1  0     0  0
 21  1  1  0     0  0
 22 18  1  0     0  0
 23 17  1  0     0  0
 24 26  1  0     0  0
 25 12  1  0     0  0
 26 25  2  0     0  0
 27 14  1  0     0  0
 28 18  1  0     0  0
 29 23  1  0     0  0
 30 21  1  0     0  0
 31 27  2  0     0  0
 32 31  1  0     0  0
 17  6  1  0     0  0
  7  4  2  0     0  0
 24 11  2  0     0  0
 32 28  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.4089353929735

><pIC50 value against TTDC00024>
5.95860731484178

$$$$

  CDK    9/16/09,9:20

 20 20  0  0  0  0  0  0  0  0999 V2000
   -4.0620    1.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0632    0.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3484    0.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319    0.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6348    1.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3502    2.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9219    2.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2059    1.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2028    0.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2034    0.1612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7780    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930    2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2231    1.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4961    3.0555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262    0.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9360    2.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    0.1669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6517    2.6480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7766    2.2186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3486   -0.2590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
  5  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  3  0  0  0  0 
  2 11  1  0  0  0  0 
  8 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 15 17  3  0  0  0  0 
 16 18  3  0  0  0  0 
  1 19  1  0  0  0  0 
  3 20  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.36653154442041

><pIC50 value against TTDC00024>
5.30980391997149

$$$$

  SciTegic01161211243D

 37 40  0  0  0  0            999 V2000
   10.0995  -21.5656    0.0000 N   0  0
    9.5385  -20.9605    0.0000 C   0  0
   10.9010  -21.3796    0.0000 C   0  0
    8.8088  -23.3271    0.0000 N   0  0
    9.0493  -22.5418    0.0000 C   0  0
    9.8527  -22.3541    0.0000 C   0  0
    3.7268  -27.8719    0.0000 C   0  0
    3.7255  -28.6940    0.0000 C   0  0
    4.4439  -29.1086    0.0000 C   0  0
    4.4419  -27.4619    0.0000 C   0  0
    5.1520  -27.8680    0.0000 C   0  0
    5.1523  -28.6941    0.0000 C   0  0
    5.9390  -28.9488    0.0000 N   0  0
    6.4217  -28.2896    0.0000 C   0  0
    5.9385  -27.6173    0.0000 C   0  0
    7.2457  -28.2938    0.0000 O   0  0
    6.1957  -26.8279    0.0000 C   0  0
    5.6395  -26.2150    0.0000 C   0  0
    5.8928  -25.4306    0.0000 C   0  0
    5.3374  -24.8226    0.0000 C   0  0
    4.5364  -24.9990    0.0000 C   0  0
    4.2805  -25.7802    0.0000 C   0  0
    4.8332  -26.3936    0.0000 C   0  0
    6.9956  -26.6557    0.0000 N   0  0
    7.2529  -25.8663    0.0000 C   0  0
    8.0474  -25.6963    0.0000 C   0  0
    8.3048  -24.9078    0.0000 C   0  0
    7.7528  -24.2985    0.0000 C   0  0
    6.9444  -24.4789    0.0000 C   0  0
    6.6957  -25.2582    0.0000 C   0  0
    3.0076  -29.1176    0.0000 C   0  0
    2.2848  -28.7037    0.0000 O   0  0
    3.0080  -29.9416    0.0000 O   0  0
    1.5730  -29.1225    0.0000 C   0  0
    7.9995  -23.5043    0.0000 C   0  0
    7.4367  -22.8966    0.0000 O   0  0
    9.3744  -23.9331    0.0000 C   0  0
  1  3  1  0
 18 19  2  0
 11 10  2  0
 19 20  1  0
 10  7  1  0
 20 21  2  0
 11 12  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 18  1  0
  6  1  1  0
 17 24  1  0
  1  2  1  0
 24 25  1  0
 25 26  2  0
  7  8  2  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
 13 14  1  0
 28 29  1  0
 14 15  1  0
 29 30  2  0
 30 25  1  0
 15 11  1  0
  8 31  1  0
  4  5  1  0
 31 32  1  0
 14 16  2  0
 31 33  2  0
  8  9  1  0
 32 34  1  0
 15 17  2  0
 28 35  1  0
  9 12  2  0
 35 36  2  0
 35  4  1  0
 17 18  1  0
  4 37  1  0
M  END

><pIC50 value against TTDS00008>
7.61978875828839

><pIC50 value against TTDC00024>
7.05551732784983

$$$$

  CDK    9/16/09,9:56

 30 34  0  0  0  0  0  0  0  0999 V2000
   10.9986   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974   -8.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7122   -9.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7104   -7.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4258   -7.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4292   -8.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484   -9.0782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8688   -8.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8654   -7.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1416   -7.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5844   -9.0716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5734   -7.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3281   -7.7483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6571   -6.5944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4635   -6.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8758   -7.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6970   -7.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1068   -6.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6895   -5.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8697   -5.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1370   -6.5871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4203   -6.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4218   -5.3563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7091   -4.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9945   -5.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9971   -6.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7143   -6.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5958   -5.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8208   -6.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6292   -5.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 12  2  0  0  0  0 
  9 12  1  0  0  0  0 
  1  2  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 21  1  0  0  0  0 
  9 10  2  0  0  0  0 
 22 21  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  1  0  0  0  0 
  8 11  2  0  0  0  0 
 12 13  1  0  0  0  0 
  2  3  1  0  0  0  0 
 22 27  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  3  6  2  0  0  0  0 
 23 28  1  0  0  0  0 
 13 16  1  0  0  0  0 
 26 29  1  0  0  0  0 
 15 14  1  0  0  0  0 
 30 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.76955107862173

><pIC50 value against TTDC00024>
6.72124639904717

$$$$

          11280715272D 1   1.00000     0.00000     0

 38 41  0     0  0            999 V2000
    2.6000   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -1.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8875   -1.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5917   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -0.3792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2583   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -2.8500    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4083   -4.1000    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3000    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7292    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -3.6750    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.8375   -4.9167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9750   -1.6250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0000    2.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4500   -0.3625    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6958   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6875   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4125   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1250   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9750   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1208   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8458   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042    2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  7  2  0     0  0
 11 17  1  0     0  0
 12 10  1  0     0  0
 13  5  1  0     0  0
 14 27  1  0     0  0
 15  6  1  0     0  0
 16  6  2  0     0  0
 17  9  2  0     0  0
 18  5  2  0     0  0
 19 20  2  0     0  0
 20 16  1  0     0  0
 21 15  2  0     0  0
 22 13  1  0     0  0
 23 33  1  0     0  0
 24 12  1  0     0  0
 25 21  1  0     0  0
 26 20  1  0     0  0
 27 28  1  0     0  0
 28 31  1  0     0  0
 29 14  1  0     0  0
 30 14  1  0     0  0
 31 24  1  0     0  0
 32 29  1  0     0  0
 33 30  1  0     0  0
 34 22  1  0     0  0
 35 22  1  0     0  0
 36 22  1  0     0  0
 37 25  1  0     0  0
 38 26  1  0     0  0
  7  9  1  0     0  0
 21 19  1  0     0  0
 12 11  2  0     0  0
 32 23  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.04575749056067

><pIC50 value against TTDC00024>
9

$$$$

  CDK    9/16/09,9:56

 29 33  0  0  0  0  0  0  0  0999 V2000
    5.8819    0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8807   -0.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5956   -1.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5938    0.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3091    0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3126   -0.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0317   -1.0365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7521   -0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7487    0.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0249    0.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4677   -1.0299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4567    0.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2114    0.2934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5405    1.4473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3468    1.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7591    0.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5803    0.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9902    1.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5728    2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7530    2.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0204    1.4546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9809    3.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8059    3.0597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2184    2.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0398    2.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4517    3.0661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0360    3.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2084    3.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2767    3.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0  0  0  0 
 14 12  2  0  0  0  0 
  9 12  1  0  0  0  0 
  1  2  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 21  1  0  0  0  0 
  9 10  2  0  0  0  0 
 19 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  8 11  2  0  0  0  0 
 12 13  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  6  2  0  0  0  0 
 23 28  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 13 16  1  0  0  0  0 
 26 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.56863623584101

><pIC50 value against TTDC00024>
8.04575749056067

$$$$

          11280715322D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    5.8542   -7.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -8.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -6.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -8.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0667   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5250   -7.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0750   -8.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0625   -6.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2375   -6.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8125   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -7.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -8.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3542   -9.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -3.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2292   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -3.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6417   -8.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -7.4917    0.0000 Br  0  0  0  0  0  0           0  0  0
    8.6042   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  1  2  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10  7  1  0     0  0
 11  8  1  0     0  0
 12  7  1  0     0  0
 13 18  1  0     0  0
 14  6  2  0     0  0
 15  2  2  0     0  0
 16  9  2  0     0  0
 17 13  2  0     0  0
 18 12  1  0     0  0
 19 14  1  0     0  0
 20 13  1  0     0  0
 21 19  2  0     0  0
 22 19  1  0     0  0
 23 10  1  0     0  0
  9  5  1  0     0  0
 16 21  1  0     0  0
 11 10  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.39794000867204

><pIC50 value against TTDC00024>
7.09691001300806

$$$$

  CDK    9/16/09,9:56

 29 33  0  0  0  0  0  0  0  0999 V2000
   -4.7723   -8.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7734   -9.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586   -9.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0604   -8.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450   -8.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3416   -9.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6224   -9.7324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020   -9.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9055   -8.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6293   -8.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864   -9.7257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1974   -8.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427   -8.4025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1137   -7.2486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3073   -7.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050   -7.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9262   -7.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3360   -7.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9187   -6.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0989   -6.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6338   -7.2412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3267   -5.6413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485   -5.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5564   -4.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -4.2128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3170   -4.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045   -4.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537   -3.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4882   -9.7309    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0  0  0  0 
 14 12  2  0  0  0  0 
  9 12  1  0  0  0  0 
  1  2  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 21  1  0  0  0  0 
  9 10  2  0  0  0  0 
 19 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  1  0  0  0  0 
  8 11  2  0  0  0  0 
 12 13  1  0  0  0  0 
  2  3  1  0  0  0  0 
 22 27  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  3  6  2  0  0  0  0 
 25 28  1  0  0  0  0 
 13 16  1  0  0  0  0 
  2 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.85387196432176

><pIC50 value against TTDC00024>
8.52287874528034

$$$$

  SciTegic01161211233D

 38 41  0  0  0  0            999 V2000
    1.7582  -22.2274    0.0000 N   0  0
    2.0008  -21.4411    0.0000 C   0  0
    2.3154  -22.8323    0.0000 C   0  0
   -4.3743  -27.7570    0.0000 C   0  0
   -4.3756  -28.5797    0.0000 C   0  0
   -3.6554  -28.9947    0.0000 C   0  0
   -3.6575  -27.3421    0.0000 C   0  0
   -2.9456  -27.7532    0.0000 C   0  0
   -2.9453  -28.5798    0.0000 C   0  0
   -2.1621  -28.8320    0.0000 N   0  0
   -1.6797  -28.1750    0.0000 C   0  0
   -2.1625  -27.5005    0.0000 C   0  0
   -0.8551  -28.1747    0.0000 O   0  0
   -1.9079  -26.7100    0.0000 C   0  0
   -2.4630  -26.0989    0.0000 C   0  0
   -2.2078  -25.3135    0.0000 C   0  0
   -2.7620  -24.7071    0.0000 C   0  0
   -3.5683  -24.8817    0.0000 C   0  0
   -3.8217  -25.6640    0.0000 C   0  0
   -3.2656  -26.2757    0.0000 C   0  0
   -1.1025  -26.5397    0.0000 N   0  0
   -0.8479  -25.7492    0.0000 C   0  0
   -0.0524  -25.5765    0.0000 C   0  0
    0.2023  -24.7870    0.0000 C   0  0
   -0.3487  -24.1793    0.0000 C   0  0
   -1.1534  -24.3579    0.0000 C   0  0
   -1.4040  -25.1427    0.0000 C   0  0
   -5.0952  -29.0036    0.0000 C   0  0
   -5.8196  -28.5893    0.0000 O   0  0
   -5.0947  -29.8282    0.0000 O   0  0
   -6.5318  -29.0084    0.0000 C   0  0
   -0.0991  -23.3872    0.0000 N   0  0
    0.7096  -23.2027    0.0000 C   0  0
   -0.6625  -22.7796    0.0000 S   0  0
    0.9566  -22.4105    0.0000 C   0  0
   -1.2525  -22.1896    0.0000 C   0  0
   -0.0757  -22.1851    0.0000 O   0  0
   -1.2445  -23.3789    0.0000 O   0  0
 18 19  1  0
  5  6  1  0
 19 20  2  0
 20 15  1  0
  6  9  2  0
 14 21  1  0
  9 10  1  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
 11 12  1  0
 23 24  1  0
 12  8  1  0
 24 25  2  0
  1  2  1  0
 25 26  1  0
 11 13  2  0
 26 27  2  0
 27 22  1  0
  8  7  2  0
  5 28  1  0
 12 14  2  0
 28 29  1  0
  7  4  1  0
 28 30  2  0
 14 15  1  0
 29 31  1  0
  8  9  1  0
 25 32  1  0
 15 16  2  0
 32 33  1  0
 32 34  1  0
 16 17  1  0
 33 35  1  0
 35  1  1  0
  4  5  2  0
 34 36  1  0
 17 18  2  0
 34 37  2  0
  1  3  1  0
 34 38  2  0
M  END

><pIC50 value against TTDS00008>
7.63827216398241

><pIC50 value against TTDC00024>
7.60205999132796

$$$$

  Mrv0541 04051115152D          

 29 31  0  0  0  0            999 V2000
   -5.0095   -4.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2951   -4.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806   -4.7790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806   -5.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2951   -6.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8661   -4.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1516   -4.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4372   -4.3665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7227   -4.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7227   -5.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082   -4.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454   -4.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170   -5.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0780   -3.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5351   -2.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850   -3.3745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975   -4.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1180   -4.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6029   -3.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4279   -3.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9799   -4.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869   -3.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3389   -4.5624    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0418   -3.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898   -2.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828   -2.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0154   -2.2382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3479   -2.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633   -2.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 12  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 26  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  2  0  0  0  0
M  END

><pIC50 value against TTDS00008>
7.56863623584101

><pIC50 value against TTDC00024>
6.76955107862173

$$$$

          11280715452D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
   -0.2583    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -0.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4625    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6833    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6833    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3958   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1125    0.8333    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1125    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1750    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4625    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3958    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -0.4125    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.8333   -0.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1750    0.0083    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.2583    2.4833    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.4083   -3.7125    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8917    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1750    2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6875   -4.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1208   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4083   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8333   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1208   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1208   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6875   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1208   -4.9542    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  1  0     0  0
  5  7  1  0     0  0
  6  1  2  0     0  0
  7  6  1  0     0  0
  8  5  2  0     0  0
  9 13  1  0     0  0
 10  9  2  0     0  0
 11  4  2  0     0  0
 12  4  1  0     0  0
 13  7  2  0     0  0
 14  2  1  0     0  0
 15 10  1  0     0  0
 16 11  1  0     0  0
 17 12  1  0     0  0
 18 24  1  0     0  0
 19 21  1  0     0  0
 20 11  1  0     0  0
 21 12  2  0     0  0
 22 18  1  0     0  0
 23 18  1  0     0  0
 24 26  1  0     0  0
 25 15  1  0     0  0
 26 27  1  0     0  0
 27 25  1  0     0  0
 28 22  1  0     0  0
 29 23  1  0     0  0
  5  3  1  0     0  0
 20 19  2  0     0  0
  8 10  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.92081875395237

><pIC50 value against TTDC00024>
6.45593195564972

$$$$

          11280715462D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
   -0.5083   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2250   -1.5917    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6500   -1.5917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9375   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2125   -1.6000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5083   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9375   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3708   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2125   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2250    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3708   -0.3542    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6583   -4.0792    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.2250   -4.9042    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6500    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -2.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9250   -2.8417    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.0958   -1.6000    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2250   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6583   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -0.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9167    2.1250    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3708   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3708   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0833   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292    2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  4  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10  5  1  0     0  0
 11  6  2  0     0  0
 12 15  1  0     0  0
 13 30  1  0     0  0
 14 25  1  0     0  0
 15  7  2  0     0  0
 16  8  2  0     0  0
 17  8  1  0     0  0
 18 19  1  0     0  0
 19 17  2  0     0  0
 20 16  1  0     0  0
 21 10  2  0     0  0
 22 10  1  0     0  0
 23  9  1  0     0  0
 24 26  1  0     0  0
 25 27  1  0     0  0
 26 13  1  0     0  0
 27 13  1  0     0  0
 28 20  1  0     0  0
 29 19  1  0     0  0
 30 31  1  0     0  0
 31 33  1  0     0  0
 32 14  1  0     0  0
 33 23  1  0     0  0
 34 22  1  0     0  0
 35 28  1  0     0  0
 36 29  1  0     0  0
 37 34  1  0     0  0
  7  4  1  0     0  0
 20 18  2  0     0  0
 12  9  2  0     0  0
 14 24  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.20760831050175

><pIC50 value against TTDC00024>
7.82390874094432

$$$$

          11280715322D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    6.7625   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4750   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4750   -3.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0500   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -4.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0500   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -4.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1875   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -5.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3292   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4750   -6.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9000   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9000   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -1.9000    0.0000 F   0  0  0  0  0  0           0  0  0
    4.6125   -6.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6167   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -4.3917    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3292   -1.9042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.1792   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -4.8042    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  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8 14  2  0     0  0
  9  4  1  0     0  0
 10 27  1  0     0  0
 11  5  1  0     0  0
 12 11  2  0     0  0
 13  9  1  0     0  0
 14 10  1  0     0  0
 15  3  1  0     0  0
 16 13  2  0     0  0
 17 15  2  0     0  0
 18 19  2  0     0  0
 19 10  1  0     0  0
 20  9  2  0     0  0
 21 24  2  0     0  0
 22 13  1  0     0  0
 23 12  1  0     0  0
 24 20  1  0     0  0
 25 11  1  0     0  0
 26 21  1  0     0  0
 27 28  1  0     0  0
 28 23  1  0     0  0
 29 25  1  0     0  0
 12  7  1  0     0  0
  6 17  1  0     0  0
 21 16  1  0     0  0
 18  8  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.39794000867204

><pIC50 value against TTDC00024>
5.58502665202918

$$$$

  SciTegic07061118172D

 34 38  0  0  0  0            999 V2000
   18.4691    0.1624    0.0000 C   0  0
   18.4679   -0.6643    0.0000 C   0  0
   19.1823   -1.0770    0.0000 C   0  0
   19.8982   -0.6639    0.0000 C   0  0
   19.8953    0.1661    0.0000 C   0  0
   19.1805    0.5749    0.0000 C   0  0
   20.6128   -1.0750    0.0000 N   0  0
   19.1780    1.3993    0.0000 N   0  0
   19.8926    1.8129    0.0000 C   0  0
   19.8921    2.6338    0.0000 C   0  0
   19.1788    3.0478    0.0000 O   0  0
   18.4642    2.6347    0.0000 C   0  0
   18.4630    1.8075    0.0000 C   0  0
   17.7537   -1.0761    0.0000 N   0  0
   17.0375   -0.6604    0.0000 C   0  0
   16.3253   -1.0686    0.0000 C   0  0
   16.3204   -1.8933    0.0000 O   0  0
   17.0339   -2.3083    0.0000 C   0  0
   17.7523   -1.8985    0.0000 C   0  0
   21.3261   -0.6616    0.0000 C   0  0
   22.0374   -1.0732    0.0000 N   0  0
   22.7502   -0.6605    0.0000 C   0  0
   22.7494    0.1648    0.0000 C   0  0
   22.0297    0.5757    0.0000 C   0  0
   21.3199    0.1607    0.0000 N   0  0
   22.0255    1.4001    0.0000 N   0  0
   22.7374    1.8159    0.0000 C   0  0
   24.1617    2.6455    0.0000 C   0  0
   22.7322    2.6364    0.0000 C   0  0
   23.4391    3.0507    0.0000 C   0  0
   24.1655    1.8201    0.0000 C   0  0
   23.4564    1.4087    0.0000 C   0  0
   21.3095    1.8086    0.0000 C   0  0
   23.4607    0.5843    0.0000 C   0  0
  8  9  1  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  4  5  1  0
  7 20  1  0
  2  3  1  0
 20 21  2  0
  5  6  2  0
 21 22  1  0
  6  1  1  0
 22 23  2  0
  8 13  1  0
 23 24  1  0
  9 10  1  0
 24 25  2  0
 25 20  1  0
 10 11  1  0
 24 26  1  0
 11 12  1  0
 26 27  1  0
 27 32  2  0
 12 13  1  0
 31 28  2  0
 28 30  1  0
 29 27  1  0
 29 30  2  0
  1  2  2  0
  2 14  1  0
 31 32  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
 26 33  1  0
  6  8  1  0
 32 34  1  0
M  END

><pIC50 value against TTDS00008>
7.03621217265444

><pIC50 value against TTDC00024>
6.1791420105603

$$$$

          11280715472D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    4.2750   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -3.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7542   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9542   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9667   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1750   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2542   -3.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2500   -1.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1667   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -1.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1042   -2.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8167   -1.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5042   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042    0.2083    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2417    0.2125    0.0000 F   0  0  0  0  0  0           0  0  0
   10.5375   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7500   -3.6417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7000   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2500   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -4.1292    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 17  1  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11  5  2  0     0  0
 12  9  1  0     0  0
 13  3  1  0     0  0
 14  5  1  0     0  0
 15 10  1  0     0  0
 16 14  1  0     0  0
 17 16  2  0     0  0
 18 21  1  0     0  0
 19  8  1  0     0  0
 20 13  2  0     0  0
 21 22  2  0     0  0
 22 16  1  0     0  0
 23  4  1  0     0  0
 24 19  2  0     0  0
 25 19  1  0     0  0
 26 15  1  0     0  0
 27 18  1  0     0  0
 28 22  1  0     0  0
 29 25  1  0     0  0
 30 26  1  0     0  0
 31 23  1  0     0  0
 32 23  1  0     0  0
 33 29  1  0     0  0
 34 30  1  0     0  0
 35 30  1  0     0  0
  2  3  1  0     0  0
 15 12  2  0     0  0
 11 20  1  0     0  0
 18  8  2  0     0  0
M  END

><pIC50 value against TTDS00008>
8.67778070526608

><pIC50 value against TTDC00024>
8.18045606445813

$$$$

  CDK    9/16/09,9:56

 30 34  0  0  0  0  0  0  0  0999 V2000
   -5.0681    0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0693   -0.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3544   -1.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3562    0.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6409    0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6374   -0.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183   -1.1657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1979   -0.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013    0.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9251    0.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4823   -1.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4933    0.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7386    0.1642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4095    1.3181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6032    1.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1909    0.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6303    0.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0402    1.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6228    2.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1970    2.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9296    1.3254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309    2.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559    2.9305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139    3.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2684    2.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0898    2.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017    2.9369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0860    3.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584    3.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3267    2.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 12  2  0  0  0  0 
  9 12  1  0  0  0  0 
  1  2  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 21  1  0  0  0  0 
  9 10  2  0  0  0  0 
 19 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
  8 11  2  0  0  0  0 
 22 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 12 13  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  6  2  0  0  0  0 
 13 16  1  0  0  0  0 
 23 29  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 15 14  1  0  0  0  0 
 27 30  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.58502665202918

><pIC50 value against TTDC00024>
8

$$$$

          11280714462D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    3.1500   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -1.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3292   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -3.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1417   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042    0.1833    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5708   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -2.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4417    1.1333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5708   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792    0.2958    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2833   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958   -1.7375    0.0000 F   0  0  0  0  0  0           0  0  0
    5.8667    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167    1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  2  0     0  0
  3  8  2  0     0  0
  4  1  2  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10  3  1  0     0  0
 11 10  1  0     0  0
 12  1  1  0     0  0
 13 12  1  0     0  0
 14 10  2  0     0  0
 15  5  2  0     0  0
 16 12  2  0     0  0
 17 11  2  0     0  0
 18 26  1  0     0  0
 19 14  1  0     0  0
 20 13  1  0     0  0
 21  4  1  0     0  0
 22  7  1  0     0  0
 23 19  2  0     0  0
 24 19  1  0     0  0
 25 20  1  0     0  0
 26 29  2  0     0  0
 27 28  1  0     0  0
 28 25  2  0     0  0
 29 25  1  0     0  0
  2  6  1  0     0  0
 27 18  2  0     0  0
 11  9  1  0     0  0
 23 17  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.79588001734407

><pIC50 value against TTDC00024>
5.50863830616573

$$$$

  SciTegic11081110012D

 42 45  0  0  0  0            999 V2000
   15.3027   -2.7583    0.0000 C   0  0
   15.3016   -3.5857    0.0000 C   0  0
   16.0164   -3.9985    0.0000 C   0  0
   16.7328   -3.5852    0.0000 C   0  0
   16.7300   -2.7547    0.0000 C   0  0
   16.0146   -2.3455    0.0000 C   0  0
   14.5798   -2.3293    0.0000 C   0  0
   16.0135   -1.5192    0.0000 C   0  0
   16.0154   -0.6952    0.0000 C   0  0
   16.0173    0.1298    0.0000 C   0  0
   17.4480   -3.9966    0.0000 C   0  0
   17.4492   -4.8216    0.0000 O   0  0
   18.1618   -3.5829    0.0000 N   0  0
   18.8769   -3.9943    0.0000 C   0  0
   18.8735   -4.8178    0.0000 C   0  0
   19.5878   -5.2291    0.0000 C   0  0
   20.3026   -4.8154    0.0000 C   0  0
   20.2986   -3.9861    0.0000 C   0  0
   19.5838   -3.5785    0.0000 C   0  0
   19.5887   -6.0541    0.0000 C   0  0
   18.8747   -6.4673    0.0000 F   0  0
   20.3036   -6.4658    0.0000 F   0  0
   19.5833   -6.8750    0.0000 F   0  0
   21.0183   -5.2258    0.0000 C   0  0
   21.7315   -4.8112    0.0000 N   0  0
   22.4430   -5.2245    0.0000 C   0  0
   23.1541   -4.8135    0.0000 C   0  0
   23.1560   -3.9881    0.0000 N   0  0
   22.4405   -3.5755    0.0000 C   0  0
   21.7231   -3.9882    0.0000 C   0  0
   23.8708   -3.5762    0.0000 C   0  0
   16.6867    0.6185    0.0000 C   0  0
   16.4336    1.4038    0.0000 N   0  0
   15.6085    1.4057    0.0000 C   0  0
   15.3519    0.6216    0.0000 N   0  0
   14.5660    0.3708    0.0000 C   0  0
   15.1251    2.0742    0.0000 C   0  0
   15.4623    2.8271    0.0000 N   0  0
   14.3044    1.9898    0.0000 O   0  0
   24.5850   -3.9894    0.0000 C   0  0
   25.2998   -3.5775    0.0000 O   0  0
   14.9789    3.4956    0.0000 C   0  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 20 22  1  0
  4 11  1  0
 20 23  1  0
  5  6  2  0
 17 24  1  0
 11 12  2  0
 24 25  1  0
 25 26  1  0
  6  1  1  0
 11 13  1  0
  1  2  2  0
 13 14  1  0
  1  7  1  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 14 15  2  0
 28 31  1  0
 10 32  2  0
  3  4  2  0
 15 16  1  0
  6  8  1  0
 16 17  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 10  1  0
 35 36  1  0
 17 18  1  0
 34 37  1  0
  8  9  3  0
 37 38  1  0
 18 19  2  0
 37 39  2  0
 19 14  1  0
 31 40  1  0
  4  5  1  0
 40 41  1  0
 16 20  1  0
 38 42  1  0
M  END

><pIC50 value against TTDS00008>
8.63827216398241

><pIC50 value against TTDC00024>
8.74472749489669

$$$$

          11280715462D 1   1.00000     0.00000     0

 40 43  0     0  0            999 V2000
    2.0000    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -0.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2792   -0.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0000    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583    0.9125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8583    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -1.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5625   -4.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7167    2.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -1.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1417    2.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292    2.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -1.1625    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9917   -4.8792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5833   -0.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4292    3.3958    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8667    0.9083    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1500   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5625   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5625   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5750   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    3.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8625   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8625   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  7  2  0     0  0
 11 17  1  0     0  0
 12 10  1  0     0  0
 13  5  1  0     0  0
 14 27  1  0     0  0
 15  6  1  0     0  0
 16  6  2  0     0  0
 17  9  2  0     0  0
 18  5  2  0     0  0
 19 21  2  0     0  0
 20 15  2  0     0  0
 21 16  1  0     0  0
 22 13  1  0     0  0
 23 30  1  0     0  0
 24 12  1  0     0  0
 25 20  1  0     0  0
 26 21  1  0     0  0
 27 38  1  0     0  0
 28 14  1  0     0  0
 29 14  1  0     0  0
 30 29  1  0     0  0
 31 28  1  0     0  0
 32 22  1  0     0  0
 33 22  1  0     0  0
 34 22  1  0     0  0
 35 24  1  0     0  0
 36 26  1  0     0  0
 37 25  1  0     0  0
 38 40  1  0     0  0
 39 35  1  0     0  0
 40 39  1  0     0  0
  9  7  1  0     0  0
 19 20  1  0     0  0
 11 12  2  0     0  0
 31 23  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.15490195998574

><pIC50 value against TTDC00024>
9.30102999566398

$$$$

          11280714502D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    4.2667  -15.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875  -15.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667  -16.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792  -14.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7500  -15.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042  -15.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7500  -16.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000  -14.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292  -15.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292  -16.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875  -13.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917  -16.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1792  -19.1292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8042  -13.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125  -16.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167  -14.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292  -13.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667  -18.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042  -18.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625  -13.4375    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7125  -16.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3292  -14.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125  -15.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8500  -13.4125    0.0000 Br  0  0  0  0  0  0           0  0  0
    1.6667  -18.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042  -18.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917  -17.9375    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7125  -17.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792  -19.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917  -17.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917  -15.5417    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  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13 19  1  0     0  0
 14 11  2  0     0  0
 15 12  2  0     0  0
 16  8  2  0     0  0
 17 22  2  0     0  0
 18 25  1  0     0  0
 19 26  1  0     0  0
 20 11  1  0     0  0
 21 10  1  0     0  0
 22 16  1  0     0  0
 23  9  1  0     0  0
 24 17  1  0     0  0
 25 27  1  0     0  0
 26 27  1  0     0  0
 27 30  1  0     0  0
 28 21  1  0     0  0
 29 13  1  0     0  0
 30 28  1  0     0  0
 31 23  1  0     0  0
 10  7  1  0     0  0
 15  6  1  0     0  0
 14 17  1  0     0  0
 18 13  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.22184874961636

><pIC50 value against TTDC00024>
5.67778070526608

$$$$

  CDK    9/16/09,9:56

 28 32  0  0  0  0  0  0  0  0999 V2000
   -4.9181  -14.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9193  -15.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2044  -15.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2062  -14.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4909  -14.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4874  -15.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7683  -15.6865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479  -15.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513  -14.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7751  -14.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323  -15.6799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433  -14.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5886  -14.3566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2595  -13.2027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4532  -13.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409  -13.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803  -13.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902  -13.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7728  -12.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470  -12.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796  -13.1954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964  -12.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5009  -11.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7907  -11.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7932  -10.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081  -10.3139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2221  -10.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2213  -11.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 16  1  0  0  0  0 
 15 14  1  0  0  0  0 
 14 12  2  0  0  0  0 
  9 12  1  0  0  0  0 
  1  2  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 21  1  0  0  0  0 
  9 10  2  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  8 11  2  0  0  0  0 
 12 13  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  6  2  0  0  0  0 
 23 28  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.0268721464003

><pIC50 value against TTDC00024>
6.25963731050576

$$$$

  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 TTDC00024>
5

$$$$

  CDK    9/16/09,9:56

 30 34  0  0  0  0  0  0  0  0999 V2000
    2.3527  -15.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516  -15.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0664  -16.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646  -14.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800  -15.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7834  -15.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5026  -16.3574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2230  -15.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2195  -15.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4957  -14.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9386  -16.3507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9276  -14.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6823  -15.0275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0113  -13.8736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8177  -13.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2300  -14.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0512  -14.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4610  -13.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0437  -12.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2239  -12.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4912  -13.8662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4517  -12.2663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2735  -12.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6814  -11.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2680  -10.8378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4420  -10.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0295  -11.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6787  -10.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6368  -16.3559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0621  -13.8789    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 14 12  2  0  0  0  0 
  9 12  1  0  0  0  0 
  1  2  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 21  1  0  0  0  0 
  9 10  2  0  0  0  0 
 19 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  1  0  0  0  0 
  8 11  2  0  0  0  0 
 12 13  1  0  0  0  0 
  2  3  1  0  0  0  0 
 22 27  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  3  6  2  0  0  0  0 
 25 28  1  0  0  0  0 
 13 16  1  0  0  0  0 
  2 29  1  0  0  0  0 
 15 14  1  0  0  0  0 
  4 30  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.88605664769316

><pIC50 value against TTDC00024>
7.52287874528034

$$$$

  CDK    9/16/09,10:6

 35 39  0  0  0  0  0  0  0  0999 V2000
   -4.2154   -1.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2166   -2.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5022   -2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7862   -2.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7891   -1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5040   -1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5065   -0.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7937   -0.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2217   -0.0102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242    0.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6399    2.0847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8922    1.2998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8153    2.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5536    1.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7268    1.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4775    2.0978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1503    2.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955    2.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0784    1.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305    3.1667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2433    1.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6262    0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198    1.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013    1.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2668    2.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6448    3.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343    2.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4996   -3.7201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2155   -4.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2177   -4.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5056   -5.3681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897   -4.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7858   -4.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5090   -6.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0 
 17 13  1  0  0  0  0 
 16 18  1  0  0  0  0 
  7  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  2  0  0  0  0 
  9 10  1  0  0  0  0 
 19 21  1  1  0  0  0 
 10 14  1  0  0  0  0 
 21 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 19 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  2  0  0  0  0 
 13 11  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
 12 10  2  0  0  0  0 
 26 27  1  0  0  0  0 
 13 14  2  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
 29 30  1  0  0  0  0 
  6  1  1  0  0  0  0 
  1  2  2  0  0  0  0 
  6  7  1  0  0  0  0 
  3  4  2  0  0  0  0 
  7  8  2  0  0  0  0 
 14 15  1  0  0  0  0 
 29 34  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
  3 29  1  0  0  0  0 
 15 16  1  0  0  0  0 
 32 35  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.36451625318509

><pIC50 value against TTDC00024>
7.32790214206428

$$$$

  SciTegic12111210002D

 29 33  0  0  0  0            999 V2000
   -1.4042   -0.5208    0.0000 C   0  0
   -0.5792   -0.5208    0.0000 C   0  0
   -1.8167    0.1917    0.0000 C   0  0
   -1.8167   -1.2375    0.0000 C   0  0
   -2.6417    0.1917    0.0000 C   0  0
   -0.0958   -1.1917    0.0000 N   0  0
   -2.6417   -1.2375    0.0000 N   0  0
   -0.0958    0.1458    0.0000 N   0  0
   -3.0542   -0.5208    0.0000 C   0  0
    0.6875   -0.1083    0.0000 C   0  0
    2.8333    0.3042    0.0000 N   0  0
    0.6875   -0.9333    0.0000 C   0  0
    1.4042    0.3042    0.0000 C   0  0
    2.1167   -0.1083    0.0000 C   0  0
    4.2625    1.1292    0.0000 N   0  0
   -3.0542    0.9083    0.0000 C   0  0
   -1.4042   -1.9500    0.0000 O   0  0
   -1.4042    0.9083    0.0000 N   0  0
    3.5458   -0.1083    0.0000 C   0  0
    2.8333    1.1292    0.0000 C   0  0
    1.4042   -1.3458    0.0000 C   0  0
    2.1167   -0.9333    0.0000 C   0  0
    3.5458    1.5417    0.0000 C   0  0
    4.2625    0.3042    0.0000 C   0  0
   -2.6417    1.6208    0.0000 F   0  0
   -3.8792   -0.5208    0.0000 C   0  0
    4.9750    1.5417    0.0000 C   0  0
   -4.2917    0.1917    0.0000 C   0  0
   -3.8792    0.9083    0.0000 C   0  0
  2  1  1  0
  3  1  2  0
  4  1  1  0
  5  3  1  0
  6  2  2  0
  7  4  1  0
  8  2  1  0
  9  5  2  0
 10  8  1  0
 11 14  1  0
 12  6  1  0
 13 10  2  0
 14 13  1  0
 15 23  1  0
 16  5  1  0
 17  4  2  0
 18  3  1  0
 19 11  1  0
 20 11  1  0
 21 12  2  0
 22 21  1  0
 23 20  1  0
 24 19  1  0
 25 16  1  0
 26  9  1  0
 27 15  1  0
 28 29  1  0
 29 16  2  0
 10 12  1  0
  7  9  1  0
 22 14  2  0
 28 26  2  0
 24 15  1  0
M  END

><pIC50 value against TTDS00008>
7.33724216831843

><pIC50 value against TTDC00024>
7.95860731484177

$$$$

          11280715472D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    4.2750   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -3.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7542   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9542   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3917   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1750   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1667   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2542   -3.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2500   -1.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9625   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -1.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1042   -2.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8167   -1.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5042   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1042    0.2083    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2417    0.2125    0.0000 F   0  0  0  0  0  0           0  0  0
   10.5375   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0542   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7500   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5875   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2500   -1.0250    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  1  1  0     0  0
  6  2  1  0     0  0
  7  1  2  0     0  0
  8  5  1  0     0  0
  9  5  2  0     0  0
 10 17  1  0     0  0
 11  9  1  0     0  0
 12  8  1  0     0  0
 13  6  2  0     0  0
 14  3  1  0     0  0
 15  6  1  0     0  0
 16 15  1  0     0  0
 17 16  2  0     0  0
 18 21  1  0     0  0
 19 10  1  0     0  0
 20 14  2  0     0  0
 21 22  2  0     0  0
 22 16  1  0     0  0
 23  4  1  0     0  0
 24 19  2  0     0  0
 25 19  1  0     0  0
 26 12  1  0     0  0
 27 18  1  0     0  0
 28 22  1  0     0  0
 29 25  1  0     0  0
 30 23  1  0     0  0
 31 23  1  0     0  0
 32 26  1  0     0  0
 33 26  1  0     0  0
 34 29  1  0     0  0
  2  3  1  0     0  0
 12 11  2  0     0  0
 13 20  1  0     0  0
 18 10  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.74472749489669

><pIC50 value against TTDC00024>
9

$$$$

  SciTegic07061118172D

 35 39  0  0  0  0            999 V2000
   -0.3846  -27.1340    0.0000 C   0  0
   -0.3857  -27.9609    0.0000 C   0  0
    0.3287  -28.3735    0.0000 C   0  0
    1.0447  -27.9605    0.0000 C   0  0
    1.0419  -27.1304    0.0000 C   0  0
    0.3269  -26.7215    0.0000 C   0  0
    1.7595  -28.3715    0.0000 N   0  0
    0.3244  -25.8970    0.0000 N   0  0
    1.0392  -25.4833    0.0000 C   0  0
    1.0387  -24.6624    0.0000 C   0  0
    0.3252  -24.2483    0.0000 O   0  0
   -0.3895  -24.6615    0.0000 C   0  0
   -0.3906  -25.4887    0.0000 C   0  0
   -1.1001  -28.3726    0.0000 N   0  0
   -1.8163  -27.9570    0.0000 C   0  0
   -2.5285  -28.3651    0.0000 C   0  0
   -2.5334  -29.1899    0.0000 O   0  0
   -1.8199  -29.6050    0.0000 C   0  0
   -1.1015  -29.1951    0.0000 C   0  0
    2.4728  -27.9582    0.0000 C   0  0
    3.1841  -28.3697    0.0000 N   0  0
    3.8971  -27.9571    0.0000 C   0  0
    3.8962  -27.1317    0.0000 C   0  0
    3.1765  -26.7207    0.0000 C   0  0
    2.4666  -27.1357    0.0000 N   0  0
    3.1723  -25.8962    0.0000 N   0  0
    3.8842  -25.4803    0.0000 C   0  0
    5.3086  -24.6507    0.0000 C   0  0
    3.8789  -24.6598    0.0000 C   0  0
    4.5859  -24.2454    0.0000 C   0  0
    5.3124  -25.4761    0.0000 C   0  0
    4.6033  -25.8876    0.0000 N   0  0
    2.4562  -25.4876    0.0000 C   0  0
    6.0278  -25.8859    0.0000 O   0  0
    6.0306  -26.7104    0.0000 C   0  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  4  5  1  0
  7 20  1  0
  2  3  1  0
 20 21  2  0
  5  6  2  0
 21 22  1  0
  6  1  1  0
 22 23  2  0
  8 13  1  0
 23 24  1  0
  9 10  1  0
 24 25  2  0
 25 20  1  0
 10 11  1  0
 24 26  1  0
 11 12  1  0
 26 27  1  0
 27 32  2  0
 12 13  1  0
 31 28  2  0
 28 30  1  0
 29 27  1  0
 29 30  2  0
  1  2  2  0
  2 14  1  0
 31 32  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
 26 33  1  0
  6  8  1  0
 31 34  1  0
  8  9  1  0
 34 35  1  0
M  END

><pIC50 value against TTDS00008>
6.00480370840282

><pIC50 value against TTDC00024>
6.00086945871263

$$$$

          11280715002D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    2.5417   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -0.7667    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4458   -1.0167    0.0000 S   0  0  3  0  0  0           0  0  0
    2.8750    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -2.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6917    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333   -0.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8583   -1.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7917   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0208   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1625   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917    1.9583    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3042    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167    1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208    2.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1625    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6 14  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  7  1  0     0  0
 11  5  1  0     0  0
 12  8  1  0     0  0
 13  8  2  0     0  0
 14 13  1  0     0  0
 15  6  2  0     0  0
 16  6  2  0     0  0
 17  3  2  0     0  0
 18 12  2  0     0  0
 19 14  2  0     0  0
 20  6  1  0     0  0
 21  7  1  0     0  0
 22 26  1  0     0  0
 23 10  1  0     0  0
 24 11  1  0     0  0
 25 21  1  0     0  0
 26 25  1  0     0  0
 27 22  1  0     0  0
 28 22  1  0     0  0
 29 20  1  0     0  0
 30 23  1  0     0  0
 31 24  1  0     0  0
 11 10  2  0     0  0
 30 31  1  0     0  0
  9 12  1  0     0  0
 19 18  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.56863623584101

><pIC50 value against TTDC00024>
6.39794000867204

$$$$

  Mrv0541 04051115152D          

 23 26  0  0  0  0            999 V2000
    0.4908    2.3992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9033    1.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283    1.6847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408    0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9033    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4908   -0.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4908    0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3342    0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467    1.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5717    1.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9842    2.3992    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9842    0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5717    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3342   -0.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5892   -1.2433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783   -1.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457   -1.2433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783   -2.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783   -3.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467   -2.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9033   -2.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  8  2  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 16  7  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  0  0  0  0
 15  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11 12  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 17  1  0  0  0  0
 18 17  2  0  0  0  0
 18 19  1  0  0  0  0
 20 18  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
5.85387196432176

><pIC50 value against TTDC00024>
5.82973828460504

$$$$

          11280715122D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    3.1542   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792   -2.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0375   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -2.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7667   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167    0.8458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5542    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625    1.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -4.6000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2708   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3  2  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
 10 11  1  0     0  0
 11  2  1  0     0  0
 12 10  2  0     0  0
 13 19  2  0     0  0
 14  4  1  0     0  0
 15 11  2  0     0  0
 16 13  1  0     0  0
 17 22  1  0     0  0
 18  3  2  0     0  0
 19 15  1  0     0  0
 20 16  1  0     0  0
 21 17  2  0     0  0
 22 14  1  0     0  0
 23 20  2  0     0  0
 24 17  1  0     0  0
 25  8  1  0     0  0
 26  9  1  0     0  0
 27 23  1  0     0  0
 28 16  2  0     0  0
 29 28  1  0     0  0
 30 29  2  0     0  0
 31 27  1  0     0  0
 32 25  1  0     0  0
 33 26  1  0     0  0
  9  8  2  0     0  0
 32 33  1  0     0  0
  7 10  1  0     0  0
 12 13  1  0     0  0
 30 23  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.15490195998574

><pIC50 value against TTDC00024>
5.86966623150499

$$$$

          11280715462D 1   1.00000     0.00000     0

 36 38  0     0  0            999 V2000
   -0.7000   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208   -3.1875    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8458   -3.1875    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1333   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -3.1917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7000   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1333   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5583   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5583   -1.9500    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8458   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -4.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7292   -4.4375    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.2833   -3.1917    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8500   -6.4917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1667   -1.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7292    0.5333    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7292   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2833   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958   -6.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5125   -6.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8500   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5625   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5625   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4125   -7.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958   -7.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  4  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10  5  1  0     0  0
 11  6  2  0     0  0
 12 13  1  0     0  0
 13  7  2  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16 17  1  0     0  0
 17 15  2  0     0  0
 18 14  1  0     0  0
 19 10  2  0     0  0
 20 10  1  0     0  0
 21  9  1  0     0  0
 22 29  1  0     0  0
 23 18  1  0     0  0
 24 17  1  0     0  0
 25 20  1  0     0  0
 26 21  1  0     0  0
 27 22  1  0     0  0
 28 22  1  0     0  0
 29 32  1  0     0  0
 30 24  1  0     0  0
 31 23  1  0     0  0
 32 33  1  0     0  0
 33 26  1  0     0  0
 34 28  1  0     0  0
 35 27  1  0     0  0
 36 25  1  0     0  0
  7  4  1  0     0  0
 18 16  2  0     0  0
 12  9  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.72124639904717

><pIC50 value against TTDC00024>
7.48148606012211

$$$$

          11280714502D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    4.2667  -15.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875  -15.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667  -16.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792  -14.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7500  -15.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042  -15.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7500  -16.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000  -14.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292  -15.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292  -16.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875  -13.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917  -16.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1792  -19.1292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8042  -13.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125  -16.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167  -14.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292  -13.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667  -18.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042  -18.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625  -13.4375    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7125  -16.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3292  -14.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125  -15.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8500  -13.4125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.6667  -18.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042  -18.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917  -17.9375    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7125  -17.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792  -19.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917  -17.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917  -15.5417    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  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13 19  1  0     0  0
 14 11  2  0     0  0
 15 12  2  0     0  0
 16  8  2  0     0  0
 17 22  2  0     0  0
 18 25  1  0     0  0
 19 26  1  0     0  0
 20 11  1  0     0  0
 21 10  1  0     0  0
 22 16  1  0     0  0
 23  9  1  0     0  0
 24 17  1  0     0  0
 25 27  1  0     0  0
 26 27  1  0     0  0
 27 30  1  0     0  0
 28 21  1  0     0  0
 29 13  1  0     0  0
 30 28  1  0     0  0
 31 23  1  0     0  0
 10  7  1  0     0  0
 15  6  1  0     0  0
 14 17  1  0     0  0
 18 13  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.25963731050576

><pIC50 value against TTDC00024>
5.38721614328026

$$$$

          11280714502D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    3.5417  -15.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625  -15.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417  -15.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542  -14.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0250  -15.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792  -15.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0250  -16.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750  -14.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042  -15.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042  -15.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5625  -13.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667  -16.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0792  -13.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417  -18.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5875  -15.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917  -14.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042  -13.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375  -13.2125    0.0000 F   0  0  0  0  0  0           0  0  0
    5.6042  -14.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875  -16.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9875  -15.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1167  -13.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.4667  -17.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667  -17.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000  -17.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792  -18.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875  -16.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667  -15.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917  -18.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083  -18.2167    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  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13 11  2  0     0  0
 14 23  1  0     0  0
 15 12  2  0     0  0
 16  8  2  0     0  0
 17 19  2  0     0  0
 18 11  1  0     0  0
 19 16  1  0     0  0
 20 10  1  0     0  0
 21  9  1  0     0  0
 22 17  1  0     0  0
 23 24  1  0     0  0
 24 27  1  0     0  0
 25 14  1  0     0  0
 26 14  1  0     0  0
 27 20  1  0     0  0
 28 21  1  0     0  0
 29 26  1  0     0  0
 30 25  1  0     0  0
  7 10  1  0     0  0
 15  6  1  0     0  0
 17 13  1  0     0  0
 30 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.09691001300806

><pIC50 value against TTDC00024>
5.3767507096021

$$$$

  CDK    9/16/09,9:56

 30 34  0  0  0  0  0  0  0  0999 V2000
    2.4111   -8.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4099   -9.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1247   -9.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1229   -7.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8383   -8.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417   -9.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5609   -9.5449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2813   -9.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2779   -8.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5541   -7.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9969   -9.5382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9859   -7.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406   -8.2150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696   -7.0611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8760   -6.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2883   -7.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1095   -7.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5193   -6.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1020   -6.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2822   -6.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5495   -7.0537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5100   -5.4538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3318   -5.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7398   -4.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3263   -4.0253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5004   -4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0879   -4.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7371   -3.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951   -9.5434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9810   -9.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 12  2  0  0  0  0 
  9 12  1  0  0  0  0 
  1  2  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 21  1  0  0  0  0 
  9 10  2  0  0  0  0 
 19 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  1  0  0  0  0 
  8 11  2  0  0  0  0 
 12 13  1  0  0  0  0 
  2  3  1  0  0  0  0 
 22 27  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  3  6  2  0  0  0  0 
 25 28  1  0  0  0  0 
 13 16  1  0  0  0  0 
  2 29  1  0  0  0  0 
 15 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6

><pIC50 value against TTDC00024>
6.43179827593301

$$$$

  CDK    9/16/09,10:6

 41 45  0  0  0  0  0  0  0  0999 V2000
    0.9944   -4.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932   -5.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081   -6.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063   -4.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4194   -4.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224   -5.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393   -6.0574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8536   -5.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8466   -4.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1292   -4.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1226   -3.5795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2798   -4.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796   -3.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784   -6.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357   -5.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1505   -6.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646   -5.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794   -6.0620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2901   -5.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0027   -6.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0077   -6.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2937   -7.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748   -6.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8337   -3.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230   -3.4008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0976   -2.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6024   -2.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8219   -2.3332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9225   -2.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7240   -7.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4366   -6.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3459   -3.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1709   -3.4086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9445   -4.1421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5943   -4.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1876   -4.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6104   -5.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4361   -5.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8374   -4.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4123   -4.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2086   -6.2638    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 18 23  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
  1 12  1  0  0  0  0 
  5  6  1  0  0  0  0 
 12 13  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 24  2  0  0  0  0 
  3  6  2  0  0  0  0 
 26 29  1  0  0  0  0 
  2 14  1  0  0  0  0 
 21 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 29 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 15 16  1  0  0  0  0 
 32 34  2  0  0  0  0 
  7  8  2  0  0  0  0 
 33 35  1  0  0  0  0 
 16 17  1  0  0  0  0 
 35 36  2  0  0  0  0 
  5  4  2  0  0  0  0 
 36 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
 37 38  2  0  0  0  0 
 18 19  1  0  0  0  0 
 38 39  1  0  0  0  0 
  8  9  1  0  0  0  0 
 39 40  2  0  0  0  0 
 40 35  1  0  0  0  0 
  4  1  1  0  0  0  0 
 37 41  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6

><pIC50 value against TTDC00024>
5.09691001300806

$$$$

          11280715472D 1   1.00000     0.00000     0

 45 48  0     0  0            999 V2000
   -0.3333   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -1.0792    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1875   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -1.0750    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3333    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3875   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9083   -1.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    0.3875    0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1875    0.1625    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0458    0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6333   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -2.3250    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4708    0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3875    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3250   -2.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8167    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167    0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6333    0.1583    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8167   -1.9125    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.9083   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375    0.1583    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1000    2.6458    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0583   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3458   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -4.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4000   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125    3.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583   -6.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3375   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1958   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1958   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -7.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -6.8750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 10  2  0     0  0
  8  3  1  0     0  0
  9  5  1  0     0  0
 10  4  1  0     0  0
 11 16  1  0     0  0
 12  5  2  0     0  0
 13 12  1  0     0  0
 14  8  1  0     0  0
 15  6  1  0     0  0
 16 13  2  0     0  0
 17  9  1  0     0  0
 18  9  2  0     0  0
 19  6  2  0     0  0
 20 22  2  0     0  0
 21 17  2  0     0  0
 22 18  1  0     0  0
 23 14  2  0     0  0
 24 15  1  0     0  0
 25  8  1  0     0  0
 26 22  1  0     0  0
 27 21  1  0     0  0
 28 34  1  0     0  0
 29 14  1  0     0  0
 30 35  1  0     0  0
 31 24  1  0     0  0
 32 24  1  0     0  0
 33 24  1  0     0  0
 34 30  1  0     0  0
 35 41  1  0     0  0
 36 27  1  0     0  0
 37 26  1  0     0  0
 38 28  2  0     0  0
 39 28  1  0     0  0
 40 25  1  0     0  0
 41 42  1  0     0  0
 42 40  1  0     0  0
 43 38  1  0     0  0
 44 39  2  0     0  0
 45 44  1  0     0  0
 13 10  1  0     0  0
 20 21  1  0     0  0
 11  3  2  0     0  0
 43 45  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.18708664335714

><pIC50 value against TTDC00024>
5.48148606012211

$$$$

  Mrv0541 04051115152D          

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

><pIC50 value against TTDS00008>
8.53760200210104

><pIC50 value against TTDC00024>
6.76955107862173

$$$$

  Mrv0541 04051115152D          

 36 40  0  0  0  0            999 V2000
   -1.6702    1.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2577    0.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6702    0.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952    0.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9077    0.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952    1.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1236   -0.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1236   -1.0022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4092    0.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947   -0.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947   -1.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4092   -1.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5513    0.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8368   -0.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8368   -1.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5513   -1.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2658   -1.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2658   -0.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4327   -0.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2577   -0.5897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0522    0.0777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9077    2.2682    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9802    0.2353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0522   -1.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8381    0.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8381    1.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5526   -0.1772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671    0.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7327    0.8392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1452    0.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4552   -0.5427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2398   -0.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2398    0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4552    0.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9702    0.1248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2002   -1.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 28 27  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  7 25  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 12  8  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 18 23  1  0  0  0  0
 17 18  2  0  0  0  0
 17 16  1  0  0  0  0
 13 18  1  0  0  0  0
 15 16  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 24  1  0  0  0  0
 14 21  1  0  0  0  0
 19 24  1  0  0  0  0
 19 21  2  0  0  0  0
 19 20  1  0  0  0  0
  3 20  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  1  2  1  0  0  0  0
  4  5  2  0  0  0  0
  6  1  2  0  0  0  0
  6  5  1  0  0  0  0
  5 29  1  0  0  0  0
  6 22  1  0  0  0  0
 30 29  1  0  0  0  0
 35 30  1  1  0  0  0
 35 31  1  0  0  0  0
 34 35  1  0  0  0  0
 36 31  1  0  0  0  0
 32 31  1  0  0  0  0
 33 34  1  0  0  0  0
 32 33  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
8.55284196865778

><pIC50 value against TTDC00024>
5.35951856302958

$$$$

  CDK    9/16/09,9:56

 29 33  0  0  0  0  0  0  0  0999 V2000
   10.1402  -17.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1391  -18.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8539  -18.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8521  -16.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5675  -17.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5709  -18.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2901  -18.5824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0105  -18.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0070  -17.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2832  -16.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7261  -18.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7151  -16.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4698  -17.2525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7988  -16.0986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6052  -15.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0175  -16.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8387  -16.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2485  -15.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8312  -15.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0114  -15.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2787  -16.0912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2392  -14.4913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0610  -14.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4689  -13.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0555  -13.0628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2295  -13.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8170  -13.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4662  -12.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4257  -16.9293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0  0  0  0 
 14 12  2  0  0  0  0 
  9 12  1  0  0  0  0 
  1  2  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 21  1  0  0  0  0 
  9 10  2  0  0  0  0 
 19 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  1  0  0  0  0 
  8 11  2  0  0  0  0 
 12 13  1  0  0  0  0 
  2  3  1  0  0  0  0 
 22 27  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  3  6  2  0  0  0  0 
 25 28  1  0  0  0  0 
 13 16  1  0  0  0  0 
  1 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.72124639904717

><pIC50 value against TTDC00024>
8.15490195998574

$$$$

          11280715472D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    4.2750   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -3.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7542   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9542   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9667   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1750   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1667   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -3.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2500   -1.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9625   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5875   -4.8042    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -1.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1042   -2.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8167   -1.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6667   -5.5500    0.0000 F   0  0  0  0  0  0           0  0  0
    0.9792   -5.4167    0.0000 F   0  0  0  0  0  0           0  0  0
    2.3125   -5.2792    0.0000 F   0  0  0  0  0  0           0  0  0
    9.1042    0.2083    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2417    0.2125    0.0000 F   0  0  0  0  0  0           0  0  0
   10.5375   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0542   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2500   -1.0250    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 17  1  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11  5  2  0     0  0
 12  9  1  0     0  0
 13 10  1  0     0  0
 14  3  1  0     0  0
 15  5  1  0     0  0
 16 15  1  0     0  0
 17 16  2  0     0  0
 18 23  1  0     0  0
 19 22  1  0     0  0
 20  8  1  0     0  0
 21 14  2  0     0  0
 22 13  1  0     0  0
 23 24  2  0     0  0
 24 16  1  0     0  0
 25  4  1  0     0  0
 26 20  2  0     0  0
 27 20  1  0     0  0
 28 19  1  0     0  0
 29 19  1  0     0  0
 30 19  1  0     0  0
 31 18  1  0     0  0
 32 24  1  0     0  0
 33 27  1  0     0  0
 34 25  1  0     0  0
 35 25  1  0     0  0
 36 33  1  0     0  0
  2  3  1  0     0  0
 13 12  2  0     0  0
 11 21  1  0     0  0
 18  8  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.60205999132796

><pIC50 value against TTDC00024>
7.35654732351381

$$$$

          11280714502D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    3.7750  -12.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917  -12.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2875  -11.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8042  -11.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7750  -13.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542  -12.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125  -12.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3250  -11.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542  -13.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042  -10.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375  -13.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917  -10.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292  -10.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375  -12.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375  -11.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917  -13.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6542  -15.1667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8167  -13.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167  -13.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6625  -14.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667  -15.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667  -10.6792    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3542  -10.6542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.2167  -14.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542  -11.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2167  -12.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6917  -14.5750    0.0000 C   0  0  3  0  0  0           0  0  0
    1.1792  -14.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917  -15.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292  -15.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000  -12.7792    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  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  4  2  0     0  0
  9  5  2  0     0  0
 10 12  2  0     0  0
 11 14  2  0     0  0
 12  4  1  0     0  0
 13 10  1  0     0  0
 14  6  1  0     0  0
 15  8  1  0     0  0
 16  5  1  0     0  0
 17 21  1  0     0  0
 18 16  2  0     0  0
 19 11  1  0     0  0
 20 28  1  0     0  0
 21 29  1  0     0  0
 22 12  1  0     0  0
 23 13  1  0     0  0
 24 19  1  0     0  0
 25 15  1  0     0  0
 26 14  1  0     0  0
 27 24  1  0     0  0
 28 27  1  0     0  0
 29 27  1  0     0  0
 30 17  1  0     0  0
 31 26  1  0     0  0
 11  9  1  0     0  0
 18  7  1  0     0  0
 15 13  2  0     0  0
 20 17  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.52287874528034

><pIC50 value against TTDC00024>
6.04575749056067

$$$$

  SciTegic12111210002D

 31 34  0  0  0  0            999 V2000
    4.8500   -3.1792    0.0000 C   0  0
    4.8500   -4.0042    0.0000 C   0  0
    6.9917   -6.8917    0.0000 S   0  0
    5.6375   -4.2542    0.0000 N   0  0
    6.1167   -3.5917    0.0000 N   0  0
    3.4250   -5.6542    0.0000 N   0  0
    5.6375   -2.9292    0.0000 C   0  0
    4.1375   -4.4167    0.0000 C   0  0
    3.4167   -4.0042    0.0000 C   0  0
    2.7042   -5.2417    0.0000 C   0  0
    3.4250   -6.4792    0.0000 C   0  0
    6.2792   -6.4792    0.0000 C   0  0
    4.1375   -2.7667    0.0000 C   0  0
    2.7042   -4.4167    0.0000 N   0  0
    3.4167   -3.1792    0.0000 C   0  0
    5.5667   -6.8917    0.0000 C   0  0
    4.1375   -6.8917    0.0000 N   0  0
    2.7042   -6.8917    0.0000 N   0  0
    7.7042   -7.3042    0.0000 O   0  0
    6.2792   -7.3042    0.0000 O   0  0
    1.9917   -5.6542    0.0000 C   0  0
    4.8542   -6.4792    0.0000 C   0  0
    7.7042   -6.4792    0.0000 N   0  0
    6.2792   -5.6542    0.0000 C   0  0
    5.5667   -5.2417    0.0000 C   0  0
    1.9917   -6.4792    0.0000 C   0  0
    6.9417   -3.5917    0.0000 C   0  0
    4.8542   -5.6542    0.0000 C   0  0
    5.8917   -2.1417    0.0000 C   0  0
    1.9917   -4.0042    0.0000 C   0  0
    6.9917   -5.2417    0.0000 C   0  0
  2  1  1  0
  3 12  1  0
  4  2  2  0
  5  7  1  0
  6 10  2  0
  7  1  2  0
  8  2  1  0
  9 15  1  0
 10 14  1  0
 11  6  1  0
 12 16  1  0
 13  1  1  0
 14  9  1  0
 15 13  2  0
 16 22  2  0
 17 11  1  0
 18 26  1  0
 19  3  2  0
 20  3  2  0
 21 10  1  0
 22 17  1  0
 23  3  1  0
 24 25  1  0
 25 28  2  0
 26 21  2  0
 27  5  1  0
 28 22  1  0
 29  7  1  0
 30 14  1  0
 31 24  1  0
  5  4  1  0
  8  9  2  0
 11 18  2  0
 24 12  2  0
M  END

><pIC50 value against TTDS00008>
8.09691001300806

><pIC50 value against TTDC00024>
6.85387196432176

$$$$

          11280715322D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    5.2042   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -5.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4250   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -3.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4167   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7042   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -0.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5792   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667    0.7208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7042   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9625   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -4.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  4  2  0     0  0
  8  6  1  0     0  0
  9  4  1  0     0  0
 10  7  1  0     0  0
 11  9  1  0     0  0
 12  7  1  0     0  0
 13 17  1  0     0  0
 14  2  2  0     0  0
 15  6  2  0     0  0
 16 13  2  0     0  0
 17 12  1  0     0  0
 18 13  1  0     0  0
 19  8  2  0     0  0
 20 10  1  0     0  0
 21 22  2  0     0  0
 22 15  1  0     0  0
 23 15  1  0     0  0
  8  5  1  0     0  0
 19 21  1  0     0  0
 11 10  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7

><pIC50 value against TTDC00024>
7.52287874528034

$$$$

          11280715322D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    6.0167   -7.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -8.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -7.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0250   -9.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2375   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -8.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6875   -7.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4042   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2250   -6.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4000   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -9.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -7.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0625   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -8.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7667   -5.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8667   -4.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8042   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5125   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -8.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8000   -3.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9792   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -9.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3750   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  1  2  0     0  0
  5  2  1  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  3  2  0     0  0
 10  9  1  0     0  0
 11  8  1  0     0  0
 12  6  2  0     0  0
 13  7  2  0     0  0
 14 19  1  0     0  0
 15  2  2  0     0  0
 16 10  1  0     0  0
 17 14  2  0     0  0
 18 20  2  0     0  0
 19 16  1  0     0  0
 20 13  1  0     0  0
 21 14  1  0     0  0
 22  9  1  0     0  0
 23 18  1  0     0  0
 24 23  1  0     0  0
  6  5  1  0     0  0
 12 18  1  0     0  0
 11 10  2  0     0  0
M  END

><pIC50 value against TTDS00008>
5.92081875395237

><pIC50 value against TTDC00024>
5.41005039867429

$$$$

          11280715322D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    1.9125   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250   -1.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9417   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -2.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4625   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -3.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9542   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -0.3625    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4917   -0.3500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.5000   -1.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3542   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3542   -3.3667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2083   -3.0417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1625   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6875   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7250   -3.3417    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  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  4  2  0     0  0
  9  5  2  0     0  0
 10 11  2  0     0  0
 11  4  1  0     0  0
 12 10  1  0     0  0
 13  6  1  0     0  0
 14  8  1  0     0  0
 15 13  2  0     0  0
 16  5  1  0     0  0
 17 16  2  0     0  0
 18 11  1  0     0  0
 19 12  1  0     0  0
 20 14  1  0     0  0
 21 13  1  0     0  0
 22 15  1  0     0  0
 23 25  1  0     0  0
 24 22  1  0     0  0
 25 24  1  0     0  0
 26 21  1  0     0  0
 27 23  1  0     0  0
  9 15  1  0     0  0
 17  7  1  0     0  0
 14 12  2  0     0  0
M  END

><pIC50 value against TTDS00008>
8.69897000433602

><pIC50 value against TTDC00024>
6.09691001300806

$$$$

          11280715002D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
    2.7542   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2333   -3.9000    0.0000 S   0  0  3  0  0  0           0  0  0
    2.1792   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3625   -3.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0875   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -5.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9042   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792    1.2208    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8500   -0.2000    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9208   -3.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5458   -4.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9167    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9500   -3.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0042   -4.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1917   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292    1.2208    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8542    1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4375    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292    2.6458    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5042   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4375   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6708   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3 13  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  7  1  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13 14  1  0     0  0
 14  8  2  0     0  0
 15 27  1  0     0  0
 16 34  1  0     0  0
 17  3  2  0     0  0
 18  3  2  0     0  0
 19 24  1  0     0  0
 20  3  1  0     0  0
 21  4  2  0     0  0
 22 12  2  0     0  0
 23 13  2  0     0  0
 24 15  1  0     0  0
 25 19  2  0     0  0
 26 28  1  0     0  0
 27 29  1  0     0  0
 28 16  1  0     0  0
 29 16  1  0     0  0
 30  7  1  0     0  0
 31 19  1  0     0  0
 32 10  1  0     0  0
 33 11  1  0     0  0
 34 35  1  0     0  0
 35 30  1  0     0  0
 36 20  1  0     0  0
 37 32  1  0     0  0
 38 33  1  0     0  0
 11 10  2  0     0  0
 37 38  1  0     0  0
  9 12  1  0     0  0
 22 23  1  0     0  0
 15 26  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.39794000867204

><pIC50 value against TTDC00024>
6.69897000433602

$$$$

          05270816392D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00008>
6.01772876696043

><pIC50 value against TTDC00024>
6.24412514432751

$$$$

          11280715122D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    3.1542   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0375   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -2.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1000   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -2.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2875   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167    0.8458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5542    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625    1.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7667   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500   -1.9042    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.6417   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3  2  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10  2  1  0     0  0
 11 10  1  0     0  0
 12  4  1  0     0  0
 13 18  1  0     0  0
 14 10  2  0     0  0
 15  3  2  0     0  0
 16 11  2  0     0  0
 17 13  2  0     0  0
 18 12  1  0     0  0
 19 14  1  0     0  0
 20 13  1  0     0  0
 21 19  2  0     0  0
 22  7  1  0     0  0
 23 19  1  0     0  0
 24  9  1  0     0  0
 25 22  1  0     0  0
 26 24  1  0     0  0
  9  7  2  0     0  0
 25 26  1  0     0  0
  8 11  1  0     0  0
 21 16  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.52287874528034

><pIC50 value against TTDC00024>
6.56863623584101

$$$$

  CDK    9/16/09,10:0

 33 36  0  0  0  0  0  0  0  0999 V2000
   -1.8473   -0.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8484   -1.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1336   -1.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1354    0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5613   -1.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2757   -1.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9900   -1.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9911   -2.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2720   -2.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5606   -2.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2697   -3.5456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9831   -3.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7040   -1.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7029   -0.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200   -0.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152   -1.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3723   -1.3194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542   -0.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3645    0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6792   -0.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148    0.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4208    0.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360    0.4374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7481    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5718    1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7508    1.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3327    2.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5037    0.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202    2.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9282    2.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4765    2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2867    2.5606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2191    3.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  7  8  2  0  0  0  0 
 15  4  2  0  0  0  0 
  8  9  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 15  1  0  0  0  0 
  4  1  1  0  0  0  0 
 18 20  2  0  0  0  0 
  9 10  2  0  0  0  0 
 19 21  2  0  0  0  0 
 10  5  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  2  5  1  0  0  0  0 
  9 11  1  0  0  0  0 
  2  3  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 26 22  2  0  0  0  0 
 11 12  1  0  0  0  0 
 26 27  1  0  0  0  0 
  5  6  2  0  0  0  0 
 24 28  1  0  0  0  0 
  7 13  1  0  0  0  0 
 25 29  1  0  0  0  0 
  3 16  2  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 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 31 32  1  0  0  0  0 
 31 33  2  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.03151705144607

><pIC50 value against TTDC00024>
6.39794000867204

$$$$

  SciTegic01161211233D

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

><pIC50 value against TTDS00008>
7.65757731917779

><pIC50 value against TTDC00024>
7.09691001300806

$$$$

  SciTegic01061111512D

 39 43  0  0  0  0            999 V2000
    1.6086  -10.1860    0.0000 C   0  0
   -3.3836  -13.9194    0.0000 N   0  0
   -2.6672  -13.5060    0.0000 C   0  0
   -2.6700  -12.6755    0.0000 N   0  0
   -3.3854  -12.2664    0.0000 C   0  0
   -3.3879  -11.4414    0.0000 O   0  0
   -2.6746  -11.0267    0.0000 C   0  0
   -4.0984  -13.5065    0.0000 C   0  0
   -4.1018  -12.6776    0.0000 C   0  0
   -4.8912  -12.4246    0.0000 N   0  0
   -5.3757  -13.0972    0.0000 C   0  0
   -4.8857  -13.7658    0.0000 C   0  0
   -5.1493  -11.6410    0.0000 C   0  0
   -1.9611  -11.4395    0.0000 C   0  0
   -1.2483  -11.0256    0.0000 C   0  0
   -1.2503  -10.1997    0.0000 C   0  0
   -1.9711   -9.7895    0.0000 C   0  0
   -2.6809  -10.2058    0.0000 C   0  0
   -1.9764   -8.9645    0.0000 Cl  0  0
   -0.5377   -9.7841    0.0000 N   0  0
    0.1786  -10.1935    0.0000 C   0  0
    0.8913   -9.7779    0.0000 N   0  0
    0.1821  -11.0185    0.0000 O   0  0
    1.6108  -11.0097    0.0000 C   0  0
    2.3273  -11.4178    0.0000 C   0  0
    3.0404  -11.0005    0.0000 C   0  0
    3.0325  -10.1709    0.0000 C   0  0
    2.3154   -9.7666    0.0000 C   0  0
    2.3322  -12.2428    0.0000 C   0  0
    1.6202  -12.6595    0.0000 F   0  0
    3.0491  -12.6510    0.0000 F   0  0
    2.3250  -13.0667    0.0000 F   0  0
    3.7581  -11.4075    0.0000 C   0  0
    4.4693  -10.9895    0.0000 N   0  0
    5.1835  -11.4001    0.0000 C   0  0
    5.8926  -10.9857    0.0000 C   0  0
    5.8905  -10.1603    0.0000 O   0  0
    5.1731   -9.7511    0.0000 C   0  0
    4.4577  -10.1673    0.0000 C   0  0
 17 19  1  0
  5  9  1  0
 16 20  1  0
  2  3  2  0
 20 21  1  0
  9 10  1  0
 21 22  1  0
 10 11  1  0
 21 23  2  0
 22  1  1  0
 11 12  2  0
  1 24  2  0
 12  8  1  0
 24 25  1  0
  5  6  1  0
 25 26  2  0
 10 13  1  0
 26 27  1  0
  8  2  1  0
 27 28  2  0
 28  1  1  0
  7 14  2  0
 25 29  1  0
  6  7  1  0
 29 30  1  0
 14 15  1  0
 29 31  1  0
  8  9  2  0
 29 32  1  0
 15 16  2  0
 26 33  1  0
  3  4  1  0
 33 34  1  0
 34 35  1  0
 16 17  1  0
 17 18  2  0
 18  7  1  0
  4  5  2  0
 34 39  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
M  END

><pIC50 value against TTDS00008>
7.72124639904717

><pIC50 value against TTDC00024>
5.34678748622466

$$$$

          11280715472D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    5.6917   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -2.5292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4042   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1250   -1.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4042   -2.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4042   -0.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1167   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -2.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2625   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1250   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2625   -1.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6542   -0.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3625   -2.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9750   -0.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6417   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2625    1.1833    0.0000 F   0  0  0  0  0  0           0  0  0
    6.4000    1.1833    0.0000 F   0  0  0  0  0  0           0  0  0
    1.9542   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -2.1167    0.0000 C   0  0  3  0  0  0           0  0  0
   10.6875   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1458   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4042   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -2.5250    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 12  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11 10  1  0     0  0
 12 11  2  0     0  0
 13 18  1  0     0  0
 14  5  1  0     0  0
 15  7  1  0     0  0
 16 14  1  0     0  0
 17  8  1  0     0  0
 18 19  2  0     0  0
 19 11  1  0     0  0
 20 16  2  0     0  0
 21 15  2  0     0  0
 22  4  1  0     0  0
 23 16  1  0     0  0
 24 15  1  0     0  0
 25 29  1  0     0  0
 26 13  1  0     0  0
 27 19  1  0     0  0
 28 23  1  0     0  0
 29 28  1  0     0  0
 30 24  1  0     0  0
 31 25  1  0     0  0
 32 22  1  0     0  0
 33 22  1  0     0  0
 34 30  1  0     0  0
 35 29  1  0     0  0
 36 35  1  0     0  0
  6  5  2  0     0  0
 17  9  2  0     0  0
 13  7  2  0     0  0
 36 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.33724216831843

><pIC50 value against TTDC00024>
7.33724216831843

$$$$

          11280715462D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
   -1.3750   -0.5250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6583   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0875   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3750    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0875    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8000   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5208    0.7125    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5208   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8000    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0625   -0.5292    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.2375   -0.5292    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8083   -3.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7667    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0750   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5083   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8083   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2333   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5208   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5208   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0500   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4750   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667    2.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  4  1  0     0  0
  7  4  2  0     0  0
  8  9  2  0     0  0
  9  7  1  0     0  0
 10  6  2  0     0  0
 11  3  1  0     0  0
 12  2  1  0     0  0
 13  9  1  0     0  0
 14 19  1  0     0  0
 15 11  2  0     0  0
 16 11  1  0     0  0
 17 14  1  0     0  0
 18 14  1  0     0  0
 19 21  1  0     0  0
 20 13  1  0     0  0
 21 22  1  0     0  0
 22 20  1  0     0  0
 23 17  1  0     0  0
 24 18  1  0     0  0
 25 15  1  0     0  0
 26 16  2  0     0  0
 27 26  1  0     0  0
 10  8  1  0     0  0
  3  5  2  0     0  0
 25 27  2  0     0  0
M  END

><pIC50 value against TTDS00008>
5.44369749923271

><pIC50 value against TTDC00024>
5.50863830616573

$$$$

  CDK    9/16/09,9:56

 32 36  0  0  0  0  0  0  0  0999 V2000
    9.0444  -15.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0432  -15.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7581  -16.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563  -14.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4716  -15.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4751  -15.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1942  -16.2657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9146  -15.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9112  -15.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1874  -14.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6302  -16.2591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6192  -14.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3739  -14.9358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7030  -13.7819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5093  -13.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9216  -14.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7428  -14.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1527  -13.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7353  -12.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9155  -12.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1829  -13.7746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1434  -12.1746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9652  -12.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3731  -11.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9597  -10.7461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1337  -10.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7212  -11.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3704  -10.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3298  -14.6126    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3284  -16.2643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6143  -15.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3278  -17.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 21  1  0  0  0  0 
  9 10  2  0  0  0  0 
 19 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  1  0  0  0  0 
  8 11  2  0  0  0  0 
 12 13  1  0  0  0  0 
  2  3  1  0  0  0  0 
 22 27  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  3  6  2  0  0  0  0 
 25 28  1  0  0  0  0 
 13 16  1  0  0  0  0 
  1 29  1  0  0  0  0 
 15 14  1  0  0  0  0 
  2 30  1  0  0  0  0 
 14 12  2  0  0  0  0 
 30 31  1  0  0  0  0 
  9 12  1  0  0  0  0 
 30 32  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.27572413039921

><pIC50 value against TTDC00024>
5.74472749489669

$$$$

          11280715462D 1   1.00000     0.00000     0

 44 47  0     0  0            999 V2000
    1.0792   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -1.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8042   -1.9542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7833   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -0.7042    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8000   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -1.9542    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8000   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -0.7125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3667   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2208   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -3.1917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0583   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875   -3.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2292    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2208   -0.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2292   -2.7792    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.4958   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -0.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5042    1.7708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3458   -6.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9333   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583   -5.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8125   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250    2.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -7.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875   -6.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -7.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875   -7.3250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  8  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  5  2  0     0  0
  9  4  1  0     0  0
 10  6  1  0     0  0
 11 13  1  0     0  0
 12 16  1  0     0  0
 13  6  1  0     0  0
 14  9  1  0     0  0
 15  7  1  0     0  0
 16 11  2  0     0  0
 17 10  1  0     0  0
 18 10  2  0     0  0
 19  7  2  0     0  0
 20 22  2  0     0  0
 21 17  2  0     0  0
 22 18  1  0     0  0
 23 14  2  0     0  0
 24 15  1  0     0  0
 25  9  1  0     0  0
 26 22  1  0     0  0
 27 21  1  0     0  0
 28 34  1  0     0  0
 29 14  1  0     0  0
 30 35  1  0     0  0
 31 24  1  0     0  0
 32 24  1  0     0  0
 33 24  1  0     0  0
 34 30  1  0     0  0
 35 41  1  0     0  0
 36 27  1  0     0  0
 37 26  1  0     0  0
 38 28  2  0     0  0
 39 28  1  0     0  0
 40 25  1  0     0  0
 41 40  1  0     0  0
 42 39  2  0     0  0
 43 38  1  0     0  0
 44 42  1  0     0  0
 11  5  1  0     0  0
 20 21  1  0     0  0
 12  4  2  0     0  0
 43 44  2  0     0  0
M  END

><pIC50 value against TTDS00008>
5.85387196432176

><pIC50 value against TTDC00024>
5.95860731484178

$$$$

          11280715002D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    2.8000   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1875   -1.8875    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2250   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -1.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9542   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375   -3.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1250   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4750   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5000   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8708   -1.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -1.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0500   -2.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2375   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4750   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542    1.0958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8917    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917    1.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5542    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9000   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6250   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  0     0  0
  3 13  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10  4  1  0     0  0
 11  7  1  0     0  0
 12  8  1  0     0  0
 13 14  1  0     0  0
 14  8  2  0     0  0
 15  5  1  0     0  0
 16  3  2  0     0  0
 17  3  2  0     0  0
 18 24  1  0     0  0
 19  3  1  0     0  0
 20  4  2  0     0  0
 21 12  2  0     0  0
 22 13  2  0     0  0
 23 18  2  0     0  0
 24 15  1  0     0  0
 25 18  1  0     0  0
 26  9  1  0     0  0
 27 11  1  0     0  0
 28 19  1  0     0  0
 29 26  1  0     0  0
 30 27  1  0     0  0
 11  9  2  0     0  0
 29 30  1  0     0  0
 10 12  1  0     0  0
 21 22  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.30102999566398

><pIC50 value against TTDC00024>
7.15490195998574

$$$$

          11280715002D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00008>
8.92081875395237

><pIC50 value against TTDC00024>
8.04575749056067

$$$$

          11280715462D 1   1.00000     0.00000     0

 39 42  0     0  0            999 V2000
    0.0875   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -2.2875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6333   -2.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0875   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7708   -0.8750    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7708   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -3.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8042    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -3.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2292    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -3.2292    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.4958   -2.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5167    1.9333    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9542   -0.8875    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9708   -6.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7750   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -5.1000    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4875   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7750   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6500   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292    2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7750   -6.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1500   -6.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -7.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7750   -7.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  7  2  0     0  0
 11 16  1  0     0  0
 12 10  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15  6  2  0     0  0
 16  9  2  0     0  0
 17  5  2  0     0  0
 18 20  2  0     0  0
 19 14  2  0     0  0
 20 15  1  0     0  0
 21 13  1  0     0  0
 22 12  1  0     0  0
 23 19  1  0     0  0
 24 20  1  0     0  0
 25 27  1  0     0  0
 26 28  1  0     0  0
 27 29  1  0     0  0
 28 22  1  0     0  0
 29 26  1  0     0  0
 30 21  1  0     0  0
 31 21  1  0     0  0
 32 21  1  0     0  0
 33 23  1  0     0  0
 34 24  1  0     0  0
 35 25  2  0     0  0
 36 25  1  0     0  0
 37 36  2  0     0  0
 38 35  1  0     0  0
 39 37  1  0     0  0
  9  7  1  0     0  0
 19 18  1  0     0  0
 11 12  2  0     0  0
 38 39  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.74472749489669

><pIC50 value against TTDC00024>
6.72124639904717

$$$$

  SciTegic01061111512D

 32 35  0  0  0  0            999 V2000
    2.8764    0.5562    0.0000 C   0  0
    3.3512    1.2310    0.0000 N   0  0
    2.8508    1.8920    0.0000 N   0  0
    2.0711    1.6223    0.0000 C   0  0
    2.0862    0.7934    0.0000 C   0  0
    3.1462   -0.2234    0.0000 C   0  0
    2.6058   -0.8468    0.0000 C   0  0
    3.9562   -0.3797    0.0000 C   0  0
    3.4106   -1.0005    0.0000 C   0  0
   -2.9211   -2.1110    0.0000 N   0  0
   -2.2047   -1.6977    0.0000 C   0  0
   -2.2075   -0.8672    0.0000 N   0  0
   -2.9229   -0.4580    0.0000 C   0  0
   -2.9254    0.3670    0.0000 O   0  0
   -2.2121    0.7816    0.0000 C   0  0
   -3.6359   -1.6982    0.0000 C   0  0
   -3.6393   -0.8693    0.0000 C   0  0
   -4.4287   -0.6163    0.0000 N   0  0
   -4.9132   -1.2889    0.0000 C   0  0
   -4.4232   -1.9574    0.0000 C   0  0
   -4.6868    0.1673    0.0000 C   0  0
   -1.4986    0.3688    0.0000 C   0  0
   -0.7858    0.7828    0.0000 C   0  0
   -0.7878    1.6087    0.0000 C   0  0
   -1.5086    2.0188    0.0000 C   0  0
   -2.2184    1.6025    0.0000 C   0  0
   -1.5139    2.8438    0.0000 Cl  0  0
   -0.0752    2.0242    0.0000 N   0  0
    0.6411    1.6148    0.0000 C   0  0
    1.3538    2.0304    0.0000 N   0  0
    0.6446    0.7898    0.0000 O   0  0
    3.0906    2.6814    0.0000 C   0  0
 16 17  2  0
  2  3  1  0
  6  8  1  0
  1  2  2  0
  6  9  1  0
  3  4  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
 16 10  1  0
 18 21  1  0
  5  1  1  0
 15 22  2  0
 10 11  2  0
 22 23  1  0
 23 24  2  0
 11 12  1  0
 24 25  1  0
  1  6  1  0
 25 26  2  0
 26 15  1  0
 12 13  2  0
 25 27  1  0
 13 17  1  0
 24 28  1  0
  4  5  2  0
 28 29  1  0
 13 14  1  0
 29 30  1  0
  6  7  1  0
 29 31  2  0
 30  4  1  0
 14 15  1  0
  3 32  1  0
M  END

><pIC50 value against TTDS00008>
7.72124639904717

><pIC50 value against TTDC00024>
6.58502665202918

$$$$

  CDK    9/16/09,9:56

 23 26  0  0  0  0  0  0  0  0999 V2000
   10.0694  -12.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0682  -13.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7831  -13.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7813  -12.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4966  -12.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5001  -13.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2192  -13.9490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9396  -13.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9362  -12.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2124  -12.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6552  -13.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6442  -12.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3989  -12.6191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7280  -11.4652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5343  -11.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9466  -12.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7678  -12.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1777  -11.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7603  -10.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9405  -10.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2079  -11.4579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1684   -9.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0027  -11.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8 11  2  0  0  0  0 
 12 13  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  6  2  0  0  0  0 
 13 16  1  0  0  0  0 
 15 14  1  0  0  0  0 
 14 12  2  0  0  0  0 
  9 12  1  0  0  0  0 
  1  2  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 21  1  0  0  0  0 
  9 10  2  0  0  0  0 
 19 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 18 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.67778070526608

><pIC50 value against TTDC00024>
7.15490195998574

$$$$

          11280715332D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    5.5167   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -4.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -2.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0000   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -3.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0000   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -4.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0542   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -4.3750    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5625   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -3.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5792   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -1.6667    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5875   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -3.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9625   -4.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1042   -1.6542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.8792   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -4.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -4.6792    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  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13 11  2  0     0  0
 14 24  1  0     0  0
 15 12  2  0     0  0
 16  8  2  0     0  0
 17 28  1  0     0  0
 18 20  2  0     0  0
 19 11  1  0     0  0
 20 16  1  0     0  0
 21  9  1  0     0  0
 22 10  1  0     0  0
 23 18  1  0     0  0
 24 31  1  0     0  0
 25 14  1  0     0  0
 26 14  1  0     0  0
 27 25  1  0     0  0
 28 26  1  0     0  0
 29 22  1  0     0  0
 30 21  1  0     0  0
 31 32  1  0     0  0
 32 29  1  0     0  0
 10  7  1  0     0  0
  6 15  1  0     0  0
 18 13  1  0     0  0
 17 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.39794000867204

><pIC50 value against TTDC00024>
5.82390874094432

$$$$

  SciTegic01061111512D

 37 40  0  0  0  0            999 V2000
   -2.8419  -10.1819    0.0000 N   0  0
   -2.1255   -9.7685    0.0000 C   0  0
   -2.1284   -8.9380    0.0000 N   0  0
   -2.8437   -8.5289    0.0000 C   0  0
   -4.3438  -10.0238    0.0000 C   0  0
   -3.5568   -9.7690    0.0000 C   0  0
   -3.5570   -8.9411    0.0000 C   0  0
   -4.3452   -8.6868    0.0000 N   0  0
   -4.8293   -9.3585    0.0000 C   0  0
   -2.8456   -7.7039    0.0000 O   0  0
   -2.1321   -7.2897    0.0000 C   0  0
   -1.4197   -7.7035    0.0000 C   0  0
   -0.7066   -7.2901    0.0000 C   0  0
   -0.7081   -6.4642    0.0000 C   0  0
   -1.4285   -6.0535    0.0000 C   0  0
   -2.1386   -6.4693    0.0000 C   0  0
   -1.4333   -5.2285    0.0000 Cl  0  0
    0.0049   -6.0492    0.0000 N   0  0
    0.7209   -6.4591    0.0000 C   0  0
    1.4338   -6.0440    0.0000 N   0  0
    0.7238   -7.2841    0.0000 O   0  0
    2.1498   -6.4540    0.0000 C   0  0
    2.1502   -7.2761    0.0000 C   0  0
    2.8653   -7.6859    0.0000 C   0  0
    3.5793   -7.2708    0.0000 C   0  0
    3.5736   -6.4416    0.0000 C   0  0
    2.8579   -6.0354    0.0000 C   0  0
    2.8678   -8.5109    0.0000 C   0  0
    2.1547   -8.9257    0.0000 F   0  0
    3.5836   -8.9212    0.0000 F   0  0
    2.8625   -9.3333    0.0000 F   0  0
   -4.6025   -7.9030    0.0000 C   0  0
   -4.0522   -7.2883    0.0000 C   0  0
   -4.3095   -6.5044    0.0000 O   0  0
   -3.7593   -5.8897    0.0000 C   0  0
   -4.0166   -5.1058    0.0000 C   0  0
   -3.4663   -4.4911    0.0000 O   0  0
  7  8  1  0
 14 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  2  0
 19 20  1  0
  4  7  1  0
 19 21  2  0
  4 10  1  0
 20 22  1  0
  6  7  2  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
  1  2  2  0
 24 25  2  0
 11 12  2  0
 25 26  1  0
  6  1  1  0
 26 27  2  0
 27 22  1  0
 12 13  1  0
 24 28  1  0
  2  3  1  0
 28 29  1  0
 13 14  2  0
 28 30  1  0
 28 31  1  0
 14 15  1  0
  8 32  1  0
  3  4  2  0
 32 33  1  0
 15 16  2  0
 33 34  1  0
 16 11  1  0
 34 35  1  0
  5  6  1  0
 35 36  1  0
 15 17  1  0
 36 37  1  0
M  END

><pIC50 value against TTDS00008>
8.56863623584101

><pIC50 value against TTDC00024>
5.18708664335715

$$$$

          11280715322D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    6.0167   -7.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -8.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -7.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0250   -9.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2375   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -8.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6875   -7.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4042   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2250   -6.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4000   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -9.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -7.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0625   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -8.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8042   -8.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -5.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8667   -4.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -9.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5125   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8000   -3.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9792   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792  -10.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -9.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  1  2  0     0  0
  5  2  1  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  3  2  0     0  0
 10  9  1  0     0  0
 11  8  1  0     0  0
 12  6  2  0     0  0
 13 17  2  0     0  0
 14  7  2  0     0  0
 15 21  1  0     0  0
 16  2  2  0     0  0
 17 14  1  0     0  0
 18 10  1  0     0  0
 19 15  2  0     0  0
 20 13  1  0     0  0
 21 18  1  0     0  0
 22 15  1  0     0  0
 23  9  1  0     0  0
 24 20  2  0     0  0
 25 20  1  0     0  0
 26 25  2  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
  6  5  1  0     0  0
 13 12  1  0     0  0
 11 10  2  0     0  0
 27 28  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.52287874528034

><pIC50 value against TTDC00024>
6

$$$$

          11280714502D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    6.4792  -16.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000  -16.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125  -15.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917  -16.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4792  -17.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625  -16.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292  -16.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5000  -15.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167  -16.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9625  -17.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417  -17.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417  -16.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167  -14.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417  -15.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042  -17.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3625  -19.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5250  -17.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417  -15.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250  -17.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9750  -14.8542    0.0000 F   0  0  0  0  0  0           0  0  0
    8.0292  -16.6417    0.0000 F   0  0  0  0  0  0           0  0  0
    3.8792  -19.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667  -18.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0625  -14.8292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.9250  -18.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250  -16.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4042  -18.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8875  -18.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042  -19.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417  -19.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042  -16.9625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  2  2  0     0  0
 10  5  2  0     0  0
 11 12  2  0     0  0
 12  6  1  0     0  0
 13  8  2  0     0  0
 14  7  1  0     0  0
 15  5  1  0     0  0
 16 22  1  0     0  0
 17 15  2  0     0  0
 18 13  1  0     0  0
 19 11  1  0     0  0
 20  8  1  0     0  0
 21  7  1  0     0  0
 22 29  1  0     0  0
 23 28  1  0     0  0
 24 18  1  0     0  0
 25 19  1  0     0  0
 26 12  1  0     0  0
 27 25  1  0     0  0
 28 27  1  0     0  0
 29 27  1  0     0  0
 30 16  1  0     0  0
 31 26  1  0     0  0
 11 10  1  0     0  0
 17  9  1  0     0  0
 14 18  2  0     0  0
 23 16  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.60205999132796

><pIC50 value against TTDC00024>
5.76955107862173

$$$$

  SciTegic01161211222D

 27 30  0  0  0  0            999 V2000
   -3.3828  -24.7919    0.0000 C   0  0
   -3.3840  -25.6203    0.0000 C   0  0
   -2.6704  -26.0337    0.0000 C   0  0
   -1.9503  -25.6198    0.0000 C   0  0
   -1.9535  -24.7879    0.0000 C   0  0
   -2.6724  -24.3788    0.0000 C   0  0
   -2.6762  -23.5530    0.0000 N   0  0
   -1.9630  -23.1367    0.0000 C   0  0
   -1.9668  -22.3109    0.0000 O   0  0
   -1.2459  -23.5463    0.0000 N   0  0
   -0.5327  -23.1301    0.0000 C   0  0
    0.1815  -23.5406    0.0000 C   0  0
    0.8942  -23.1250    0.0000 C   0  0
    0.8907  -22.2985    0.0000 C   0  0
    0.1687  -21.8891    0.0000 C   0  0
   -0.5411  -22.3069    0.0000 C   0  0
   -2.6717  -26.8559    0.0000 C   0  0
   -2.0050  -28.0139    0.0000 S   0  0
   -1.9178  -27.1928    0.0000 C   0  0
   -2.8131  -28.1846    0.0000 C   0  0
   -3.2202  -27.4709    0.0000 C   0  0
   -4.0401  -27.4676    0.0000 C   0  0
   -4.4537  -28.1773    0.0000 N   0  0
   -4.0416  -28.8918    0.0000 C   0  0
   -3.2231  -28.8915    0.0000 N   0  0
   -4.4500  -26.7507    0.0000 N   0  0
    1.6111  -23.5349    0.0000 C   0  0
  1  2  2  0
 13 14  2  0
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
 17 21  1  0
  7  8  1  0
  8  9  2  0
 20 18  1  0
 18 19  1  0
 19 17  2  0
  3 17  1  0
  4  5  1  0
  8 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  2  0
 24 25  1  0
 25 20  2  0
  6  1  1  0
 22 26  1  0
 12 13  1  0
 13 27  1  0
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDC00024>
5.3767507096021

$$$$

  SciTegic10121214042D

 31 34  0  0  0  0            999 V2000
    3.0422  -19.4792    0.0000 C   0  0
    3.7526  -19.0609    0.0000 C   0  0
    3.0422  -20.3042    0.0000 C   0  0
    3.7469  -18.2359    0.0000 N   0  0
    2.3261  -19.0667    0.0000 C   0  0
    4.4687  -19.4620    0.0000 N   0  0
    2.3261  -20.7167    0.0000 C   0  0
    1.6156  -20.3042    0.0000 C   0  0
    4.4573  -17.8120    0.0000 C   0  0
    1.6156  -19.4792    0.0000 C   0  0
    4.4401  -16.9870    0.0000 C   0  0
    3.7526  -20.7167    0.0000 N   0  0
   -0.5328  -23.1859    0.0000 N   0  0
    5.1448  -16.5745    0.0000 C   0  0
    4.4745  -20.2984    0.0000 C   0  0
    0.8995  -20.7167    0.0000 O   0  0
    5.1734  -18.2245    0.0000 C   0  0
    0.1891  -22.7734    0.0000 C   0  0
    5.8667  -16.9812    0.0000 C   0  0
    0.1776  -21.9542    0.0000 C   0  0  2  0  0  0
    0.8995  -21.5417    0.0000 C   0  0
    3.7183  -16.5917    0.0000 F   0  0
    5.8781  -17.8062    0.0000 C   0  0
    0.8995  -19.0667    0.0000 O   0  0
    6.5886  -16.5573    0.0000 Br  0  0
   -1.2489  -22.7620    0.0000 C   0  0
   -0.5442  -24.0109    0.0000 C   0  0
   -1.2489  -21.9370    0.0000 C   0  0
   -0.5270  -21.5359    0.0000 C   0  0
    0.1891  -19.4792    0.0000 C   0  0
    0.4624  -21.1799    0.0000 H   0  0
  2  1  1  0
  3  1  1  0
  4  2  1  0
  5  1  2  0
  6  2  2  0
  7  3  2  0
  8 10  2  0
  9  4  1  0
 10  5  1  0
 11  9  1  0
 12  3  1  0
 13 18  1  0
 14 11  2  0
 15 12  2  0
 16  8  1  0
 17  9  2  0
 18 20  1  0
 19 23  2  0
 20 21  1  1
 21 16  1  0
 22 11  1  0
 23 17  1  0
 24 10  1  0
 25 19  1  0
 26 28  1  0
 27 13  1  0
 28 29  1  0
 29 20  1  0
 30 24  1  0
  8  7  1  0
 15  6  1  0
 14 19  1  0
 13 26  1  0
 20 31  1  6
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDC00024>
5.74472749489669

$$$$

  SciTegic07061118172D

 34 38  0  0  0  0            999 V2000
   -3.9805   -6.5761    0.0000 C   0  0
   -3.9816   -7.4026    0.0000 C   0  0
   -3.2675   -7.8150    0.0000 C   0  0
   -2.5519   -7.4021    0.0000 C   0  0
   -2.5547   -6.5725    0.0000 C   0  0
   -3.2693   -6.1638    0.0000 C   0  0
   -1.8375   -7.8131    0.0000 N   0  0
   -3.2718   -5.3397    0.0000 N   0  0
   -2.5574   -4.9262    0.0000 C   0  0
   -2.5579   -4.1057    0.0000 C   0  0
   -3.2710   -3.6920    0.0000 O   0  0
   -3.9853   -4.1049    0.0000 C   0  0
   -3.9864   -4.9316    0.0000 C   0  0
   -4.6956   -7.8141    0.0000 N   0  0
   -5.4115   -7.3986    0.0000 C   0  0
   -6.1299   -7.8066    0.0000 C   0  0
   -6.1334   -8.6311    0.0000 O   0  0
   -5.4151   -9.0458    0.0000 C   0  0
   -4.6970   -8.6362    0.0000 C   0  0
   -1.1245   -7.3998    0.0000 C   0  0
   -0.4135   -7.8113    0.0000 N   0  0
    0.2991   -7.3987    0.0000 C   0  0
    0.2982   -6.5737    0.0000 C   0  0
   -0.4211   -6.1630    0.0000 C   0  0
   -1.1308   -6.5778    0.0000 N   0  0
   -0.4253   -5.3389    0.0000 N   0  0
    0.2862   -4.9232    0.0000 C   0  0
    1.7098   -4.0940    0.0000 C   0  0
    0.2809   -4.1032    0.0000 C   0  0
    0.9875   -3.6891    0.0000 C   0  0
    1.7136   -4.9190    0.0000 C   0  0
    1.0049   -5.3303    0.0000 C   0  0
   -1.1412   -4.9305    0.0000 C   0  0
    2.4286   -5.3287    0.0000 C   0  0
  8  9  1  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  4  5  1  0
  7 20  1  0
  2  3  1  0
 20 21  2  0
  5  6  2  0
 21 22  1  0
  6  1  1  0
 22 23  2  0
  8 13  1  0
 23 24  1  0
  9 10  1  0
 24 25  2  0
 25 20  1  0
 10 11  1  0
 24 26  1  0
 11 12  1  0
 26 27  1  0
 27 32  2  0
 12 13  1  0
 31 28  2  0
 28 30  1  0
 29 27  1  0
 29 30  2  0
  1  2  2  0
  2 14  1  0
 31 32  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
 26 33  1  0
  6  8  1  0
 31 34  1  0
M  END

><pIC50 value against TTDS00008>
6.93930215964639

><pIC50 value against TTDC00024>
6.30016227413275

$$$$

  SciTegic01161211243D

 38 42  0  0  0  0            999 V2000
    9.7204  -10.5559    0.0000 C   0  0
    9.7191  -11.3789    0.0000 C   0  0
   10.4351  -11.7896    0.0000 C   0  0
   10.4332  -10.1408    0.0000 C   0  0
   11.1454  -10.5519    0.0000 C   0  0
   11.1457  -11.3789    0.0000 C   0  0
   11.9338  -11.6313    0.0000 N   0  0
   12.4163  -10.9695    0.0000 C   0  0
   11.9332  -10.2992    0.0000 C   0  0
   13.2413  -10.9736    0.0000 O   0  0
   12.1881   -9.5084    0.0000 C   0  0
   11.6327   -8.8925    0.0000 C   0  0
   11.8881   -8.1111    0.0000 C   0  0
   11.3291   -7.5000    0.0000 C   0  0
   10.5268   -7.6747    0.0000 C   0  0
   10.2733   -8.4574    0.0000 C   0  0
   10.8253   -9.0738    0.0000 C   0  0
   12.9937   -9.3379    0.0000 N   0  0
   13.2484   -8.5471    0.0000 C   0  0
   14.0443   -8.3744    0.0000 C   0  0
   14.2991   -7.5844    0.0000 C   0  0
   13.7479   -6.9720    0.0000 C   0  0
   12.9385   -7.1551    0.0000 C   0  0
   12.6876   -7.9359    0.0000 C   0  0
    9.0037  -11.7896    0.0000 C   0  0
    8.2879  -11.3797    0.0000 O   0  0
    9.0041  -12.6146    0.0000 O   0  0
    8.2875  -10.5546    0.0000 C   0  0
   13.9976   -6.1885    0.0000 N   0  0
   14.8022   -6.0084    0.0000 C   0  0
   13.4428   -5.5762    0.0000 C   0  0
   15.3615   -6.6206    0.0000 C   0  0
   15.0519   -5.2248    0.0000 O   0  0
   16.1661   -6.4449    0.0000 N   0  0
   16.7819   -6.9907    0.0000 C   0  0
   17.4948   -6.5756    0.0000 N   0  0
   17.3191   -5.7666    0.0000 C   0  0
   16.4983   -5.6844    0.0000 C   0  0
 11 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
  8 10  2  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
  9 11  2  0
 23 24  2  0
 24 19  1  0
  2 25  1  0
 11 12  1  0
 25 26  1  0
  2  3  1  0
 25 27  2  0
 12 13  2  0
 26 28  1  0
  3  6  2  0
 22 29  1  0
 13 14  1  0
 29 30  1  0
  1  2  2  0
 29 31  1  0
 14 15  2  0
 30 32  1  0
  5  4  2  0
 30 33  2  0
 15 16  1  0
 32 34  1  0
 34 35  1  0
  6  7  1  0
 16 17  2  0
 17 12  1  0
  7  8  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 34  1  0
M  END

><pIC50 value against TTDS00008>
8.22184874961636

><pIC50 value against TTDC00024>
7.18045606445813

$$$$

  SciTegic04301217312D

 31 34  0  0  0  0            999 V2000
   15.3713   -0.9119    0.0000 C   0  0
   15.3701   -1.7386    0.0000 C   0  0
   16.0845   -2.1512    0.0000 C   0  0
   16.0827   -0.4994    0.0000 C   0  0
   16.8024   -1.7357    0.0000 C   0  0
   16.7975   -0.9082    0.0000 C   0  0
   17.4581   -2.2498    0.0000 N   0  0
   18.2682   -2.0570    0.0000 C   0  0
   18.6203   -1.3027    0.0000 C   0  0
   17.4397   -0.3853    0.0000 C   0  0
   18.2558   -0.5568    0.0000 C   0  0
   18.8103    0.0635    0.0000 C   0  0
   18.5499    0.8554    0.0000 N   0  0
   17.7299    1.0236    0.0000 C   0  0
   17.1790    0.4019    0.0000 N   0  0
   17.4693    1.8057    0.0000 N   0  0
   16.6617    1.9710    0.0000 C   0  0
   16.4063    2.7534    0.0000 C   0  0
   15.5995    2.9190    0.0000 C   0  0
   15.0516    2.3018    0.0000 C   0  0
   15.3160    1.5164    0.0000 C   0  0
   16.1222    1.3547    0.0000 C   0  0
   18.7891   -2.6959    0.0000 S   0  0
   14.7712    0.8978    0.0000 C   0  0
   13.9629    1.0603    0.0000 C   0  0
   13.4180    0.4416    0.0000 C   0  0
   12.6098    0.6041    0.0000 N   0  0
   12.0649   -0.0147    0.0000 C   0  0
   12.3463    1.3852    0.0000 C   0  0
   16.9555    3.3684    0.0000 Cl  0  0
   14.6557   -2.1503    0.0000 Cl  0  0
 14 15  2  0
 15 10  1  0
  5  7  1  0
 14 16  1  0
  1  2  2  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  6  4  2  0
 18 19  1  0
 11  9  1  0
 19 20  2  0
  8  9  1  0
 20 21  1  0
  4  1  1  0
 21 22  2  0
 22 17  1  0
  8 23  2  0
 10 11  2  0
 21 24  1  0
  2  3  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 12 13  2  0
 27 28  1  0
  6 10  1  0
 27 29  1  0
 13 14  1  0
 18 30  1  0
  3  5  2  0
  2 31  1  0
M  END

><pIC50 value against TTDS00008>
7.2518119729938

><pIC50 value against TTDC00024>
5.55284196865778

$$$$

  Mrv0541 04051115152D          

 22 24  0  0  0  0            999 V2000
    0.4405   -2.2341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444   -1.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8694   -1.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -0.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396   -0.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6541   -1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6541   -1.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9396   -2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252   -1.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252   -1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856   -0.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2345   -0.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6214    0.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569    0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7774    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489   -0.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295    1.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444    1.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569    2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5444    2.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569    3.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2806    2.9540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  9  1  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4 10  1  0  0  0  0
 11  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 13 12  1  0  0  0  0
 16 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 18 14  1  0  0  0  0
 15 16  2  0  0  0  0
 17 15  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
7.69897000433602

><pIC50 value against TTDC00024>
7.52287874528034

$$$$

          11280714502D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
   13.5417  -11.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0542  -11.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9667  -14.1667    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1542  -14.7500    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5417  -12.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4542  -13.8250    0.0000 N   0  0  3  0  0  0           0  0  0
   14.0500  -10.5167    0.0000 N   0  0  0  0  0  0           0  0  0
   13.0167  -11.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5792  -11.4167    0.0000 N   0  0  0  0  0  0           0  0  0
   13.0167  -12.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5667  -10.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5042  -11.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7417  -14.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5042  -12.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9375  -14.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5542   -9.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0625  -12.3250    0.0000 N   0  0  0  0  0  0           0  0  0
   15.0750   -9.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5792  -12.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0917  -10.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4625  -13.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6000   -9.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0292   -9.3250    0.0000 F   0  0  0  0  0  0           0  0  0
   11.9792  -12.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   15.6042  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9792  -11.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   16.1167   -9.3042    0.0000 Br  0  0  0  0  0  0           0  0  0
   11.9792  -12.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4667  -11.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  3  2  0     0  0
  5  1  1  0     0  0
  6 21  1  0     0  0
  7  2  1  0     0  0
  8  1  2  0     0  0
  9  2  2  0     0  0
 10  5  2  0     0  0
 11  7  1  0     0  0
 12  8  1  0     0  0
 13 15  2  0     0  0
 14 12  2  0     0  0
 15  6  1  0     0  0
 16 11  1  0     0  0
 17  5  1  0     0  0
 18 16  2  0     0  0
 19 17  2  0     0  0
 20 11  2  0     0  0
 21 28  1  0     0  0
 22 25  2  0     0  0
 23 16  1  0     0  0
 24 14  1  0     0  0
 25 20  1  0     0  0
 26 12  1  0     0  0
 27 22  1  0     0  0
 28 24  1  0     0  0
 29 26  1  0     0  0
 10 14  1  0     0  0
 19  9  1  0     0  0
 18 22  1  0     0  0
  4 13  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.52287874528034

><pIC50 value against TTDC00024>
5.82390874094432

$$$$

  CDK    9/16/09,9:56

 29 33  0  0  0  0  0  0  0  0999 V2000
   -4.8973  -18.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8984  -19.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1836  -19.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1854  -18.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4700  -18.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666  -19.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474  -19.9365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0270  -19.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0305  -18.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7543  -18.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3114  -19.9299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3224  -18.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5677  -18.6066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387  -17.4527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4323  -17.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200  -17.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8012  -17.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110  -17.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7937  -16.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261  -16.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7588  -17.4454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017  -15.8455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0235  -15.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314  -15.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0180  -14.4169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1920  -14.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795  -15.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287  -13.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6048  -18.2835    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0  0  0  0 
 14 12  2  0  0  0  0 
  9 12  1  0  0  0  0 
  1  2  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 21  1  0  0  0  0 
  9 10  2  0  0  0  0 
 19 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  1  0  0  0  0 
  8 11  2  0  0  0  0 
 12 13  1  0  0  0  0 
  2  3  1  0  0  0  0 
 22 27  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  3  6  2  0  0  0  0 
 25 28  1  0  0  0  0 
 13 16  1  0  0  0  0 
  1 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.10790539730952

><pIC50 value against TTDC00024>
7.39794000867204

$$$$

  CDK    9/16/09,9:48

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.7783    1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770    0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893   -0.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4873    1.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084    0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9274   -0.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6474    0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6436    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9200    1.4469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4834    2.2575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0642    1.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300   -1.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3623   -0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0748    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7868   -0.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4987    0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4966    1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7767    1.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0677    1.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2135   -0.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2086    1.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2274    0.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4 11  1  0  0  0  0 
  1 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
  7 13  1  6  0  0  0 
  3  6  2  0  0  0  0 
  8 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 21  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
  8 23  1  1  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.67778070526608

><pIC50 value against TTDC00024>
6.2518119729938

$$$$

  SciTegic04301217312D

 30 33  0  0  0  0            999 V2000
   15.3521  -15.5824    0.0000 C   0  0
   15.3509  -16.4094    0.0000 C   0  0
   16.0653  -16.8220    0.0000 C   0  0
   16.0635  -15.1700    0.0000 C   0  0
   16.7832  -16.4065    0.0000 C   0  0
   16.7784  -15.5788    0.0000 C   0  0
   17.4391  -16.9207    0.0000 N   0  0
   18.2493  -16.7277    0.0000 C   0  0
   18.6015  -15.9734    0.0000 C   0  0
   17.4207  -15.0559    0.0000 C   0  0
   18.2369  -15.2274    0.0000 C   0  0
   18.7915  -14.6071    0.0000 C   0  0
   18.5311  -13.8151    0.0000 N   0  0
   17.7110  -13.6469    0.0000 C   0  0
   17.1600  -14.2685    0.0000 N   0  0
   17.4503  -12.8646    0.0000 N   0  0
   16.6425  -12.6992    0.0000 C   0  0
   16.3873  -11.9168    0.0000 C   0  0
   15.5803  -11.7513    0.0000 N   0  0
   15.0323  -12.3685    0.0000 C   0  0
   15.2968  -13.1540    0.0000 C   0  0
   16.1031  -13.3158    0.0000 C   0  0
   18.7703  -17.3668    0.0000 S   0  0
   14.7519  -13.7727    0.0000 C   0  0
   13.9435  -13.6102    0.0000 C   0  0
   13.3986  -14.2289    0.0000 C   0  0
   12.5903  -14.0664    0.0000 N   0  0
   12.0453  -14.6852    0.0000 C   0  0
   12.3269  -13.2851    0.0000 C   0  0
   14.6365  -16.8210    0.0000 Cl  0  0
  3  5  2  0
 14 15  2  0
 15 10  1  0
  5  7  1  0
 14 16  1  0
  1  2  2  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  6  4  2  0
 18 19  1  0
 11  9  1  0
 19 20  2  0
  8  9  1  0
 20 21  1  0
  4  1  1  0
 21 22  2  0
 22 17  1  0
  8 23  2  0
 10 11  2  0
 21 24  1  0
  2  3  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 12 13  2  0
 27 28  1  0
  6 10  1  0
 27 29  1  0
 13 14  1  0
  2 30  1  0
M  END

><pIC50 value against TTDS00008>
7.95860731484177

><pIC50 value against TTDC00024>
7.95860731484177

$$$$

          11280715322D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    7.9417   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -7.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -8.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -7.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1000   -6.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000   -9.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2792   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -8.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2750   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -9.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6417   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9375   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -8.4792    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7417   -4.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3875   -4.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -8.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6750   -3.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8542   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0292   -7.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -9.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9625  -10.1417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  8  1  0     0  0
  7  3  1  0     0  0
  8  1  2  0     0  0
  9 11  1  0     0  0
 10  5  1  0     0  0
 11  2  1  0     0  0
 12  9  2  0     0  0
 13  6  1  0     0  0
 14 11  2  0     0  0
 15 18  1  0     0  0
 16  3  2  0     0  0
 17 15  2  0     0  0
 18 13  1  0     0  0
 19 20  2  0     0  0
 20 14  1  0     0  0
 21 15  1  0     0  0
 22  8  1  0     0  0
 23 10  1  0     0  0
 24 19  1  0     0  0
 25 24  1  0     0  0
 10  6  2  0     0  0
  9  7  1  0     0  0
 12 19  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.17392519729917

><pIC50 value against TTDC00024>
5.26760624017703

$$$$

          11280715462D 1   1.00000     0.00000     0

 36 38  0     0  0            999 V2000
    1.9750   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -0.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2542   -0.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9750    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833    0.8083    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8833   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917    2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167    2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042    2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -1.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4042   -1.6792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6083   -0.4375    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1750   -3.7417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8417    0.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4042    3.2958    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4042   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8875   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6000   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167    3.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8875   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8875   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  6  2  0     0  0
 11 15  1  0     0  0
 12 10  1  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15  9  2  0     0  0
 16 17  1  0     0  0
 17 14  2  0     0  0
 18 13  1  0     0  0
 19  7  2  0     0  0
 20  7  1  0     0  0
 21 12  1  0     0  0
 22 28  1  0     0  0
 23 18  1  0     0  0
 24 17  1  0     0  0
 25 20  1  0     0  0
 26 22  1  0     0  0
 27 22  1  0     0  0
 28 32  1  0     0  0
 29 21  1  0     0  0
 30 24  1  0     0  0
 31 23  1  0     0  0
 32 33  1  0     0  0
 33 29  1  0     0  0
 34 26  1  0     0  0
 35 27  1  0     0  0
 36 25  1  0     0  0
  9  6  1  0     0  0
 18 16  2  0     0  0
 11 12  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.33724216831843

><pIC50 value against TTDC00024>
8.58502665202918

$$$$

  CDK    9/16/09,9:56

 23 26  0  0  0  0  0  0  0  0999 V2000
    2.4027   -7.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016   -8.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164   -9.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1146   -7.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300   -7.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334   -8.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5526   -9.1532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2730   -8.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2695   -7.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5457   -7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9886   -9.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9776   -7.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7323   -7.8233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613   -6.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8677   -6.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800   -7.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1012   -7.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5110   -6.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0937   -5.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739   -5.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412   -6.6621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2534   -6.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8245   -6.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8 11  2  0  0  0  0 
 12 13  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  6  2  0  0  0  0 
 13 16  1  0  0  0  0 
 15 14  1  0  0  0  0 
 14 12  2  0  0  0  0 
  9 12  1  0  0  0  0 
  1  2  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 21  1  0  0  0  0 
  9 10  2  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 21 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.06550154875643

><pIC50 value against TTDC00024>
6.4089353929735

$$$$

          11280715462D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
    0.0250    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417    0.2833    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6958    0.2958    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7417    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4083    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4083    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1208    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8333    1.5250    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8333    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -1.1417    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1250   -2.1917    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.1250   -3.8500    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7417    2.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1208    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958   -0.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3292   -1.8625    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.5583    0.2833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4125   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8458   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4125   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8458   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542    0.7083    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.0250    3.1833    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.8375   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8375   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1333   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667    2.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542    3.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5500   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0875   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -1.4417    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  2  1  0     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  8  2  2  0     0  0
  9  7  1  0     0  0
 10  7  2  0     0  0
 11 12  2  0     0  0
 12 10  1  0     0  0
 13  6  1  0     0  0
 14 28  1  0     0  0
 15 23  1  0     0  0
 16  5  1  0     0  0
 17  5  2  0     0  0
 18  9  2  0     0  0
 19  6  2  0     0  0
 20 13  1  0     0  0
 21 12  1  0     0  0
 22 24  1  0     0  0
 23 25  1  0     0  0
 24 14  1  0     0  0
 25 14  1  0     0  0
 26 17  1  0     0  0
 27 16  1  0     0  0
 28 29  1  0     0  0
 29 34  1  0     0  0
 30 15  1  0     0  0
 31 32  2  0     0  0
 32 17  1  0     0  0
 33 16  2  0     0  0
 34 21  1  0     0  0
 35 20  1  0     0  0
 36 20  1  0     0  0
 37 20  1  0     0  0
  8  9  1  0     0  0
 11 18  1  0     0  0
 33 31  1  0     0  0
 22 15  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.85387196432176

><pIC50 value against TTDC00024>
8.15490195998574

$$$$

  CDK    9/16/09,9:56

 30 34  0  0  0  0  0  0  0  0999 V2000
    2.5236  -25.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224  -26.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372  -26.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2354  -24.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9508  -25.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542  -26.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734  -26.5199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3938  -26.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3904  -25.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6666  -24.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1094  -26.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984  -24.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8531  -25.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1821  -24.0361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9885  -23.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4008  -24.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2220  -24.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6318  -23.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2145  -23.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3947  -23.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6620  -24.0287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6225  -22.4288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4475  -22.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8555  -21.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6805  -21.7015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0942  -22.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9156  -22.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3275  -21.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9117  -20.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0841  -20.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 12  2  0  0  0  0 
  9 12  1  0  0  0  0 
  1  2  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 21  1  0  0  0  0 
  9 10  2  0  0  0  0 
 19 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
  8 11  2  0  0  0  0 
 23 24  1  0  0  0  0 
 12 13  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  6  2  0  0  0  0 
 13 16  1  0  0  0  0 
 15 14  1  0  0  0  0 
 25 30  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.18045606445813

><pIC50 value against TTDC00024>
7.69897000433602

$$$$

          11280714502D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    6.4667  -16.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792  -16.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917  -15.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9750  -16.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4667  -17.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417  -16.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167  -16.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792  -15.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042  -16.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9417  -17.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292  -17.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292  -16.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0000  -14.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292  -15.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875  -17.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3417  -19.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5042  -17.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5250  -15.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042  -17.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9542  -14.8542    0.0000 F   0  0  0  0  0  0           0  0  0
    8.0125  -16.6417    0.0000 F   0  0  0  0  0  0           0  0  0
    3.8625  -19.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542  -18.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0417  -14.8292    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.9042  -18.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042  -16.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3875  -18.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8667  -18.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875  -19.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250  -19.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917  -16.9625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  2  2  0     0  0
 10  5  2  0     0  0
 11 12  2  0     0  0
 12  6  1  0     0  0
 13  8  2  0     0  0
 14  7  1  0     0  0
 15  5  1  0     0  0
 16 22  1  0     0  0
 17 15  2  0     0  0
 18 13  1  0     0  0
 19 11  1  0     0  0
 20  8  1  0     0  0
 21  7  1  0     0  0
 22 29  1  0     0  0
 23 28  1  0     0  0
 24 18  1  0     0  0
 25 19  1  0     0  0
 26 12  1  0     0  0
 27 25  1  0     0  0
 28 27  1  0     0  0
 29 27  1  0     0  0
 30 16  1  0     0  0
 31 26  1  0     0  0
 11 10  1  0     0  0
 17  9  1  0     0  0
 14 18  2  0     0  0
 23 16  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8

><pIC50 value against TTDC00024>
5.82390874094432

$$$$

          11280715462D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    2.2542    0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792    0.3958    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5417    0.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9792   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292    0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417    2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292    1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958    1.6375    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5958    0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -0.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1125   -2.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    0.1125   -3.7417    0.0000 N   0  0  3  0  0  0           0  0  0
    0.1167    2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -0.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9792    2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -1.6750    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.3208    0.3958    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8250   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3125   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792    2.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917    1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042    2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917    3.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042    2.8833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  5  2  0     0  0
  8  7  1  0     0  0
  9  6  2  0     0  0
 10 15  1  0     0  0
 11  9  1  0     0  0
 12  4  1  0     0  0
 13 24  1  0     0  0
 14 21  1  0     0  0
 15  8  2  0     0  0
 16  4  2  0     0  0
 17  5  1  0     0  0
 18 12  1  0     0  0
 19 11  1  0     0  0
 20 22  1  0     0  0
 21 23  1  0     0  0
 22 13  1  0     0  0
 23 13  1  0     0  0
 24 25  1  0     0  0
 25 27  1  0     0  0
 26 14  1  0     0  0
 27 19  1  0     0  0
 28 18  1  0     0  0
 29 18  1  0     0  0
 30 18  1  0     0  0
 31 17  1  0     0  0
 32 17  2  0     0  0
 33 32  1  0     0  0
 34 31  2  0     0  0
 35 33  2  0     0  0
  8  6  1  0     0  0
 10 11  2  0     0  0
 34 35  1  0     0  0
 20 14  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.26760624017703

><pIC50 value against TTDC00024>
6.85387196432176

$$$$

          08180812472D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    0.1324  -17.5084    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8514  -17.0959    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8514  -16.2662    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1324  -15.8491    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5821  -17.0959    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5820  -16.2616    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3754  -16.0038    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8658  -16.6786    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3754  -17.3535    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1332  -15.0241    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8481  -14.6124    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5610  -15.0284    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5576  -13.3783    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8462  -13.7918    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2767  -13.7914    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2718  -14.6151    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0538  -14.8743    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5419  -14.2107    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0616  -13.5415    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6303  -15.2192    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.0782  -14.6061    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4373  -15.0476    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6908  -16.6786    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1795  -16.0136    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9642  -16.2686    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9642  -17.0936    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1795  -17.3484    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3669  -14.2155    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6317  -17.5785    0.0000 C   0  0  0  0  0  0           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
 18 28  1  0     0  0
 15 13  1  0     0  0
 26 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.60205999132796

><pIC50 value against TTDC00024>
7.10790539730952

$$$$

          11280715452D 1   1.00000     0.00000     0

 37 39  0     0  0            999 V2000
   -0.8125    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -0.3417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5333   -0.3375    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8125    0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2458    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2458    0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6708    0.9000    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.6708    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -1.5875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0958    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167    0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -1.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3292    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167    2.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -1.1750    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.3958   -0.3417    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9625   -2.8250    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6167    3.3833    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0542    0.8958    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6750   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6750   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3958   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0500   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9708   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2500   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0500    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292    3.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2500   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5375   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  7  2  0     0  0
 11 16  1  0     0  0
 12 10  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15  6  2  0     0  0
 16  9  2  0     0  0
 17  5  2  0     0  0
 18 20  2  0     0  0
 19 14  2  0     0  0
 20 15  1  0     0  0
 21 13  1  0     0  0
 22 12  1  0     0  0
 23 27  1  0     0  0
 24 19  1  0     0  0
 25 20  1  0     0  0
 26 28  1  0     0  0
 27 26  1  0     0  0
 28 22  1  0     0  0
 29 21  1  0     0  0
 30 21  1  0     0  0
 31 21  1  0     0  0
 32 23  1  0     0  0
 33 23  1  0     0  0
 34 25  1  0     0  0
 35 24  1  0     0  0
 36 32  1  0     0  0
 37 33  1  0     0  0
  7  9  1  0     0  0
 19 18  1  0     0  0
 12 11  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.82390874094432

><pIC50 value against TTDC00024>
8.69897000433602

$$$$

          11290713132D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    7.6027   -8.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6016   -9.2232    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3164   -9.6360    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3146   -7.9830    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0300   -8.3922    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0307   -9.2232    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7497   -9.6362    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4683   -9.2194    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4635   -8.3852    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7440   -7.9759    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1844   -9.6291    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8882   -7.9835    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8914   -7.1534    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1777   -6.7411    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4623   -7.1538    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4652   -7.9831    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1795   -8.3916    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6067   -6.7423    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1807   -9.2166    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3165  -10.4610    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8972   -9.2138    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6110   -9.6270    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3234   -9.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3206   -8.3866    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5995   -7.9770    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8901   -8.3940    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0329   -7.9704    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7495   -8.3791    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4619   -7.9629    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1785   -8.3717    0.0000 N   0  0  3  0  0  0           0  0  0
   16.2695   -9.1878    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0773   -9.3551    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4861   -8.6384    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9308   -8.0283    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  5  4  2  0     0  0
 13 18  1  0     0  0
  8  9  1  0     0  0
 17 19  1  0     0  0
  4  1  1  0     0  0
  3 20  1  0     0  0
  9 10  2  0     0  0
 11 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
  8 11  1  0     0  0
 23 24  2  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
  1 12  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  1  0     0  0
 24 27  1  0     0  0
 12 13  2  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.25570701687732

><pIC50 value against TTDC00024>
6.01772876696043

$$$$

  SciTegic01161211233D

 35 39  0  0  0  0            999 V2000
    2.8361  -10.3125    0.0000 C   0  0
    2.8349  -11.1398    0.0000 C   0  0
    3.5497  -11.5527    0.0000 C   0  0
    3.5479   -9.8997    0.0000 C   0  0
    4.2633  -10.3088    0.0000 C   0  0
    4.2636  -11.1399    0.0000 C   0  0
    5.0540  -11.3965    0.0000 N   0  0
    5.5424  -10.7240    0.0000 C   0  0
    5.0536  -10.0518    0.0000 C   0  0
    6.3674  -10.7237    0.0000 O   0  0
    5.3083   -9.2671    0.0000 C   0  0
    4.7561   -8.6542    0.0000 C   0  0
    5.0155   -7.8700    0.0000 C   0  0
    4.4640   -7.2574    0.0000 C   0  0
    3.6562   -7.4290    0.0000 C   0  0
    3.4027   -8.2185    0.0000 C   0  0
    3.9559   -8.8278    0.0000 C   0  0
    6.1152   -9.0954    0.0000 N   0  0
    6.3699   -8.3107    0.0000 C   0  0
    7.1760   -8.1409    0.0000 C   0  0
    7.4308   -7.3571    0.0000 C   0  0
    6.8783   -6.7432    0.0000 C   0  0
    6.0677   -6.9185    0.0000 C   0  0
    5.8167   -7.7021    0.0000 C   0  0
    7.1319   -5.9581    0.0000 C   0  0
    7.9386   -5.7853    0.0000 N   0  0
    8.4915   -6.4021    0.0000 C   0  0
    9.2951   -6.2319    0.0000 C   0  0
    9.5529   -5.4479    0.0000 C   0  0
    9.0007   -4.8337    0.0000 C   0  0
    8.1907   -5.0035    0.0000 C   0  0
    2.1201  -11.5518    0.0000 C   0  0
    1.4060  -11.1387    0.0000 O   0  0
    2.1195  -12.3768    0.0000 O   0  0
    1.4066  -10.3137    0.0000 C   0  0
 16 17  2  0
 17 12  1  0
  7  8  1  0
 11 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
  8 10  2  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
  9 11  2  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 11 12  1  0
 25 26  1  0
 26 27  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 14 15  2  0
  2 32  1  0
  5  4  2  0
 32 33  1  0
 15 16  1  0
 32 34  2  0
  6  7  1  0
 33 35  1  0
M  END

><pIC50 value against TTDS00008>
7.44369749923271

><pIC50 value against TTDC00024>
7.14874165128093

$$$$

          11280715462D 1   1.00000     0.00000     0

 40 43  0     0  0            999 V2000
    2.0542    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -0.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3417   -0.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8000    1.1500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8000    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -1.3375    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0958   -5.0542    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0958   -3.4042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7750    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -1.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2042    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875    2.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -0.9250    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.5208   -0.0917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8083   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875    3.6333    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9250    1.1458    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0958   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000    4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  7  2  0     0  0
 11 18  1  0     0  0
 12 10  1  0     0  0
 13  5  1  0     0  0
 14 26  1  0     0  0
 15 31  1  0     0  0
 16  6  1  0     0  0
 17  6  2  0     0  0
 18  9  2  0     0  0
 19  5  2  0     0  0
 20 22  2  0     0  0
 21 16  2  0     0  0
 22 17  1  0     0  0
 23 13  1  0     0  0
 24 12  1  0     0  0
 25 27  1  0     0  0
 26 28  1  0     0  0
 27 15  1  0     0  0
 28 15  1  0     0  0
 29 21  1  0     0  0
 30 22  1  0     0  0
 31 39  1  0     0  0
 32 14  1  0     0  0
 33 23  1  0     0  0
 34 23  1  0     0  0
 35 23  1  0     0  0
 36 24  1  0     0  0
 37 30  1  0     0  0
 38 29  1  0     0  0
 39 40  1  0     0  0
 40 36  1  0     0  0
  9  7  1  0     0  0
 20 21  1  0     0  0
 11 12  2  0     0  0
 25 14  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.52287874528034

><pIC50 value against TTDC00024>
9.39794000867204

$$$$

          11280715002D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
   12.4667   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4042   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8917   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6625   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0792   -3.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4792   -4.0792    0.0000 S   0  0  3  0  0  0           0  0  0
   12.8042   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6250   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4042   -5.5750    0.0000 N   0  0  0  0  0  0           0  0  0
   13.6167   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7917   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6250   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9042   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6292    1.7583    0.0000 N   0  0  3  0  0  0           0  0  0
   12.8042    0.3333    0.0000 N   0  0  3  0  0  0           0  0  0
    8.8000   -3.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1667   -4.8500    0.0000 O   0  0  0  0  0  0           0  0  0
   14.8750    2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7167   -4.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9042   -5.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0500    2.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2792    1.7458    0.0000 O   0  0  0  0  0  0           0  0  0
   12.8042    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0417    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3917    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6292    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3917   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2917    3.1750    0.0000 O   0  0  0  0  0  0           0  0  0
   14.2250   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5667   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3917   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8042   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0042   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1792   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6 14  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  7  1  0     0  0
 11  5  1  0     0  0
 12  8  1  0     0  0
 13  8  2  0     0  0
 14 13  1  0     0  0
 15 26  1  0     0  0
 16 34  1  0     0  0
 17  6  2  0     0  0
 18  6  2  0     0  0
 19 23  1  0     0  0
 20  3  2  0     0  0
 21 12  2  0     0  0
 22 14  2  0     0  0
 23 15  1  0     0  0
 24 19  2  0     0  0
 25 27  1  0     0  0
 26 28  1  0     0  0
 27 16  1  0     0  0
 28 16  1  0     0  0
 29  6  1  0     0  0
 30  7  1  0     0  0
 31 19  1  0     0  0
 32 10  1  0     0  0
 33 11  1  0     0  0
 34 35  1  0     0  0
 35 30  1  0     0  0
 36 29  1  0     0  0
 37 32  1  0     0  0
 38 33  1  0     0  0
 11 10  2  0     0  0
 37 38  1  0     0  0
  9 12  1  0     0  0
 21 22  1  0     0  0
 15 25  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.09691001300806

><pIC50 value against TTDC00024>
6.39794000867204

$$$$

          11280715322D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    7.9417   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -7.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -8.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -7.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1000   -6.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000   -9.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2792   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -8.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2750   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -9.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -8.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6417   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -9.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9375   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -8.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6792   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667  -10.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7417   -4.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3875   -4.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542  -10.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6750   -3.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8542   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0292   -7.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542  -11.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2500   -8.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -9.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375  -10.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417  -11.7917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  8  1  0     0  0
  7  3  1  0     0  0
  8  1  2  0     0  0
  9 11  1  0     0  0
 10  5  1  0     0  0
 11  2  1  0     0  0
 12  9  2  0     0  0
 13 19  2  0     0  0
 14  6  1  0     0  0
 15 11  2  0     0  0
 16 13  1  0     0  0
 17 22  1  0     0  0
 18  3  2  0     0  0
 19 15  1  0     0  0
 20 16  1  0     0  0
 21 17  2  0     0  0
 22 14  1  0     0  0
 23 20  2  0     0  0
 24 17  1  0     0  0
 25  8  1  0     0  0
 26 10  1  0     0  0
 27 23  1  0     0  0
 28 16  2  0     0  0
 29 28  1  0     0  0
 30 29  2  0     0  0
 31 27  1  0     0  0
 10  6  2  0     0  0
  9  7  1  0     0  0
 13 12  1  0     0  0
 23 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.52287874528034

><pIC50 value against TTDC00024>
5.92081875395237

$$$$

          11280714502D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    5.2667   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -4.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7417   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -5.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7417   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -5.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -7.4542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7875   -5.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1792   -8.6542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8000   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3250   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -8.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -8.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -7.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -7.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -2.9542    0.0000 F   0  0  0  0  0  0           0  0  0
    3.7042   -5.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3292   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -4.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8417   -2.9375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.1875   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750   -9.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -5.0625    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  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12 28  1  0     0  0
 13  3  1  0     0  0
 14 20  1  0     0  0
 15 11  2  0     0  0
 16 13  2  0     0  0
 17  8  2  0     0  0
 18 25  2  0     0  0
 19 21  1  0     0  0
 20 22  1  0     0  0
 21 12  1  0     0  0
 22 12  1  0     0  0
 23 11  1  0     0  0
 24 10  1  0     0  0
 25 17  1  0     0  0
 26  9  1  0     0  0
 27 18  1  0     0  0
 28 29  1  0     0  0
 29 24  1  0     0  0
 30 14  1  0     0  0
 31 26  1  0     0  0
  7 10  1  0     0  0
 16  6  1  0     0  0
 18 15  1  0     0  0
 19 14  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.52287874528034

><pIC50 value against TTDC00024>
5.09691001300806

$$$$

  SciTegic07061118172D

 39 43  0  0  0  0            999 V2000
    4.6517  -26.1445    0.0000 C   0  0
    4.6506  -26.9716    0.0000 C   0  0
    5.3653  -27.3844    0.0000 C   0  0
    6.0815  -26.9712    0.0000 C   0  0
    6.0787  -26.1408    0.0000 C   0  0
    5.3635  -25.7317    0.0000 C   0  0
    6.7966  -27.3824    0.0000 N   0  0
    5.3610  -24.9069    0.0000 N   0  0
    3.9360  -27.3835    0.0000 N   0  0
    3.2194  -26.9677    0.0000 C   0  0
    2.5070  -27.3760    0.0000 C   0  0
    2.5021  -28.2011    0.0000 O   0  0
    3.2158  -28.6163    0.0000 C   0  0
    3.9346  -28.2063    0.0000 C   0  0
    7.5102  -26.9689    0.0000 C   0  0
    8.2218  -27.3806    0.0000 N   0  0
    8.9350  -26.9678    0.0000 C   0  0
    8.9341  -26.1421    0.0000 C   0  0
    8.2142  -25.7309    0.0000 C   0  0
    7.5039  -26.1462    0.0000 N   0  0
    8.2100  -24.9061    0.0000 N   0  0
    8.9221  -24.4901    0.0000 C   0  0
   10.3470  -23.6602    0.0000 C   0  0
    8.9168  -23.6693    0.0000 C   0  0
    9.6241  -23.2548    0.0000 C   0  0
   10.3508  -24.4859    0.0000 C   0  0
    9.6415  -24.8975    0.0000 C   0  0
    7.4935  -24.4974    0.0000 C   0  0
   11.0665  -24.8958    0.0000 C   0  0
   11.0693  -25.7206    0.0000 O   0  0
    8.1999  -23.2616    0.0000 C   0  0
    6.0743  -24.4993    0.0000 C   0  0
    5.3601  -23.2640    0.0000 O   0  0
    4.6452  -23.6773    0.0000 C   0  0
    4.6440  -24.5047    0.0000 C   0  0
    7.4893  -23.6726    0.0000 C   0  0
    6.7694  -23.2576    0.0000 O   0  0
    6.0553  -23.6705    0.0000 C   0  0
    6.7689  -22.4327    0.0000 C   0  0
 18 19  1  0
  9 10  1  0
 19 20  2  0
 20 15  1  0
  4  5  1  0
 19 21  1  0
  2  3  1  0
 21 22  1  0
 22 27  2  0
  5  6  2  0
 26 23  2  0
 23 25  1  0
 24 22  1  0
 24 25  2  0
  6  1  1  0
  1  2  2  0
 26 27  1  0
  9 14  1  0
 10 11  1  0
 11 12  1  0
 21 28  1  0
 12 13  1  0
 26 29  1  0
 13 14  1  0
 29 30  1  0
  4  7  1  0
 24 31  1  0
  8 32  1  0
  7 15  1  0
  3  4  2  0
 15 16  2  0
  6  8  1  0
  8 35  1  0
 32 38  1  0
 38 33  1  0
 33 34  1  0
 34 35  1  0
 16 17  1  0
 28 36  1  0
 36 37  1  0
 17 18  2  0
  2  9  1  0
 37 39  1  0
M  END

><pIC50 value against TTDS00008>
6.4089353929735

><pIC50 value against TTDC00024>
6.14266750356873

$$$$

          11280715462D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    5.3750   -0.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0917   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3750    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292    0.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2375    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167    2.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2375    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8125   -0.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5042   -0.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -4.0250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5167    3.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9542    0.5208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2292   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292    3.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9542   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  5  1  0     0  0
  8  5  2  0     0  0
  9 10  2  0     0  0
 10  8  1  0     0  0
 11  4  2  0     0  0
 12  4  1  0     0  0
 13  7  2  0     0  0
 14 15  1  0     0  0
 15 12  2  0     0  0
 16 11  1  0     0  0
 17  2  1  0     0  0
 18 10  1  0     0  0
 19 24  1  0     0  0
 20 15  1  0     0  0
 21 16  1  0     0  0
 22 19  1  0     0  0
 23 19  1  0     0  0
 24 28  1  0     0  0
 25 18  1  0     0  0
 26 20  1  0     0  0
 27 21  1  0     0  0
 28 29  1  0     0  0
 29 25  1  0     0  0
 30 22  1  0     0  0
 31 23  1  0     0  0
 13  9  1  0     0  0
  3  6  2  0     0  0
 16 14  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.65757731917779

><pIC50 value against TTDC00024>
7.33724216831843

$$$$

          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 TTDC00024>
8.18708664335714

$$$$

          11280715332D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    1.9125   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250   -1.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9417   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -2.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4625   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -3.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4500   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -0.3625    0.0000 F   0  0  0  0  0  0           0  0  0
    4.5000   -1.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3542   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3542   -3.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -3.0542    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  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  4  2  0     0  0
  9  5  2  0     0  0
 10  4  1  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13 11  2  0     0  0
 14  5  1  0     0  0
 15 10  2  0     0  0
 16 15  1  0     0  0
 17 14  2  0     0  0
 18 10  1  0     0  0
 19 12  1  0     0  0
 20 11  1  0     0  0
 21 13  1  0     0  0
 22 16  1  0     0  0
 23 20  1  0     0  0
 24 21  1  0     0  0
  9 13  1  0     0  0
 17  7  1  0     0  0
 16 12  2  0     0  0
M  END

><pIC50 value against TTDS00008>
8.52287874528034

><pIC50 value against TTDC00024>
5.60205999132796

$$$$

  CDK    9/16/09,9:56

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.7736  -13.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7724  -14.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4872  -14.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854  -12.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2008  -13.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2042  -14.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234  -14.4324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438  -14.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6404  -13.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9166  -12.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3594  -14.4257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3484  -12.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1031  -13.1025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4321  -11.9486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2385  -11.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6508  -12.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4720  -12.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8818  -11.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4645  -11.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6447  -11.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9120  -11.9412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8725  -10.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0 
  8 11  2  0  0  0  0 
 12 13  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  6  2  0  0  0  0 
 13 16  1  0  0  0  0 
 15 14  1  0  0  0  0 
 14 12  2  0  0  0  0 
  9 12  1  0  0  0  0 
  1  2  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 21  1  0  0  0  0 
  9 10  2  0  0  0  0 
 19 22  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.65757731917779

><pIC50 value against TTDC00024>
7.09691001300806

$$$$

          11280714502D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    5.3000   -9.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -8.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -9.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -8.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7792   -8.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3375   -9.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7792  -10.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -8.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -9.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -9.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -7.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167  -10.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8292   -7.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000  -11.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    6.3417   -9.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8500   -8.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625  -12.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3542   -7.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -7.1250    0.0000 F   0  0  0  0  0  0           0  0  0
    7.3625   -8.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417  -10.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7417   -8.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8750   -7.1042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.2167  -11.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167  -11.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792  -11.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042  -12.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792  -12.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667  -11.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417  -10.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -9.2292    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  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13 11  2  0     0  0
 14 24  1  0     0  0
 15 12  2  0     0  0
 16  8  2  0     0  0
 17 28  1  0     0  0
 18 20  2  0     0  0
 19 11  1  0     0  0
 20 16  1  0     0  0
 21 10  1  0     0  0
 22  9  1  0     0  0
 23 18  1  0     0  0
 24 25  1  0     0  0
 25 30  1  0     0  0
 26 14  1  0     0  0
 27 14  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
 30 21  1  0     0  0
 31 22  1  0     0  0
  7 10  1  0     0  0
 15  6  1  0     0  0
 18 13  1  0     0  0
 29 17  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.04575749056067

><pIC50 value against TTDC00024>
5.17392519729917

$$$$

  CDK    9/16/09,9:56

 29 33  0  0  0  0  0  0  0  0999 V2000
    9.2277  -18.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2266  -19.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9414  -20.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9396  -18.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550  -18.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6584  -19.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3776  -20.0824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0980  -19.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0945  -18.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3707  -18.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8136  -20.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8026  -18.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5573  -18.7525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8863  -17.5986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6927  -17.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1050  -18.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9262  -18.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3360  -17.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9187  -16.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0989  -16.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3662  -17.5912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3267  -15.9913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8601  -15.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0972  -14.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1511  -16.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8602  -14.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7080  -15.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5757  -14.6245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2536  -14.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0  0  0  0 
 14 12  2  0  0  0  0 
  9 12  1  0  0  0  0 
  1  2  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 21  1  0  0  0  0 
  9 10  2  0  0  0  0 
 19 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
  8 11  2  0  0  0  0 
 23 24  1  0  0  0  0 
 12 13  1  0  0  0  0 
 22 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 27  1  0  0  0  0 
  3  6  2  0  0  0  0 
 26 28  1  0  0  0  0 
 27 28  1  0  0  0  0 
 13 16  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.18045606445813

><pIC50 value against TTDC00024>
7.69897000433602

$$$$

          11280715332D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    1.9125   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250   -1.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3917   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -3.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4625   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -0.3625    0.0000 F   0  0  0  0  0  0           0  0  0
    2.9542   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3542   -3.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917   -0.3500    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.2083   -3.0417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1625   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6875   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7250   -3.3417    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  2  1  0     0  0
  5  1  2  0     0  0
  6  3  2  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9  8  2  0     0  0
 10  7  1  0     0  0
 11 10  2  0     0  0
 12  3  1  0     0  0
 13  7  2  0     0  0
 14 18  2  0     0  0
 15  2  2  0     0  0
 16 10  1  0     0  0
 17 12  2  0     0  0
 18 13  1  0     0  0
 19  8  1  0     0  0
 20  9  1  0     0  0
 21 14  1  0     0  0
 22 24  1  0     0  0
 23 20  1  0     0  0
 24 23  1  0     0  0
 25 19  1  0     0  0
 26 22  1  0     0  0
  6  9  1  0     0  0
 17 15  1  0     0  0
 11 14  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8

><pIC50 value against TTDC00024>
5.03151705144606

$$$$

  SciTegic04301217312D

 31 34  0  0  0  0            999 V2000
   24.2094  -15.3326    0.0000 C   0  0
   24.2082  -16.1595    0.0000 C   0  0
   24.9225  -16.5722    0.0000 C   0  0
   24.9208  -14.9201    0.0000 C   0  0
   25.6405  -16.1566    0.0000 C   0  0
   25.6357  -15.3290    0.0000 C   0  0
   26.2964  -16.6708    0.0000 N   0  0
   27.1066  -16.4778    0.0000 C   0  0
   27.4588  -15.7236    0.0000 C   0  0
   26.2780  -14.8061    0.0000 C   0  0
   27.0942  -14.9776    0.0000 C   0  0
   27.6487  -14.3573    0.0000 C   0  0
   27.3884  -13.5652    0.0000 N   0  0
   26.5683  -13.3970    0.0000 C   0  0
   26.0173  -14.0187    0.0000 N   0  0
   26.3076  -12.6148    0.0000 N   0  0
   25.4998  -12.4494    0.0000 C   0  0
   25.2446  -11.6669    0.0000 C   0  0
   24.4376  -11.5014    0.0000 N   0  0
   23.8896  -12.1187    0.0000 C   0  0
   24.1541  -12.9041    0.0000 C   0  0
   24.9604  -13.0659    0.0000 C   0  0
   27.6276  -17.1169    0.0000 S   0  0
   23.6092  -13.5229    0.0000 C   0  0
   22.8008  -13.3603    0.0000 C   0  0
   22.2559  -13.9791    0.0000 C   0  0
   21.4476  -13.8166    0.0000 N   0  0
   20.9026  -14.4353    0.0000 C   0  0
   21.1841  -13.0352    0.0000 C   0  0
   25.7936  -11.0520    0.0000 C   0  0
   23.4938  -16.5712    0.0000 Cl  0  0
 14 15  2  0
 15 10  1  0
  5  7  1  0
 14 16  1  0
  1  2  2  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  6  4  2  0
 18 19  1  0
 11  9  1  0
 19 20  2  0
  8  9  1  0
 20 21  1  0
  4  1  1  0
 21 22  2  0
 22 17  1  0
  8 23  2  0
 10 11  2  0
 21 24  1  0
  2  3  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 12 13  2  0
 27 28  1  0
  6 10  1  0
 27 29  1  0
 13 14  1  0
 18 30  1  0
  3  5  2  0
  2 31  1  0
M  END

><pIC50 value against TTDS00008>
6.88605664769316

><pIC50 value against TTDC00024>
6.69897000433602

$$$$

          11280715322D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    7.9417   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -7.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -8.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -7.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1000   -6.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000   -9.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2750   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -8.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6417   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9375   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -8.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -9.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -8.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6792   -8.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7417   -4.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3875   -4.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -6.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6750   -3.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8542   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0292   -7.3125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  5  1  0     0  0
 11  8  1  0     0  0
 12  8  2  0     0  0
 13 12  1  0     0  0
 14 13  1  0     0  0
 15  6  1  0     0  0
 16 22  1  0     0  0
 17  3  2  0     0  0
 18 11  2  0     0  0
 19 14  2  0     0  0
 20 13  2  0     0  0
 21 16  2  0     0  0
 22 15  1  0     0  0
 23 14  1  0     0  0
 24 16  1  0     0  0
 25  7  1  0     0  0
 26 10  1  0     0  0
 10  6  2  0     0  0
 11  9  1  0     0  0
 20 18  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.15490195998574

><pIC50 value against TTDC00024>
6.55284196865778

$$$$

          11280715332D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   11.1667   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6792   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1875   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6750   -2.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9292   -3.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3417   -3.5417    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1667   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -4.2042    0.0000 N   0  0  3  0  0  0           0  0  0
   10.6417   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1792   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7042   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2042   -3.6417    0.0000 N   0  0  0  0  0  0           0  0  0
   10.6417   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1167   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1167   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2292   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6917   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6792   -4.5417    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2042   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2167   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6542   -1.5167    0.0000 F   0  0  0  0  0  0           0  0  0
   12.6917   -3.3292    0.0000 F   0  0  0  0  0  0           0  0  0
    9.5917   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
   13.7500   -1.5292    0.0000 Br  0  0  0  0  0  0           0  0  0
    9.5875   -3.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0792   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0750   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  2  1  0     0  0
  5  8  1  0     0  0
  6  5  2  0     0  0
  7  1  1  0     0  0
  8 23  1  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11  3  2  0     0  0
 12  2  2  0     0  0
 13  7  2  0     0  0
 14  9  1  0     0  0
 15 17  2  0     0  0
 16 14  2  0     0  0
 17  8  1  0     0  0
 18 11  1  0     0  0
 19 10  2  0     0  0
 20  7  1  0     0  0
 21 20  2  0     0  0
 22 18  2  0     0  0
 23 29  1  0     0  0
 24 10  1  0     0  0
 25 11  1  0     0  0
 26 16  1  0     0  0
 27 22  1  0     0  0
 28 14  1  0     0  0
 29 26  1  0     0  0
 30 28  1  0     0  0
 16 13  1  0     0  0
 12 21  1  0     0  0
 19 22  1  0     0  0
 15  6  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.69897000433602

><pIC50 value against TTDC00024>
7

$$$$

          11280715462D 1   1.00000     0.00000     0

 36 38  0     0  0            999 V2000
   -0.3583   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625   -2.8292    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2208   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0750   -2.8250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3583   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -3.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5000   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9375   -2.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    0.3542   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7875   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2208   -1.5875    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0750   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7875   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6583   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750   -4.0667    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5000   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7875   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7875   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6625   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7875   -3.6625    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.9333   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0667    0.8958    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2208   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3708   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5083   -5.3125    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2208   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 10  2  0     0  0
  8  3  1  0     0  0
  9  5  1  0     0  0
 10  4  1  0     0  0
 11 16  1  0     0  0
 12  5  2  0     0  0
 13 12  1  0     0  0
 14  8  1  0     0  0
 15  6  1  0     0  0
 16 13  2  0     0  0
 17  9  1  0     0  0
 18  9  2  0     0  0
 19  6  2  0     0  0
 20 22  2  0     0  0
 21 17  2  0     0  0
 22 18  1  0     0  0
 23 14  2  0     0  0
 24 15  1  0     0  0
 25  8  1  0     0  0
 26 22  1  0     0  0
 27 21  1  0     0  0
 28 25  1  0     0  0
 29 14  1  0     0  0
 30 31  1  0     0  0
 31 28  1  0     0  0
 32 24  1  0     0  0
 33 24  1  0     0  0
 34 24  1  0     0  0
 35 27  1  0     0  0
 36 26  1  0     0  0
 10 13  1  0     0  0
 21 20  1  0     0  0
  3 11  2  0     0  0
M  END

><pIC50 value against TTDS00008>
5.72124639904717

><pIC50 value against TTDC00024>
5.85387196432176

$$$$

          11280715112D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    3.1542   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792   -2.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0375   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -2.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7667   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167    0.8458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5542    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625    1.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -3.9917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2708   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3  2  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
 10 11  1  0     0  0
 11  2  1  0     0  0
 12 19  2  0     0  0
 13 10  2  0     0  0
 14  4  1  0     0  0
 15 12  1  0     0  0
 16 11  2  0     0  0
 17 22  1  0     0  0
 18  3  2  0     0  0
 19 16  1  0     0  0
 20 15  1  0     0  0
 21 17  2  0     0  0
 22 14  1  0     0  0
 23 17  1  0     0  0
 24  8  1  0     0  0
 25  9  1  0     0  0
 26 20  1  0     0  0
 27 15  2  0     0  0
 28 20  2  0     0  0
 29 26  1  0     0  0
 30 24  1  0     0  0
 31 25  1  0     0  0
 32 27  1  0     0  0
 33 32  2  0     0  0
  9  8  2  0     0  0
 30 31  1  0     0  0
  7 10  1  0     0  0
 13 12  1  0     0  0
 33 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.22184874961636

><pIC50 value against TTDC00024>
7.09691001300806

$$$$

  SciTegic12111210002D

 29 32  0  0  0  0            999 V2000
    0.1750   -0.6167    0.0000 C   0  0
   -0.8625    0.2250    0.0000 C   0  0
   -1.9458    1.0083    0.0000 C   0  0
    0.4667    0.1542    0.0000 C   0  0
   -1.4583    1.6750    0.0000 C   0  0
   -0.1708    0.6750    0.0000 N   0  0
   -0.6500   -0.5708    0.0000 C   0  0
   -1.6875    0.2250    0.0000 C   0  0
   -1.9458    2.3458    0.0000 N   0  0
   -2.7292    1.2625    0.0000 C   0  0
   -2.7292    2.0875    0.0000 C   0  0
    0.6208   -1.3083    0.0000 C   0  0
    3.5625   -1.5042    0.0000 N   0  0
   -3.4417    0.8500    0.0000 C   0  0
   -0.6333    1.6750    0.0000 O   0  0
    0.3250   -2.0792    0.0000 O   0  0
   -3.4417    2.5000    0.0000 C   0  0
    1.4208   -1.0917    0.0000 N   0  0
   -4.1583    1.2625    0.0000 C   0  0
    1.2667    0.3667    0.0000 C   0  0
   -1.1708   -1.2125    0.0000 C   0  0
   -4.1583    2.0875    0.0000 C   0  0
   -4.8708    0.8500    0.0000 F   0  0
    2.1333   -1.5042    0.0000 C   0  0
    2.8500   -1.0917    0.0000 C   0  0
    3.6500   -2.3250    0.0000 C   0  0
    4.3167   -1.1708    0.0000 C   0  0
    4.8667   -1.7833    0.0000 C   0  0
    4.4542   -2.5000    0.0000 C   0  0
  2  7  2  0
  3  8  2  0
  4  1  2  0
  5  3  1  0
  6  4  1  0
  7  1  1  0
  8  2  1  0
  9  5  1  0
 10  3  1  0
 11 10  2  0
 12  1  1  0
 13 25  1  0
 14 10  1  0
 15  5  2  0
 16 12  2  0
 17 11  1  0
 18 12  1  0
 19 14  2  0
 20  4  1  0
 21  7  1  0
 22 19  1  0
 23 19  1  0
 24 18  1  0
 25 24  1  0
 26 13  1  0
 27 13  1  0
 28 27  1  0
 29 26  1  0
  2  6  1  0
 11  9  1  0
 28 29  1  0
 22 17  2  0
M  END

><pIC50 value against TTDS00008>
7.22184874961636

><pIC50 value against TTDC00024>
5.4089353929735

$$$$

  SciTegic01161211253D

 33 37  0  0  0  0            999 V2000
    2.9125   -2.6042    0.0000 N   0  0
    3.6375   -2.1917    0.0000 C   0  0
    2.1958   -2.1917    0.0000 C   0  0
    3.6375   -1.3542    0.0000 N   0  0
    1.4833   -2.6000    0.0000 N   0  0
    2.2000   -1.3542    0.0000 C   0  0
    2.9125   -3.4292    0.0000 C   0  0  2  0  0  0
    0.7708   -2.1875    0.0000 C   0  0
    2.9125   -0.9375    0.0000 C   0  0
    0.7708   -1.3625    0.0000 N   0  0
    4.3500   -0.9500    0.0000 C   0  0
    4.3500   -2.6042    0.0000 O   0  0
    3.5833   -3.9167    0.0000 C   0  0
    1.4833   -0.9417    0.0000 C   0  0
    0.0500   -2.6000    0.0000 N   0  0
    2.2458   -3.9167    0.0000 C   0  0
    5.0625   -1.3667    0.0000 C   0  0
    4.3500   -0.1292    0.0000 C   0  0
    0.0500   -3.4250    0.0000 C   0  0
    3.3250   -4.7042    0.0000 C   0  0  1  0  0  0
    0.0500   -5.0750    0.0000 C   0  0
    5.7833   -0.1292    0.0000 C   0  0
    5.0625    0.2833    0.0000 C   0  0
    5.7750   -0.9542    0.0000 C   0  0
    2.5000   -4.7000    0.0000 C   0  0
    0.0500   -5.9000    0.0000 F   0  0
    0.7625   -3.8292    0.0000 C   0  0
   -0.6625   -3.8292    0.0000 C   0  0
   -0.6625   -4.6542    0.0000 C   0  0
    0.7708   -4.6542    0.0000 C   0  0
    3.8083   -5.3667    0.0000 O   0  0
    6.5000    0.2833    0.0000 O   0  0
    6.5000    1.1083    0.0000 C   0  0
  2  1  1  0
  3  1  1  0
  4  2  1  0
  5  3  1  0
  6  3  2  0
  7  1  1  1
  8  5  2  0
  9  6  1  0
 10 14  2  0
 11  4  1  0
 12  2  2  0
 13  7  1  0
 14  6  1  0
 15  8  1  0
 16  7  1  0
 17 11  2  0
 18 11  1  0
 19 15  1  0
 20 13  1  0
 21 29  1  0
 22 23  1  0
 23 18  2  0
 24 17  1  0
 25 16  1  0
 26 21  1  0
 27 19  2  0
 28 19  1  0
 29 28  2  0
 30 27  1  0
 20 31  1  6
 32 22  1  0
 33 32  1  0
 20 25  1  0
  9  4  1  0
 10  8  1  0
 22 24  2  0
 30 21  2  0
M  END

><pIC50 value against TTDS00008>
7.30102999566398

><pIC50 value against TTDC00024>
7.03621217265444

$$$$

  SciTegic12011114592D

 35 39  0  0  0  0            999 V2000
   16.2620   -4.6310    0.0000 N   0  0
   10.1936   -8.2123    0.0000 O   0  0
    9.7856   -7.5005    0.0000 S   0  0
    9.3733   -8.2097    0.0000 O   0  0
   10.5098   -7.0850    0.0000 N   0  0
   11.2278   -7.5011    0.0000 C   0  0
   11.2278   -8.3374    0.0000 C   0  0
   11.9348   -8.7465    0.0000 C   0  0
   12.6451   -8.3379    0.0000 C   0  0
   12.6451   -7.5211    0.0000 C   0  0
   11.9352   -7.1127    0.0000 C   0  0
   13.3041   -7.0121    0.0000 C   0  0
   14.1115   -7.1992    0.0000 C   0  0
   14.4659   -7.9495    0.0000 C   0  0
   15.2899   -8.0147    0.0000 N   0  0
   15.7596   -7.3379    0.0000 C   0  0
   15.4052   -6.5876    0.0000 C   0  0
   15.8791   -5.9009    0.0000 C   0  0
   15.6040   -5.1317    0.0000 C   0  0
   16.9413   -5.0989    0.0000 N   0  0
   17.7204   -4.8280    0.0000 C   0  0
   16.7030   -5.9009    0.0000 C   0  0
   14.5812   -6.5224    0.0000 C   0  0
   14.0988   -8.6917    0.0000 C   0  0
   13.2914   -8.8689    0.0000 C   0  0
   13.1269   -6.2048    0.0000 O   0  0
    9.0723   -7.0922    0.0000 N   0  0
    8.3589   -7.5050    0.0000 C   0  0
    9.0715   -6.2681    0.0000 C   0  0
    7.6449   -7.0936    0.0000 C   0  0  2  0  0  0
    7.6490   -6.2696    0.0000 C   0  0
    6.9390   -5.8583    0.0000 O   0  0
    6.2232   -6.2676    0.0000 C   0  0
    6.2220   -7.0927    0.0000 C   0  0
    6.9366   -7.5086    0.0000 O   0  0
 10 11  1  0
  6 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  1  2  0
  1 20  1  0
 20 21  1  0
 20 22  1  0
 18 22  2  0
 17 23  2  0
 13 23  1  0
 14 24  1  0
 24 25  2  0
  9 25  1  0
 12 26  2  0
  3  2  2  0
  3 27  1  0
  4  3  2  0
 27 28  1  0
 27 29  1  0
  3  5  1  0
 30 28  1  1
 30 31  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END

><pIC50 value against TTDS00008>
7.35654732351381

><pIC50 value against TTDC00024>
7.18708664335714

$$$$

  SciTegic07061118172D

 35 39  0  0  0  0            999 V2000
    2.7803  -13.3757    0.0000 C   0  0
    2.7791  -14.2026    0.0000 C   0  0
    3.4936  -14.6152    0.0000 C   0  0
    4.2096  -14.2021    0.0000 C   0  0
    4.2067  -13.3721    0.0000 C   0  0
    3.4918  -12.9631    0.0000 C   0  0
    4.9243  -14.6133    0.0000 N   0  0
    3.4893  -12.1386    0.0000 N   0  0
    4.2040  -11.7249    0.0000 C   0  0
    4.2035  -10.9040    0.0000 C   0  0
    3.4901  -10.4900    0.0000 O   0  0
    2.7754  -10.9032    0.0000 C   0  0
    2.7742  -11.7303    0.0000 C   0  0
    2.0647  -14.6143    0.0000 N   0  0
    1.3485  -14.1986    0.0000 C   0  0
    0.6362  -14.6068    0.0000 C   0  0
    0.6313  -15.4317    0.0000 O   0  0
    1.3449  -15.8467    0.0000 C   0  0
    2.0634  -15.4368    0.0000 C   0  0
    5.6377  -14.1998    0.0000 C   0  0
    6.3491  -14.6115    0.0000 N   0  0
    7.0620  -14.1987    0.0000 C   0  0
    7.0612  -13.3733    0.0000 C   0  0
    6.3414  -12.9623    0.0000 C   0  0
    5.6315  -13.3774    0.0000 N   0  0
    6.3372  -12.1378    0.0000 N   0  0
    7.0492  -11.7219    0.0000 C   0  0
    8.4736  -10.8923    0.0000 C   0  0
    7.0439  -10.9015    0.0000 C   0  0
    7.7509  -10.4872    0.0000 C   0  0
    8.4774  -11.7178    0.0000 C   0  0
    7.7683  -12.1292    0.0000 C   0  0
    5.6211  -11.7292    0.0000 C   0  0
    9.1928  -12.1276    0.0000 C   0  0
    9.1956  -12.9522    0.0000 O   0  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  4  5  1  0
  7 20  1  0
  2  3  1  0
 20 21  2  0
  5  6  2  0
 21 22  1  0
  6  1  1  0
 22 23  2  0
  8 13  1  0
 23 24  1  0
  9 10  1  0
 24 25  2  0
 25 20  1  0
 10 11  1  0
 24 26  1  0
 11 12  1  0
 26 27  1  0
 27 32  2  0
 12 13  1  0
 31 28  2  0
 28 30  1  0
 29 27  1  0
 29 30  2  0
  1  2  2  0
  2 14  1  0
 31 32  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
 26 33  1  0
  6  8  1  0
 31 34  1  0
  8  9  1  0
 34 35  1  0
M  END

><pIC50 value against TTDS00008>
6.85078088734462

><pIC50 value against TTDC00024>
6.13194363817696

$$$$

          11280715322D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    7.9417   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -7.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -8.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -7.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1000   -6.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000   -9.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2792   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -8.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2750   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -9.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6417   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -8.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9375   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -8.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9625   -9.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7417   -4.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2500   -8.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667  -10.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3875   -4.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375  -10.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6750   -3.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8542   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542  -10.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -9.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0292   -7.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167  -10.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1042  -10.1417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  8  1  0     0  0
  7  3  1  0     0  0
  8  1  2  0     0  0
  9 11  1  0     0  0
 10  5  1  0     0  0
 11  2  1  0     0  0
 12  9  2  0     0  0
 13  6  1  0     0  0
 14 19  2  0     0  0
 15 11  2  0     0  0
 16 23  1  0     0  0
 17  3  2  0     0  0
 18 14  1  0     0  0
 19 15  1  0     0  0
 20 16  2  0     0  0
 21 18  2  0     0  0
 22 18  1  0     0  0
 23 13  1  0     0  0
 24 27  1  0     0  0
 25 16  1  0     0  0
 26  8  1  0     0  0
 27 22  2  0     0  0
 28 21  1  0     0  0
 29 10  1  0     0  0
 30 24  1  0     0  0
 31 30  1  0     0  0
 10  6  2  0     0  0
  9  7  1  0     0  0
 14 12  1  0     0  0
 28 24  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.2839966563652

><pIC50 value against TTDC00024>
5.24872089601666

$$$$

          11280714462D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    3.1500   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -1.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3292   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -3.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1417   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167    1.2458    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5708   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -2.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4417    1.1333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5708   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042    0.1833    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5167    2.4708    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2833   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958   -1.7375    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0542    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2250    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7750    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  2  0     0  0
  3  8  2  0     0  0
  4  1  2  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10  3  1  0     0  0
 11 10  1  0     0  0
 12  1  1  0     0  0
 13 26  1  0     0  0
 14 10  2  0     0  0
 15  5  2  0     0  0
 16 12  2  0     0  0
 17 11  2  0     0  0
 18 12  1  0     0  0
 19 29  1  0     0  0
 20 14  1  0     0  0
 21  4  1  0     0  0
 22  7  1  0     0  0
 23 20  2  0     0  0
 24 20  1  0     0  0
 25 18  1  0     0  0
 26 25  1  0     0  0
 27 13  1  0     0  0
 28 13  1  0     0  0
 29 28  1  0     0  0
 30 27  1  0     0  0
  2  6  1  0     0  0
 11  9  1  0     0  0
 30 19  1  0     0  0
 23 17  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.04575749056067

><pIC50 value against TTDC00024>
5.58502665202918

$$$$

  SciTegic01161211232D

 32 35  0  0  0  0            999 V2000
    3.8944  -25.6357    0.0000 C   0  0
    3.8932  -26.4634    0.0000 C   0  0
    4.6061  -26.8763    0.0000 C   0  0
    5.3256  -26.4628    0.0000 C   0  0
    5.3224  -25.6317    0.0000 C   0  0
    4.6042  -25.2230    0.0000 C   0  0
    4.6003  -24.3979    0.0000 N   0  0
    5.3129  -23.9820    0.0000 C   0  0
    5.3091  -23.1570    0.0000 O   0  0
    6.0293  -24.3912    0.0000 N   0  0
    6.7419  -23.9754    0.0000 C   0  0
    7.4554  -24.3855    0.0000 C   0  0
    8.1674  -23.9703    0.0000 C   0  0
    8.1640  -23.1445    0.0000 C   0  0
    7.4426  -22.7355    0.0000 C   0  0
    6.7335  -23.1530    0.0000 C   0  0
    4.6048  -27.6979    0.0000 C   0  0
    5.2709  -28.8548    0.0000 S   0  0
    5.3580  -28.0345    0.0000 C   0  0
    4.4636  -29.0253    0.0000 C   0  0
    4.0568  -28.3122    0.0000 C   0  0
    3.2377  -28.3089    0.0000 C   0  0
    2.8244  -29.0180    0.0000 N   0  0
    3.2361  -29.7319    0.0000 C   0  0
    4.0539  -29.7316    0.0000 N   0  0
    2.8281  -27.5927    0.0000 N   0  0
    6.0731  -27.6228    0.0000 C   0  0
    7.4359  -21.9105    0.0000 C   0  0
    8.1470  -21.4921    0.0000 F   0  0
    6.7180  -21.5038    0.0000 F   0  0
    7.4300  -21.0843    0.0000 F   0  0
    7.4579  -25.2105    0.0000 F   0  0
 15 16  2  0
 16 11  1  0
 17 21  1  0
  7  8  1  0
  8  9  2  0
 20 18  1  0
 18 19  1  0
 19 17  2  0
  3 17  1  0
  4  5  1  0
  8 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  2  0
 24 25  1  0
 25 20  2  0
  6  1  1  0
 22 26  1  0
 12 13  1  0
 19 27  1  0
  1  2  2  0
 15 28  1  0
 13 14  2  0
 28 29  1  0
  6  7  1  0
 28 30  1  0
 14 15  1  0
 28 31  1  0
  3  4  2  0
 12 32  1  0
M  END

><pIC50 value against TTDS00008>
7.34678748622466

><pIC50 value against TTDC00024>
5.82390874094432

$$$$

  CDK    9/16/09,9:56

 21 24  0  0  0  0  0  0  0  0999 V2000
   -5.2139    1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2151    0.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5003   -0.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5021    1.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7867    1.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7833    0.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0641   -0.1199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3437    0.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471    1.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709    1.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281   -0.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391    1.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8844    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554    2.3639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490    2.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3367    1.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845    1.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8943    2.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4770    3.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3428    3.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0755    2.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0 
  5  6  1  0  0  0  0 
  8 11  2  0  0  0  0 
 12 13  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  6  2  0  0  0  0 
 13 16  1  0  0  0  0 
 15 14  1  0  0  0  0 
 14 12  2  0  0  0  0 
  9 12  1  0  0  0  0 
  1  2  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.61978875828839

><pIC50 value against TTDC00024>
7.04575749056067

$$$$

          11280715452D 1   1.00000     0.00000     0

 39 42  0     0  0            999 V2000
    2.8167   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -1.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1042   -1.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8125   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -0.3625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0458   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -2.8250    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.6208   -2.4167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5167    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -2.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9417    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -2.4042    0.0000 C   0  0  3  0  0  0           0  0  0
   -5.0583   -3.2417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7583   -1.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2167    2.1333    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6667   -0.3417    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9000   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6208   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3333   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0458   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3458   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000    2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1875   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4708   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  7  2  0     0  0
 11 17  1  0     0  0
 12 10  1  0     0  0
 13  5  1  0     0  0
 14 27  1  0     0  0
 15  6  1  0     0  0
 16  6  2  0     0  0
 17  9  2  0     0  0
 18  5  2  0     0  0
 19 21  2  0     0  0
 20 15  2  0     0  0
 21 16  1  0     0  0
 22 13  1  0     0  0
 23 30  1  0     0  0
 24 12  1  0     0  0
 25 20  1  0     0  0
 26 21  1  0     0  0
 27 38  1  0     0  0
 28 14  1  0     0  0
 29 14  1  0     0  0
 30 29  1  0     0  0
 31 28  1  0     0  0
 32 22  1  0     0  0
 33 22  1  0     0  0
 34 22  1  0     0  0
 35 24  1  0     0  0
 36 26  1  0     0  0
 37 25  1  0     0  0
 38 39  1  0     0  0
 39 35  1  0     0  0
  9  7  1  0     0  0
 19 20  1  0     0  0
 11 12  2  0     0  0
 31 23  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.22184874961636

><pIC50 value against TTDC00024>
8.52287874528034

$$$$

  CDK    9/16/09,9:56

 22 25  0  0  0  0  0  0  0  0999 V2000
   -5.2806   -8.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2818   -8.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5669   -9.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5687   -7.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8534   -8.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499   -8.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1308   -9.4032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104   -8.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138   -8.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1376   -7.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6948   -9.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7058   -7.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9511   -8.0733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6220   -6.9194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8157   -6.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034   -7.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4178   -7.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277   -6.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103   -6.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095   -6.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1421   -6.9121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4299   -6.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0 
  8 11  2  0  0  0  0 
 12 13  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  6  2  0  0  0  0 
 13 16  1  0  0  0  0 
 15 14  1  0  0  0  0 
 14 12  2  0  0  0  0 
  9 12  1  0  0  0  0 
  1  2  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 21  1  0  0  0  0 
  9 10  2  0  0  0  0 
 21 22  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.65757731917779

><pIC50 value against TTDC00024>
6.92081875395237

$$$$

  SciTegic01161211222D

 23 25  0  0  0  0            999 V2000
    5.0697   -0.0746    0.0000 N   0  0
    4.9560   -2.5448    0.0000 N   0  0
    4.2628   -2.0958    0.0000 C   0  0
    4.3021   -1.2749    0.0000 N   0  0
    5.0368   -0.8995    0.0000 C   0  0
    5.7299   -1.3443    0.0000 C   0  0
    6.4624   -0.9724    0.0000 C   0  0
    7.1555   -1.4215    0.0000 C   0  0
    7.1162   -2.2424    0.0000 C   0  0
    6.3815   -2.6178    0.0000 C   0  0
    5.6883   -2.1688    0.0000 C   0  0
    7.8093   -2.6873    0.0000 O   0  0
    7.7677   -3.5117    0.0000 C   0  0
    7.8902   -1.0419    0.0000 O   0  0
    8.5833   -1.4910    0.0000 C   0  0
    5.7823    0.3429    0.0000 C   0  0
    5.7800    1.1648    0.0000 C   0  0
    6.4925    1.5781    0.0000 C   0  0
    7.2074    1.1736    0.0000 C   0  0
    7.2118    0.3481    0.0000 C   0  0
    6.4992   -0.0693    0.0000 C   0  0
    5.0630    1.5729    0.0000 F   0  0
    7.9199    1.5869    0.0000 Cl  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  2 11  2  0
  6 11  1  0
  1  5  1  0
 12 13  1  0
  9 12  1  0
 14 15  1  0
  8 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
 17 22  1  0
 19 23  1  0
  1 16  1  0
M  END

><pIC50 value against TTDS00008>
7

><pIC50 value against TTDC00024>
5.15490195998574

$$$$

  SciTegic07061118172D

 37 41  0  0  0  0            999 V2000
    4.0194  -20.8541    0.0000 C   0  0
    4.0182  -21.6815    0.0000 C   0  0
    4.7331  -22.0944    0.0000 C   0  0
    5.4495  -21.6810    0.0000 C   0  0
    5.4466  -20.8505    0.0000 C   0  0
    4.7313  -20.4414    0.0000 C   0  0
    6.1646  -22.0924    0.0000 N   0  0
    4.7288  -19.6164    0.0000 N   0  0
    5.4439  -19.2024    0.0000 C   0  0
    5.4434  -18.3810    0.0000 C   0  0
    4.7296  -17.9668    0.0000 O   0  0
    4.0145  -18.3802    0.0000 C   0  0
    4.0133  -19.2078    0.0000 C   0  0
    3.3034  -22.0934    0.0000 N   0  0
    2.5868  -21.6775    0.0000 C   0  0
    1.8741  -22.0860    0.0000 C   0  0
    1.8692  -22.9113    0.0000 O   0  0
    2.5832  -23.3266    0.0000 C   0  0
    3.3021  -22.9165    0.0000 C   0  0
    6.8784  -21.6788    0.0000 C   0  0
    7.5902  -22.0906    0.0000 N   0  0
    8.3035  -21.6777    0.0000 C   0  0
    8.3027  -20.8518    0.0000 C   0  0
    7.5825  -20.4406    0.0000 C   0  0
    6.8722  -20.8559    0.0000 N   0  0
    7.5783  -19.6156    0.0000 N   0  0
    8.2907  -19.1994    0.0000 C   0  0
    9.7159  -18.3694    0.0000 C   0  0
    8.2854  -18.3785    0.0000 C   0  0
    8.9928  -17.9639    0.0000 C   0  0
    9.7197  -19.1952    0.0000 C   0  0
    9.0102  -19.6069    0.0000 C   0  0
    6.8618  -19.2067    0.0000 C   0  0
    9.0145  -20.4319    0.0000 C   0  0
    8.9849  -17.1389    0.0000 C   0  0
    9.6954  -16.7196    0.0000 C   0  0
    8.2666  -16.7333    0.0000 O   0  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  4  5  1  0
  7 20  1  0
  2  3  1  0
 20 21  2  0
  5  6  2  0
 21 22  1  0
  6  1  1  0
 22 23  2  0
  8 13  1  0
 23 24  1  0
  9 10  1  0
 24 25  2  0
 25 20  1  0
 10 11  1  0
 24 26  1  0
 11 12  1  0
 26 27  1  0
 27 32  2  0
 12 13  1  0
 31 28  2  0
 28 30  1  0
 29 27  1  0
 29 30  2  0
  1  2  2  0
  2 14  1  0
 31 32  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
 26 33  1  0
  6  8  1  0
 32 34  1  0
  8  9  1  0
 30 35  1  0
 35 36  1  0
 14 19  1  0
 35 37  1  0
M  END

><pIC50 value against TTDS00008>
6.2298847052129

><pIC50 value against TTDC00024>
5.80966830182971

$$$$

          11280715112D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    3.6167   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -5.5417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.2042   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -5.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2750   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -6.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5667   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750   -6.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000   -5.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1375   -5.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7792   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -6.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4167   -5.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7542   -6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375   -6.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -2.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0250   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -2.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9792   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  0     0  0
  3 13  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10  4  1  0     0  0
 11  7  1  0     0  0
 12  8  1  0     0  0
 13 14  1  0     0  0
 14  8  2  0     0  0
 15  5  1  0     0  0
 16  3  2  0     0  0
 17  3  2  0     0  0
 18 24  1  0     0  0
 19  4  2  0     0  0
 20  3  1  0     0  0
 21 12  2  0     0  0
 22 13  2  0     0  0
 23 18  2  0     0  0
 24 15  1  0     0  0
 25 18  1  0     0  0
 26  9  1  0     0  0
 27 11  1  0     0  0
 28 26  1  0     0  0
 29 27  1  0     0  0
 11  9  2  0     0  0
 28 29  1  0     0  0
 10 12  1  0     0  0
 22 21  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.22184874961636

><pIC50 value against TTDC00024>
6.69897000433602

$$$$

  CDK    9/16/09,9:56

 29 33  0  0  0  0  0  0  0  0999 V2000
   -5.4389  -26.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4401  -27.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7253  -27.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7271  -26.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0117  -26.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0083  -27.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2891  -27.6574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5687  -27.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721  -26.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2959  -25.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8531  -27.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8641  -25.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1094  -26.3275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7804  -25.1736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740  -24.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5617  -25.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2595  -25.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6693  -24.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520  -24.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678  -24.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005  -25.1662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6600  -23.5663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776  -23.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441  -22.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9270  -22.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175  -22.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3956  -22.3227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0661  -22.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4767  -21.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0  0  0  0 
 14 12  2  0  0  0  0 
  9 12  1  0  0  0  0 
  1  2  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 21  1  0  0  0  0 
  9 10  2  0  0  0  0 
 19 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  1  0  0  0  0 
  8 11  2  0  0  0  0 
 12 13  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 24 27  1  6  0  0  0 
  3  6  2  0  0  0  0 
 27 28  1  0  0  0  0 
 13 16  1  0  0  0  0 
 27 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.22184874961636

><pIC50 value against TTDC00024>
7.69897000433602

$$$$

          11280715462D 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
    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
   -0.7958   -2.9667    0.0000 O   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
    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
   -1.5750   -1.8875    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
    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 15  1  0     0  0
  9  6  2  0     0  0
 10  5  2  0     0  0
 11  3  1  0     0  0
 12  5  1  0     0  0
 13  6  1  0     0  0
 14 12  1  0     0  0
 15 14  2  0     0  0
 16 19  1  0     0  0
 17  8  1  0     0  0
 18 11  2  0     0  0
 19 20  2  0     0  0
 20 14  1  0     0  0
 21  9  1  0     0  0
 22 13  1  0     0  0
 23  4  1  0     0  0
 24 17  2  0     0  0
 25 17  1  0     0  0
 26 16  1  0     0  0
 27 20  1  0     0  0
 28 25  1  0     0  0
 29 22  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
 22 21  2  0     0  0
 10 18  1  0     0  0
 16  8  2  0     0  0
M  END

><pIC50 value against TTDS00008>
8.95860731484177

><pIC50 value against TTDC00024>
8.39794000867204

$$$$

          11280715322D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    5.2042   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -5.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4292   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -3.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4167   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9917   -4.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -0.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5792   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667    0.7208    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5750   -7.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9625   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625   -7.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625   -8.6625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  1  2  0     0  0
  5  2  1  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10  8  1  0     0  0
 11  9  1  0     0  0
 12  6  2  0     0  0
 13 19  2  0     0  0
 14  7  2  0     0  0
 15  8  1  0     0  0
 16 13  1  0     0  0
 17 22  1  0     0  0
 18  2  2  0     0  0
 19 14  1  0     0  0
 20 16  1  0     0  0
 21 17  2  0     0  0
 22 15  1  0     0  0
 23 20  2  0     0  0
 24 17  1  0     0  0
 25 23  1  0     0  0
 26 10  1  0     0  0
 27 16  2  0     0  0
 28 27  1  0     0  0
 29 28  2  0     0  0
 30 25  1  0     0  0
 31 30  1  0     0  0
  6  5  1  0     0  0
 13 12  1  0     0  0
 11 10  2  0     0  0
 23 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.33724216831843

><pIC50 value against TTDC00024>
6.56863623584101

$$$$

          11280715462D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   -0.8458   -1.1042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1250   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1250    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2708   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9833    0.1333    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9833   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2750   -3.5875    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.2750   -5.2417    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.2708    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -1.1125    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7083   -1.1125    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5625   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9958   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5625   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9958   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9875   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9875   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7000   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042    1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  4  1  0     0  0
  7  4  2  0     0  0
  8  9  2  0     0  0
  9  7  1  0     0  0
 10 20  1  0     0  0
 11 17  1  0     0  0
 12  6  2  0     0  0
 13  3  1  0     0  0
 14  2  1  0     0  0
 15  9  1  0     0  0
 16 18  1  0     0  0
 17 19  1  0     0  0
 18 10  1  0     0  0
 19 10  1  0     0  0
 20 21  1  0     0  0
 21 23  1  0     0  0
 22 11  1  0     0  0
 23 15  1  0     0  0
 24 13  2  0     0  0
 25 13  1  0     0  0
 26 25  2  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
 12  8  1  0     0  0
  3  5  2  0     0  0
 27 28  2  0     0  0
 11 16  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.53760200210104

><pIC50 value against TTDC00024>
5.65757731917779

$$$$

          11280714462D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    3.1500   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -1.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3292   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -3.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1417   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042    0.1833    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4792    0.2833    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5708   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -2.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4417    1.1333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5708   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958   -1.7375    0.0000 F   0  0  0  0  0  0           0  0  0
    5.8667    0.6250    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1167   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125    1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2875    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  2  0     0  0
  3  8  2  0     0  0
  4  1  2  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10  3  1  0     0  0
 11 10  1  0     0  0
 12  1  1  0     0  0
 13 12  1  0     0  0
 14 21  1  0     0  0
 15 10  2  0     0  0
 16  5  2  0     0  0
 17 12  2  0     0  0
 18 11  2  0     0  0
 19 15  1  0     0  0
 20 28  1  0     0  0
 21 29  1  0     0  0
 22 13  1  0     0  0
 23  4  1  0     0  0
 24  7  1  0     0  0
 25 19  2  0     0  0
 26 19  1  0     0  0
 27 22  1  0     0  0
 28 27  1  0     0  0
 29 27  1  0     0  0
 30 14  1  0     0  0
  2  6  1  0     0  0
 20 14  1  0     0  0
 11  9  1  0     0  0
 25 18  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.60205999132796

><pIC50 value against TTDC00024>
6.69897000433602

$$$$

          11280715002D 1   1.00000     0.00000     0

 40 44  0     0  0            999 V2000
    2.7792   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -3.9875    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2042   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9750   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -3.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1167   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -5.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9292   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042    1.1333    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8792   -0.2875    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.8875   -3.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5208   -4.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9500    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -3.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0292   -4.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2167   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542    1.1333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8792    1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625    2.5583    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8792   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6458   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875    2.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042    3.2708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3 13  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  7  1  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13 14  1  0     0  0
 14  8  2  0     0  0
 15 27  1  0     0  0
 16 34  1  0     0  0
 17  3  2  0     0  0
 18  3  2  0     0  0
 19 24  1  0     0  0
 20  3  1  0     0  0
 21  4  2  0     0  0
 22 12  2  0     0  0
 23 13  2  0     0  0
 24 15  1  0     0  0
 25 19  2  0     0  0
 26 28  1  0     0  0
 27 29  1  0     0  0
 28 16  1  0     0  0
 29 16  1  0     0  0
 30  7  1  0     0  0
 31 10  1  0     0  0
 32 19  1  0     0  0
 33 11  1  0     0  0
 34 35  1  0     0  0
 35 30  1  0     0  0
 36 20  1  0     0  0
 37 32  1  0     0  0
 38 31  1  0     0  0
 39 33  1  0     0  0
 40 37  1  0     0  0
 11 10  2  0     0  0
 38 39  1  0     0  0
  9 12  1  0     0  0
 22 23  1  0     0  0
 15 26  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.30102999566398

><pIC50 value against TTDC00024>
7.09691001300806

$$$$

          11280715002D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   14.4417   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3792   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8667   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7792   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6375   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0542   -1.7167    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4542   -1.9667    0.0000 S   0  0  3  0  0  0           0  0  0
   12.6000   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5917   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3792   -3.4542    0.0000 N   0  0  0  0  0  0           0  0  0
   15.7667   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6000   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8792   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1667   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3667    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1417   -2.7292    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7667   -1.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   14.3667    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6917   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8792   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1667   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5417    1.7333    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7792    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7792    2.4458    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7417   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2000    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5417   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0167   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9792   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1542   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3  2  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7 14  1  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  3  1  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13  8  2  0     0  0
 14 13  1  0     0  0
 15  4  1  0     0  0
 16  7  2  0     0  0
 17  7  2  0     0  0
 18 23  1  0     0  0
 19  3  2  0     0  0
 20 12  2  0     0  0
 21 14  2  0     0  0
 22 18  2  0     0  0
 23 15  1  0     0  0
 24 18  1  0     0  0
 25  7  1  0     0  0
 26  9  1  0     0  0
 27 11  1  0     0  0
 28 25  1  0     0  0
 29 26  1  0     0  0
 30 27  1  0     0  0
 11  9  2  0     0  0
 29 30  1  0     0  0
 10 12  1  0     0  0
 21 20  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.52287874528034

><pIC50 value against TTDC00024>
7.09691001300806

$$$$

  CDK    9/16/09,9:56

 28 32  0  0  0  0  0  0  0  0999 V2000
    1.8027  -19.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016  -20.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5164  -21.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5146  -19.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300  -19.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334  -20.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9526  -21.1782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6730  -20.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695  -19.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9457  -19.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3886  -21.1716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3776  -19.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1323  -19.8483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4613  -18.6944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2677  -18.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6800  -19.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5012  -19.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9110  -18.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4937  -17.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6739  -17.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9412  -18.6871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9017  -17.0871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7235  -17.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1314  -16.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7180  -15.6586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8920  -15.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4795  -16.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1287  -14.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 16  1  0  0  0  0 
 15 14  1  0  0  0  0 
 14 12  2  0  0  0  0 
  9 12  1  0  0  0  0 
  1  2  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 21  1  0  0  0  0 
  9 10  2  0  0  0  0 
 19 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  1  0  0  0  0 
  8 11  2  0  0  0  0 
 12 13  1  0  0  0  0 
  2  3  1  0  0  0  0 
 22 27  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  3  6  2  0  0  0  0 
 25 28  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.3767507096021

><pIC50 value against TTDC00024>
8.09691001300806

$$$$

  SciTegic07061118172D

 33 37  0  0  0  0            999 V2000
   11.2371    0.1666    0.0000 C   0  0
   11.2359   -0.6602    0.0000 C   0  0
   11.9503   -1.0728    0.0000 C   0  0
   12.6662   -0.6597    0.0000 C   0  0
   12.6633    0.1702    0.0000 C   0  0
   11.9485    0.5790    0.0000 C   0  0
   13.3809   -1.0709    0.0000 N   0  0
   11.9460    1.4036    0.0000 N   0  0
   12.6606    1.8172    0.0000 C   0  0
   12.6601    2.6381    0.0000 C   0  0
   11.9468    3.0520    0.0000 O   0  0
   11.2322    2.6389    0.0000 C   0  0
   11.2310    1.8118    0.0000 C   0  0
   10.5215   -1.0719    0.0000 N   0  0
    9.8054   -0.6562    0.0000 C   0  0
    9.0933   -1.0644    0.0000 C   0  0
    9.0884   -1.8892    0.0000 O   0  0
    9.8018   -2.3042    0.0000 C   0  0
   10.5202   -1.8943    0.0000 C   0  0
   14.0942   -0.6574    0.0000 C   0  0
   14.8056   -1.0691    0.0000 N   0  0
   15.5185   -0.6563    0.0000 C   0  0
   15.5177    0.1690    0.0000 C   0  0
   14.7979    0.5798    0.0000 C   0  0
   14.0880    0.1649    0.0000 N   0  0
   14.7937    1.4043    0.0000 N   0  0
   15.5057    1.8201    0.0000 C   0  0
   16.9300    2.6498    0.0000 C   0  0
   15.5004    2.6406    0.0000 C   0  0
   16.2073    3.0549    0.0000 C   0  0
   16.9338    1.8243    0.0000 C   0  0
   16.2246    1.4130    0.0000 C   0  0
   14.0776    1.8129    0.0000 C   0  0
  6  8  1  0
  8  9  1  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  4  5  1  0
  7 20  1  0
  2  3  1  0
 20 21  2  0
  5  6  2  0
 21 22  1  0
  6  1  1  0
 22 23  2  0
  8 13  1  0
 23 24  1  0
  9 10  1  0
 24 25  2  0
 25 20  1  0
 10 11  1  0
 24 26  1  0
 11 12  1  0
 26 27  1  0
 27 32  2  0
 12 13  1  0
 31 28  2  0
 28 30  1  0
 29 27  1  0
 29 30  2  0
  1  2  2  0
  2 14  1  0
 31 32  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
 26 33  1  0
M  END

><pIC50 value against TTDS00008>
7.0268721464003

><pIC50 value against TTDC00024>
6.50445566245355

$$$$

  SciTegic12111210002D

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

><pIC50 value against TTDS00008>
10.6777807052661

><pIC50 value against TTDC00024>
6.23657200643706

$$$$

  CDK    9/16/09,9:56

 29 33  0  0  0  0  0  0  0  0999 V2000
   10.0236   -7.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0224   -7.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7372   -8.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7354   -6.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4508   -7.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4542   -7.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1734   -8.3574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8938   -7.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8904   -7.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1666   -6.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6094   -8.3507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5984   -6.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3531   -7.0275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6821   -5.8736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4885   -5.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9008   -6.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7220   -6.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1318   -5.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7145   -4.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8947   -4.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1620   -5.8662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1225   -4.2663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9443   -4.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3523   -3.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9388   -2.8378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1129   -2.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7004   -3.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3496   -2.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7358   -9.1819    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0  0  0  0 
 14 12  2  0  0  0  0 
  9 12  1  0  0  0  0 
  1  2  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 21  1  0  0  0  0 
  9 10  2  0  0  0  0 
 19 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  1  0  0  0  0 
  8 11  2  0  0  0  0 
 12 13  1  0  0  0  0 
  2  3  1  0  0  0  0 
 22 27  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  3  6  2  0  0  0  0 
 25 28  1  0  0  0  0 
 13 16  1  0  0  0  0 
  3 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.2518119729938

><pIC50 value against TTDC00024>
6.72124639904717

$$$$

          11280715322D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    6.8917   -7.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -8.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000   -9.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1125   -8.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -7.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2792   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1000   -6.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2750   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -9.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -8.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -9.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9375   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -8.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6792   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667  -10.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6417   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7417   -4.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3875   -4.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542  -10.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6750   -3.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8542   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542  -11.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2500   -8.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -9.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375  -10.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417  -11.7917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  1  2  0     0  0
  5  2  1  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  3  2  0     0  0
 10  9  1  0     0  0
 11  8  1  0     0  0
 12  6  2  0     0  0
 13 18  2  0     0  0
 14  7  2  0     0  0
 15 13  1  0     0  0
 16 22  1  0     0  0
 17  2  2  0     0  0
 18 14  1  0     0  0
 19 15  1  0     0  0
 20 10  1  0     0  0
 21 16  2  0     0  0
 22 20  1  0     0  0
 23 19  2  0     0  0
 24 16  1  0     0  0
 25  9  1  0     0  0
 26 23  1  0     0  0
 27 15  2  0     0  0
 28 27  1  0     0  0
 29 28  2  0     0  0
 30 26  1  0     0  0
  6  5  1  0     0  0
 13 12  1  0     0  0
 11 10  2  0     0  0
 23 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.04575749056067

><pIC50 value against TTDC00024>
6.88605664769316

$$$$

          11280714462D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    4.4250    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -0.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6042    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -2.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4167   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9750    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -1.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7167    2.3208    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7792    1.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3542   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917    2.4250    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1917    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417    1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917    2.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292    3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792    3.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0417    2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  2  0     0  0
  3  8  2  0     0  0
  4  1  2  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10  3  1  0     0  0
 11  1  1  0     0  0
 12 10  1  0     0  0
 13  5  2  0     0  0
 14 11  2  0     0  0
 15 11  1  0     0  0
 16  4  1  0     0  0
 17 22  1  0     0  0
 18  7  1  0     0  0
 19 15  1  0     0  0
 20 10  2  0     0  0
 21 12  2  0     0  0
 22 19  1  0     0  0
 23 17  1  0     0  0
 24 17  1  0     0  0
 25 20  1  0     0  0
 26 24  1  0     0  0
 27 23  1  0     0  0
 28 25  2  0     0  0
  2  6  1  0     0  0
 12  9  1  0     0  0
 21 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.30102999566398

><pIC50 value against TTDC00024>
6.05551732784983

$$$$

          11280715322D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    7.9417   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -7.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -8.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -7.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1000   -6.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000   -9.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2792   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -8.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2750   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -9.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6417   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -8.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9375   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -8.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6792   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7417   -4.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9625   -9.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3875   -4.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6750   -3.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8542   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0292   -7.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667  -10.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -8.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -9.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542  -10.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375  -10.1417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  8  1  0     0  0
  7  3  1  0     0  0
  8  1  2  0     0  0
  9 11  1  0     0  0
 10  5  1  0     0  0
 11  2  1  0     0  0
 12  9  2  0     0  0
 13  6  1  0     0  0
 14 18  2  0     0  0
 15 11  2  0     0  0
 16 21  1  0     0  0
 17  3  2  0     0  0
 18 15  1  0     0  0
 19 16  2  0     0  0
 20 14  1  0     0  0
 21 13  1  0     0  0
 22 16  1  0     0  0
 23  8  1  0     0  0
 24 10  1  0     0  0
 25 20  1  0     0  0
 26 20  2  0     0  0
 27 26  1  0     0  0
 28 25  2  0     0  0
 29 27  2  0     0  0
 10  6  2  0     0  0
  9  7  1  0     0  0
 14 12  1  0     0  0
 28 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.85387196432176

><pIC50 value against TTDC00024>
5.64016451766011

$$$$

  Mrv0541 04051115152D          

 42 46  0  0  0  0            999 V2000
    1.1379    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524    0.9338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234    0.9338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379   -0.3037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -1.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055   -0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -0.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910    0.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055    0.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -1.9537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1489   -1.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1489   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345   -3.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634   -3.1912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2923   -3.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2923   -4.0162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779   -4.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634   -4.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0068   -4.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668    2.1713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103    0.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813    0.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    2.9963    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    3.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813    4.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103    4.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    2.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708    2.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    2.9963    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 42  1  0  0  0  0
  2  3  2  0  0  0  0
  2 29  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
 13  8  2  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 21 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 23 22  1  0  0  0  0
 27 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  0  0  0  0
 28 25  1  0  0  0  0
 26 27  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 35  2  0  0  0  0
 31 32  2  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 37 36  1  0  0  0  0
 40 36  2  0  0  0  0
 41 36  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
5.673050005834

><pIC50 value against TTDC00024>
5.91506642506328

$$$$

          11280714592D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    3.5167   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -1.5167    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9417   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -1.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8542    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -3.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6667   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583   -0.8000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8833   -2.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1833   -1.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7667   -2.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9542   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3750    1.4625    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2792    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6125    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542    2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3 13  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  7  1  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13 14  1  0     0  0
 14  8  2  0     0  0
 15  3  2  0     0  0
 16  3  2  0     0  0
 17  3  1  0     0  0
 18  4  2  0     0  0
 19 12  2  0     0  0
 20 13  2  0     0  0
 21  7  1  0     0  0
 22 26  1  0     0  0
 23 10  1  0     0  0
 24 11  1  0     0  0
 25 21  1  0     0  0
 26 25  1  0     0  0
 27 17  1  0     0  0
 28 22  1  0     0  0
 29 22  1  0     0  0
 30 23  1  0     0  0
 31 24  1  0     0  0
 11 10  2  0     0  0
 30 31  1  0     0  0
  9 12  1  0     0  0
 20 19  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.95860731484178

><pIC50 value against TTDC00024>
6.15490195998574

$$$$

          11280715462D 1   1.00000     0.00000     0

 35 37  0     0  0            999 V2000
   -0.3458   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -2.7000    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0583   -2.6917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3458   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2750   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2000   -1.4542    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2000   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -3.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1042   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3375   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5042    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -3.5292    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.9208   -2.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5542    1.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4542   -0.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7833   -6.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2167   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4875   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667    1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4875   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  7  2  0     0  0
 11 16  1  0     0  0
 12 10  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15  6  2  0     0  0
 16  9  2  0     0  0
 17  5  2  0     0  0
 18 20  2  0     0  0
 19 14  2  0     0  0
 20 15  1  0     0  0
 21 13  1  0     0  0
 22 12  1  0     0  0
 23 19  1  0     0  0
 24 20  1  0     0  0
 25 30  1  0     0  0
 26 21  1  0     0  0
 27 21  1  0     0  0
 28 21  1  0     0  0
 29 22  1  0     0  0
 30 34  1  0     0  0
 31 23  1  0     0  0
 32 24  1  0     0  0
 33 29  1  0     0  0
 34 35  1  0     0  0
 35 33  1  0     0  0
  7  9  1  0     0  0
 19 18  1  0     0  0
 12 11  2  0     0  0
M  END

><pIC50 value against TTDS00008>
8.22184874961636

><pIC50 value against TTDC00024>
8.52287874528034

$$$$

          11280715322D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    5.2042   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -5.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4292   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -3.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4167   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9917   -4.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -0.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5792   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667    0.7208    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5750   -7.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9625   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625   -7.8375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  1  2  0     0  0
  5  2  1  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10  8  1  0     0  0
 11  9  1  0     0  0
 12  6  2  0     0  0
 13 19  2  0     0  0
 14  7  2  0     0  0
 15  8  1  0     0  0
 16 13  1  0     0  0
 17 22  1  0     0  0
 18  2  2  0     0  0
 19 14  1  0     0  0
 20 16  1  0     0  0
 21 17  2  0     0  0
 22 15  1  0     0  0
 23 20  2  0     0  0
 24 17  1  0     0  0
 25 23  1  0     0  0
 26 10  1  0     0  0
 27 16  2  0     0  0
 28 27  1  0     0  0
 29 28  2  0     0  0
 30 25  1  0     0  0
  6  5  1  0     0  0
 13 12  1  0     0  0
 11 10  2  0     0  0
 23 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.21467016498923

><pIC50 value against TTDC00024>
6.85387196432176

$$$$

  SciTegic07221113202D

 32 34  0  0  0  0            999 V2000
    2.2688   -8.6330    0.0000 Cl  0  0
    7.4439   -7.8291    0.0000 C   0  0
    8.1544   -7.4052    0.0000 C   0  0
    7.4439   -8.6541    0.0000 C   0  0
    8.1486   -6.5802    0.0000 N   0  0
    6.7278   -7.4166    0.0000 C   0  0
    8.8705   -7.8177    0.0000 N   0  0
    6.7278   -9.0666    0.0000 C   0  0
    8.8591   -6.1677    0.0000 C   0  0
    6.0173   -7.8291    0.0000 C   0  0
    6.0173   -8.6541    0.0000 C   0  0
    8.8419   -5.3427    0.0000 C   0  0
    8.1544   -9.0666    0.0000 N   0  0
    9.5466   -4.9302    0.0000 C   0  0
    3.8689  -12.3552    0.0000 N   0  0
    8.8762   -8.6427    0.0000 C   0  0
    9.5752   -6.5802    0.0000 C   0  0
    4.5794  -11.1291    0.0000 C   0  0
    4.5794  -10.3041    0.0000 C   0  0
   10.2684   -5.3255    0.0000 C   0  0
    8.1200   -4.9416    0.0000 F   0  0
    5.3012   -9.0666    0.0000 O   0  0
   10.2798   -6.1505    0.0000 C   0  0
    5.3012   -7.4224    0.0000 O   0  0
    3.8689  -11.5302    0.0000 C   0  0
   10.9845   -4.9130    0.0000 Cl  0  0
    3.1986  -12.8364    0.0000 C   0  0
    4.5278  -12.8479    0.0000 C   0  0
    5.3012   -9.8916    0.0000 C   0  0
    4.5908   -7.8349    0.0000 C   0  0
    4.2700  -13.6271    0.0000 C   0  0
    3.4622  -13.6385    0.0000 C   0  0
  3  2  1  0
  4  2  1  0
  5  3  1  0
  6  2  2  0
  7  3  2  0
  8  4  2  0
  9  5  1  0
 10  6  1  0
 11 10  2  0
 12  9  1  0
 13  4  1  0
 14 12  2  0
 15 25  1  0
 16 13  2  0
 17  9  2  0
 18 19  2  0
 19 29  1  0
 20 23  2  0
 21 12  1  0
 22 11  1  0
 23 17  1  0
 24 10  1  0
 25 18  1  0
 26 20  1  0
 27 15  1  0
 28 15  1  0
 29 22  1  0
 30 24  1  0
 31 28  1  0
 32 27  1  0
  8 11  1  0
 16  7  1  0
 14 20  1  0
 32 31  1  0
M  END

><pIC50 value against TTDS00008>
7.39794000867204

><pIC50 value against TTDC00024>
5.72124639904717

$$$$

          11280714502D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    5.0250  -15.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417  -15.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250  -16.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375  -14.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5042  -15.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625  -15.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5042  -16.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542  -14.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875  -15.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875  -16.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417  -13.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417  -16.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5542  -13.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667  -16.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417  -18.1042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4625  -18.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042  -19.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5750  -14.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792  -13.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167  -13.6042    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4667  -16.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0875  -14.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667  -15.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9875  -18.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667  -19.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042  -13.5792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.4667  -17.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042  -18.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875  -19.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417  -17.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250  -18.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500  -15.7125    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  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13 11  2  0     0  0
 14 12  2  0     0  0
 15 30  1  0     0  0
 16 15  1  0     0  0
 17 29  2  0     0  0
 18  8  2  0     0  0
 19 22  2  0     0  0
 20 11  1  0     0  0
 21 10  1  0     0  0
 22 18  1  0     0  0
 23  9  1  0     0  0
 24 16  1  0     0  0
 25 16  2  0     0  0
 26 19  1  0     0  0
 27 21  1  0     0  0
 28 24  2  0     0  0
 29 25  1  0     0  0
 30 27  1  0     0  0
 31 15  1  0     0  0
 32 23  1  0     0  0
 10  7  1  0     0  0
 14  6  1  0     0  0
 13 19  1  0     0  0
 17 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.22184874961636

><pIC50 value against TTDC00024>
5.79588001734407

$$$$

  CDK    9/16/09,9:48

 21 23  0  0  0  0  0  0  0  0999 V2000
   13.6273   -5.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6260   -6.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3384   -6.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3365   -5.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0540   -5.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0531   -6.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7661   -6.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4845   -6.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4854   -5.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7678   -5.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1974   -6.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9123   -6.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6236   -6.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3380   -6.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3406   -5.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6226   -5.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9112   -5.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0549   -5.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9130   -5.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3325   -4.3777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0507   -6.8663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0 
  5  6  1  0  0  0  0 
  8 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  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 
  4  1  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  5 10  1  0  0  0  0 
 15 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
  1 19  1  0  0  0  0 
  7  8  2  0  0  0  0 
  4 20  1  0  0  0  0 
  8  9  1  0  0  0  0 
 14 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.06550154875643

><pIC50 value against TTDC00024>
6.22184874961636

$$$$

  SciTegic01161211232D

 32 34  0  0  0  0            999 V2000
   -3.9072    2.7019    0.0000 C   0  0
   -3.9091    1.5019    0.0000 O   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
    0.0000    0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 C   0  0
    1.2995    2.9981    0.0000 N   0  0
    2.6003    3.7467    0.0000 C   0  0
    3.8969    2.9922    0.0000 C   0  0
    5.1985    3.7378    0.0000 C   0  0
    6.2356    3.1342    0.0000 O   0  0
    5.2037    5.2377    0.0000 C   0  0
    6.2450    5.8341    0.0000 C   0  0
    3.9072    5.9922    0.0000 C   0  0
    2.6056    5.2467    0.0000 C   0  0
    1.5685    5.8503    0.0000 F   0  0
    2.5929    0.7486    0.0000 N   0  0
    2.5929   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 N   0  0
    0.0000   -0.7486    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -3.9091   -1.5019    0.0000 O   0  0
   -3.9067   -3.0027    0.0000 C   0  0
   -5.2049   -3.7560    0.0000 C   0  0
   -5.2047   -5.2560    0.0000 C   0  0
   -6.5036   -6.0062    0.0000 C   0  0
   -7.8028   -5.2564    0.0000 N   0  0
   -8.8419   -5.8566    0.0000 C   0  0
   -7.8030   -3.7564    0.0000 C   0  0
   -6.5041   -3.0062    0.0000 C   0  0
    9.0059   -0.0027    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  8  1  0
 15 16  1  0
  6 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  5  1  0
 20 21  1  0
 21 22  2  0
 22  3  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 25  1  0
M  END

><pIC50 value against TTDS00008>
8.15490195998574

><pIC50 value against TTDC00024>
5.82390874094432

$$$$

          11280714502D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    6.4667  -16.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792  -16.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917  -15.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9750  -16.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4667  -17.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417  -16.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167  -16.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792  -15.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042  -16.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9417  -17.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292  -17.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292  -16.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0000  -14.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292  -15.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875  -17.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5042  -17.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5250  -15.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042  -17.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3417  -19.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9542  -14.8292    0.0000 F   0  0  0  0  0  0           0  0  0
    8.0125  -16.6167    0.0000 F   0  0  0  0  0  0           0  0  0
    9.0417  -14.8042    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.9042  -18.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042  -16.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3875  -18.7292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3542  -18.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625  -19.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917  -16.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667  -18.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875  -19.3292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  2  2  0     0  0
 10  5  2  0     0  0
 11 12  2  0     0  0
 12  6  1  0     0  0
 13  8  2  0     0  0
 14  7  1  0     0  0
 15  5  1  0     0  0
 16 15  2  0     0  0
 17 13  1  0     0  0
 18 11  1  0     0  0
 19 27  1  0     0  0
 20  8  1  0     0  0
 21  7  1  0     0  0
 22 17  1  0     0  0
 23 18  1  0     0  0
 24 12  1  0     0  0
 25 23  1  0     0  0
 26 29  1  0     0  0
 27 30  1  0     0  0
 28 24  1  0     0  0
 29 25  1  0     0  0
 30 25  1  0     0  0
 11 10  1  0     0  0
 16  9  1  0     0  0
 14 17  2  0     0  0
 26 19  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.82390874094432

><pIC50 value against TTDC00024>
5.72124639904717

$$$$

  SciTegic01161211243D

 32 35  0  0  0  0            999 V2000
   -3.4707   -2.5410    0.0000 C   0  0
   -3.4719   -3.3636    0.0000 C   0  0
   -2.7531   -3.7785    0.0000 C   0  0
   -2.7550   -2.1307    0.0000 C   0  0
   -2.0446   -2.5370    0.0000 C   0  0
   -2.0443   -3.3636    0.0000 C   0  0
   -1.2571   -3.6185    0.0000 N   0  0
   -0.7742   -2.9590    0.0000 C   0  0
   -1.2577   -2.2862    0.0000 C   0  0
    0.0503   -2.9631    0.0000 O   0  0
   -1.0002   -1.4963    0.0000 C   0  0
   -1.5568   -0.8831    0.0000 C   0  0
   -1.3033   -0.0982    0.0000 C   0  0
   -1.8591    0.5100    0.0000 C   0  0
   -2.6605    0.3336    0.0000 C   0  0
   -2.9166   -0.4481    0.0000 C   0  0
   -2.3635   -1.0617    0.0000 C   0  0
   -0.1998   -1.3240    0.0000 N   0  0
    0.0575   -0.5342    0.0000 C   0  0
    0.8526   -0.3642    0.0000 C   0  0
    1.1101    0.4248    0.0000 C   0  0
    0.5577    1.0346    0.0000 C   0  0
   -0.2512    0.8541    0.0000 C   0  0
   -0.5000    0.0743    0.0000 C   0  0
   -4.1902   -3.7874    0.0000 C   0  0
   -4.9134   -3.3733    0.0000 O   0  0
   -4.1898   -4.6119    0.0000 O   0  0
   -5.6256   -3.7923    0.0000 C   0  0
    0.8068    1.8187    0.0000 C   0  0
    1.6104    1.9950    0.0000 N   0  0
    1.8594    2.7791    0.0000 C   0  0
    2.1649    1.3873    0.0000 C   0  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
 17 12  1  0
  7  8  1  0
 11 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
  8 10  2  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
  9 11  2  0
 23 24  2  0
 24 19  1  0
  2 25  1  0
 11 12  1  0
 25 26  1  0
  2  3  1  0
 25 27  2  0
 12 13  2  0
 26 28  1  0
  3  6  2  0
 22 29  1  0
 13 14  1  0
 29 30  1  0
  1  2  2  0
 30 31  1  0
 14 15  2  0
 30 32  1  0
M  END

><pIC50 value against TTDS00008>
7.19382002601611

><pIC50 value against TTDC00024>
7.08618614761628

$$$$

          11280715112D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    3.1542   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0375   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -2.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1000   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -2.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7167    0.8458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5542    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625    1.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
 10  2  1  0     0  0
 11 10  1  0     0  0
 12  3  1  0     0  0
 13 16  1  0     0  0
 14  4  2  0     0  0
 15 13  2  0     0  0
 16 12  1  0     0  0
 17 13  1  0     0  0
 18  7  1  0     0  0
 19  9  1  0     0  0
 20 10  2  0     0  0
 21 11  2  0     0  0
 22 18  1  0     0  0
 23 19  1  0     0  0
 24 20  1  0     0  0
 25 24  2  0     0  0
  9  7  2  0     0  0
 22 23  1  0     0  0
  8 11  1  0     0  0
 25 21  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.04575749056067

><pIC50 value against TTDC00024>
6.56863623584101

$$$$

          11280715322D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    6.8375   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500   -3.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1250   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -4.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1250   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500   -5.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9750   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -5.4792    0.0000 N   0  0  3  0  0  0           0  0  0
    8.2667   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9750   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -1.7375    0.0000 F   0  0  0  0  0  0           0  0  0
    4.6875   -5.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6917   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875   -4.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4125   -1.7417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.2542   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500   -5.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -4.4000    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  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13 11  2  0     0  0
 14 23  1  0     0  0
 15 12  2  0     0  0
 16  8  2  0     0  0
 17 20  2  0     0  0
 18 11  1  0     0  0
 19 10  1  0     0  0
 20 16  1  0     0  0
 21  9  1  0     0  0
 22 17  1  0     0  0
 23 24  1  0     0  0
 24 19  1  0     0  0
 25 14  1  0     0  0
 26 14  1  0     0  0
 27 21  1  0     0  0
 28 25  1  0     0  0
 29 26  1  0     0  0
 10  7  1  0     0  0
  6 15  1  0     0  0
 17 13  1  0     0  0
 28 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.39794000867204

><pIC50 value against TTDC00024>
5.0268721464003

$$$$

          11280715332D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    5.6042   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -4.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8292   -3.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6042   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875   -4.7125    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1167   -3.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0792   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -4.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0792   -5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -5.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1417   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -2.0042    0.0000 F   0  0  0  0  0  0           0  0  0
    4.0417   -5.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6667   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -3.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1875   -1.9917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.5250   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  3  2  0     0  0
  5  1  1  0     0  0
  6 21  1  0     0  0
  7  2  1  0     0  0
  8  1  2  0     0  0
  9  2  2  0     0  0
 10  5  2  0     0  0
 11  7  1  0     0  0
 12  8  1  0     0  0
 13 15  2  0     0  0
 14 12  2  0     0  0
 15  6  1  0     0  0
 16 11  1  0     0  0
 17  5  1  0     0  0
 18 16  2  0     0  0
 19 17  2  0     0  0
 20 11  2  0     0  0
 21 28  1  0     0  0
 22 25  2  0     0  0
 23 16  1  0     0  0
 24 14  1  0     0  0
 25 20  1  0     0  0
 26 12  1  0     0  0
 27 22  1  0     0  0
 28 24  1  0     0  0
 29 26  1  0     0  0
 14 10  1  0     0  0
  9 19  1  0     0  0
 22 18  1  0     0  0
  4 13  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8

><pIC50 value against TTDC00024>
5.76955107862173

$$$$

  CDK    9/16/09,9:56

 30 34  0  0  0  0  0  0  0  0999 V2000
   -5.0514  -15.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0526  -16.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3378  -16.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3396  -14.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6242  -15.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208  -16.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9016  -16.5990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812  -16.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846  -15.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9084  -14.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4656  -16.5924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4766  -14.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7219  -15.2691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3929  -14.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5865  -13.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1742  -14.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470  -14.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0568  -13.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6395  -13.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1803  -13.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9130  -14.1079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0475  -12.5080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8693  -12.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773  -11.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638  -11.0794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0379  -11.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6254  -11.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2746  -10.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7660  -14.9460    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7674  -16.5976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 14 12  2  0  0  0  0 
  9 12  1  0  0  0  0 
  1  2  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 21  1  0  0  0  0 
  9 10  2  0  0  0  0 
 19 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  1  0  0  0  0 
  8 11  2  0  0  0  0 
 12 13  1  0  0  0  0 
  2  3  1  0  0  0  0 
 22 27  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  3  6  2  0  0  0  0 
 25 28  1  0  0  0  0 
 13 16  1  0  0  0  0 
  1 29  1  0  0  0  0 
 15 14  1  0  0  0  0 
  2 30  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.72124639904717

><pIC50 value against TTDC00024>
6.95860731484177

$$$$

          11280715462D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    2.5000   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -1.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3542   -1.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0667   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -1.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5000    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583    0.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9292   -2.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3542    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -2.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3417    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125    0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -1.9875    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.0833   -1.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3917    2.8083    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3000    0.6875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3625   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3500   -3.6375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0750   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3625   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125    3.3583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  4  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8 11  1  0     0  0
  9  6  1  0     0  0
 10  3  1  0     0  0
 11  6  2  0     0  0
 12 14  1  0     0  0
 13  7  1  0     0  0
 14  8  2  0     0  0
 15  9  1  0     0  0
 16  9  2  0     0  0
 17  7  2  0     0  0
 18 20  2  0     0  0
 19 15  2  0     0  0
 20 16  1  0     0  0
 21 13  1  0     0  0
 22 10  1  0     0  0
 23 19  1  0     0  0
 24 20  1  0     0  0
 25 27  1  0     0  0
 26 28  1  0     0  0
 27 22  1  0     0  0
 28 25  1  0     0  0
 29 21  1  0     0  0
 30 21  1  0     0  0
 31 21  1  0     0  0
 32 24  1  0     0  0
 33 23  1  0     0  0
  4  8  1  0     0  0
 19 18  1  0     0  0
 10 12  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.14874165128093

><pIC50 value against TTDC00024>
7.69897000433602

$$$$

  SciTegic01161211252D

 34 38  0  0  0  0            999 V2000
    9.4296  -28.4262    0.0000 C   0  0
    9.4296  -29.2535    0.0000 C   0  0
   10.1422  -29.6603    0.0000 N   0  0
   10.1422  -28.0056    0.0000 C   0  0
   10.8548  -28.4262    0.0000 C   0  0
   10.8546  -29.2496    0.0000 C   0  0
   11.6386  -29.5053    0.0000 N   0  0
   12.1227  -28.8357    0.0000 C   0  0
   11.6385  -28.1710    0.0000 C   0  0
   12.0774  -27.4724    0.0000 C   0  0
   12.9042  -27.4999    0.0000 C   0  0
   13.3609  -28.1877    0.0000 O   0  0
   13.4083  -26.8477    0.0000 C   0  0
   14.1855  -27.1347    0.0000 C   0  0
   14.1578  -27.9579    0.0000 C   0  0
   14.8521  -28.3932    0.0000 C   0  0
   15.5791  -28.0064    0.0000 C   0  0
   15.6072  -27.1797    0.0000 C   0  0
   14.9075  -26.7485    0.0000 C   0  0
   14.9359  -25.9217    0.0000 O   0  0
   13.1814  -26.0556    0.0000 O   0  0
   11.8953  -30.2883    0.0000 C   0  0
   10.1427  -27.1838    0.0000 C   0  0
   10.8597  -26.7686    0.0000 C   0  0
   10.8601  -25.9421    0.0000 C   0  0
   10.1442  -25.5297    0.0000 C   0  0
    9.4264  -25.9461    0.0000 C   0  0
    9.4299  -26.7710    0.0000 C   0  0
   10.1430  -24.7025    0.0000 C   0  0
   10.8577  -24.2855    0.0000 N   0  0
    9.4272  -24.2875    0.0000 O   0  0
   11.5735  -24.7004    0.0000 C   0  0
   12.2881  -24.2834    0.0000 C   0  0
   13.0085  -24.6983    0.0000 O   0  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
 19 14  1  0
  9  5  1  0
 19 20  1  0
  5  4  1  0
 13 21  2  0
  9 10  1  0
  7 22  1  0
  5  6  2  0
 10 11  2  0
 23 24  2  0
 11 12  1  0
 24 25  1  0
 25 26  2  0
  1  2  1  0
 26 27  1  0
 12 15  1  0
 27 28  2  0
 28 23  1  0
  4 23  1  0
 14 13  1  0
 26 29  1  0
 13 11  1  0
 29 30  1  0
  1  4  2  0
 29 31  2  0
  2  3  2  0
 30 32  1  0
 14 15  2  0
 32 33  1  0
  3  6  1  0
 33 34  1  0
M  END

><pIC50 value against TTDS00008>
7.30102999566398

><pIC50 value against TTDC00024>
7.30102999566398

$$$$

  Mrv0541 04051115152D          

 50 54  0  0  0  0            999 V2000
    0.4524   -0.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2620   -1.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2620   -2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524   -2.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1669   -2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1669   -1.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524   -0.1479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1669    0.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9765   -2.6229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910   -2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4055   -2.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9765   -3.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910   -1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4055   -0.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1199   -1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1199   -2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1669    1.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8814    1.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958    1.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958    0.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8814   -0.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910   -3.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910   -4.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4055   -5.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4055   -5.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910   -6.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9765   -5.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9765   -5.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2620   -4.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1199   -4.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3103   -0.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3103   -0.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2620   -3.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8344   -0.9729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4055   -3.4479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1199   -3.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5489   -1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3103    1.5021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248    1.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7393    1.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4537    1.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8814    2.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958    2.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8827    2.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5971    2.3271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5971    1.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8827    1.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1682    1.5021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1682    2.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3116    2.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  8  7  1  0  0  0  0
 21  8  2  0  0  0  0
 17  8  1  0  0  0  0
 12  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 16  1  0  0  0  0
 12 33  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 34  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 23 22  1  0  0  0  0
 23 28  2  0  0  0  0
 23 24  1  0  0  0  0
 24 30  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 32 31  1  0  0  0  0
 37 34  1  0  0  0  0
 36 35  1  0  0  0  0
 39 38  1  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  0  0  0  0
 41 48  1  0  0  0  0
 43 42  1  0  0  0  0
 44 45  1  0  0  0  0
 44 49  1  0  0  0  0
 50 45  1  0  0  0  0
 46 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 49 48  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
6.85387196432176

><pIC50 value against TTDC00024>
6.95860731484177

$$$$

  Mrv0541 04051115152D          

 40 44  0  0  0  0            999 V2000
    0.7750    1.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    2.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201    1.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    2.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    2.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    1.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    3.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9886    2.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5418    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9886    2.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    0.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3692   -0.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102   -0.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7030    3.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447   -1.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038   -0.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4175    2.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7030    4.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0517   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1136   -2.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7546   -2.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3686   -3.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4305   -4.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276   -2.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2375   -4.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5345   -2.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5965   -3.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6657   -1.7573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755   -3.3266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7895   -3.6696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067   -2.1989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3488   -0.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869    0.9396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8172   -0.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762   -0.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791    0.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1320    3.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750    3.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349    2.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 34  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  2  0  0  0  0
  8  5  1  0  0  0  0
  5 39  1  0  0  0  0
  9  6  2  0  0  0  0
 35  7  2  0  0  0  0
 37  7  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 15  1  0  0  0  0
 12 36  1  0  0  0  0
 37 12  2  0  0  0  0
 35 13  1  0  0  0  0
 13 36  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 20  1  0  0  0  0
 33 17  2  0  0  0  0
 38 18  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  1  0  0  0  0
 21 29  2  0  0  0  0
 21 32  1  0  0  0  0
 22 32  1  0  0  0  0
 23 30  1  0  0  0  0
 24 26  1  0  0  0  0
 24 30  1  0  0  0  0
 25 27  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 31  1  0  0  0  0
 28 31  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
8.30102999566398

><pIC50 value against TTDC00024>
7.42021640338319

$$$$

  Mrv0541 04051115152D          

 31 34  0  0  0  0            999 V2000
    0.9387    3.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7637    3.4431    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887    3.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7637    4.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    4.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7637    2.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    2.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    1.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7637    0.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7637    0.1431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492    1.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492    2.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3347    0.9681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3347    0.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0022   -0.3419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7472   -1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0778   -1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327   -0.3419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5627   -1.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271   -2.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120   -3.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5325   -3.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8681   -2.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3832   -1.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886   -2.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1735   -2.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9940   -2.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3295   -2.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8446   -1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241   -1.5352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  7  2  0  0  0  0
 13  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 12  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  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
 26 27  2  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END

><pIC50 value against TTDS00008>
7.65757731917779

><pIC50 value against TTDC00024>
5.23657200643706

$$$$

          11280715472D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    4.1500   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -2.2875    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6292   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -2.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6292   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0500   -1.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8292   -1.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2667    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -1.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1292   -2.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1250   -0.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8375    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500    1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -2.7667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3792   -0.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    8.9792   -1.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6917    0.1958    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9792    1.4250    0.0000 F   0  0  0  0  0  0           0  0  0
    6.1167    1.4333    0.0000 F   0  0  0  0  0  0           0  0  0
   10.4125   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6250   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1250    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  8  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  9  7  1  0     0  0
 10 11  1  0     0  0
 11  5  2  0     0  0
 12 17  1  0     0  0
 13  6  2  0     0  0
 14  3  1  0     0  0
 15  6  1  0     0  0
 16 15  1  0     0  0
 17 16  2  0     0  0
 18 21  1  0     0  0
 19 12  1  0     0  0
 20 14  2  0     0  0
 21 22  2  0     0  0
 22 16  1  0     0  0
 23  9  1  0     0  0
 24  4  1  0     0  0
 25 19  2  0     0  0
 26 19  1  0     0  0
 27 18  1  0     0  0
 28 22  1  0     0  0
 29 26  1  0     0  0
 30 23  1  0     0  0
 31 23  1  0     0  0
 32 24  1  0     0  0
 33 24  1  0     0  0
 34 29  1  0     0  0
  2  3  1  0     0  0
  9 10  2  0     0  0
 13 20  1  0     0  0
 18 12  2  0     0  0
M  END

><pIC50 value against TTDS00008>
8.17392519729917

><pIC50 value against TTDC00024>
8.13667713987954

$$$$

          11280715462D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
    0.3417   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0625   -1.6500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3750   -1.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0625   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0875   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3750    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0875   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8000   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5208   -0.4042    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5208   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750   -2.8917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8000    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -2.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0542    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750   -3.7167    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.2375   -1.6500    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8083   -4.9500    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7667   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5083   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0750   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8083   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2333   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5208   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5208   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4750   -6.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0500   -6.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  5  2  0     0  0
  8  7  1  0     0  0
  9  6  2  0     0  0
 10 13  1  0     0  0
 11  9  1  0     0  0
 12  4  1  0     0  0
 13  8  2  0     0  0
 14  4  2  0     0  0
 15  5  1  0     0  0
 16 12  1  0     0  0
 17 11  1  0     0  0
 18 26  1  0     0  0
 19 16  1  0     0  0
 20 16  1  0     0  0
 21 16  1  0     0  0
 22 15  1  0     0  0
 23 15  2  0     0  0
 24 18  1  0     0  0
 25 18  1  0     0  0
 26 28  1  0     0  0
 27 17  1  0     0  0
 28 29  1  0     0  0
 29 27  1  0     0  0
 30 24  1  0     0  0
 31 25  1  0     0  0
 32 22  2  0     0  0
 33 23  1  0     0  0
 34 33  2  0     0  0
  8  6  1  0     0  0
 10 11  2  0     0  0
 34 32  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.74472749489669

><pIC50 value against TTDC00024>
6.69897000433602

$$$$

          11280715342D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00008>
8.93554201077308

><pIC50 value against TTDC00024>
5.29242982390206

$$$$

          11280715462D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    7.2625    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -0.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9792    0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417    0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042    0.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4042   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -3.3917    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1125   -5.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    8.6917    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167    0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792   -0.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6792   -0.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8250   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -0.5000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.2625    1.9750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.4000   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4042    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4042    0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -1.7417    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  1  0     0  0
  5  7  1  0     0  0
  6  1  2  0     0  0
  7  6  1  0     0  0
  8  5  2  0     0  0
  9 15  1  0     0  0
 10  9  2  0     0  0
 11 24  1  0     0  0
 12 19  1  0     0  0
 13  4  2  0     0  0
 14  4  1  0     0  0
 15  7  2  0     0  0
 16  2  1  0     0  0
 17 10  1  0     0  0
 18 20  1  0     0  0
 19 21  1  0     0  0
 20 11  1  0     0  0
 21 11  1  0     0  0
 22 13  1  0     0  0
 23 14  1  0     0  0
 24 25  1  0     0  0
 25 30  1  0     0  0
 26 12  1  0     0  0
 27 29  1  0     0  0
 28 13  1  0     0  0
 29 14  2  0     0  0
 30 17  1  0     0  0
  5  3  1  0     0  0
 28 27  2  0     0  0
  8 10  1  0     0  0
 18 12  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.74472749489669

><pIC50 value against TTDC00024>
6.92081875395237

$$$$

          11280715462D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
   -0.1625   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -0.8875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8833   -0.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5542    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5958   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5958    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3083   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0208    0.3583    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0208   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3083    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -1.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5542   -2.3167    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7458   -0.8875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1625    2.0083    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.2667   -0.4667    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.3125   -4.1875    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9792    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5958   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0250   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3125   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7375   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0250   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0250   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5958   -5.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0250   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -3.0292    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  2  1  0     0  0
  6  4  1  0     0  0
  7  2  2  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10  6  2  0     0  0
 11 12  2  0     0  0
 12 10  1  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15  9  2  0     0  0
 16  8  2  0     0  0
 17  8  1  0     0  0
 18 12  1  0     0  0
 19 14  1  0     0  0
 20 13  1  0     0  0
 21 28  1  0     0  0
 22 23  1  0     0  0
 23 14  2  0     0  0
 24 13  1  0     0  0
 25 17  1  0     0  0
 26 21  1  0     0  0
 27 21  1  0     0  0
 28 30  1  0     0  0
 29 18  1  0     0  0
 30 31  1  0     0  0
 31 29  1  0     0  0
 32 26  1  0     0  0
 33 27  1  0     0  0
 34 25  1  0     0  0
  7  9  1  0     0  0
 15 11  1  0     0  0
 24 22  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.88605664769316

><pIC50 value against TTDC00024>
7.79588001734407

$$$$

          11280715462D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
   -0.4708   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -2.4750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1833   -2.4667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4708   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6083   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3250   -1.2292    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3250   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -3.7167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0208    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6083   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4625   -3.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3792    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -3.3042    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.0458   -2.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4292    1.4958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3292   -0.6292    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6125   -5.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0917   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0458   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6125   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417    2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3333   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3333   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  7  2  0     0  0
 11 16  1  0     0  0
 12 10  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15  6  2  0     0  0
 16  9  2  0     0  0
 17  5  2  0     0  0
 18 20  2  0     0  0
 19 14  2  0     0  0
 20 15  1  0     0  0
 21 13  1  0     0  0
 22 12  1  0     0  0
 23 19  1  0     0  0
 24 20  1  0     0  0
 25 30  1  0     0  0
 26 21  1  0     0  0
 27 21  1  0     0  0
 28 21  1  0     0  0
 29 22  1  0     0  0
 30 34  1  0     0  0
 31 23  1  0     0  0
 32 24  1  0     0  0
 33 29  1  0     0  0
 34 33  1  0     0  0
  7  9  1  0     0  0
 19 18  1  0     0  0
 12 11  2  0     0  0
M  END

><pIC50 value against TTDS00008>
8.09691001300806

><pIC50 value against TTDC00024>
8.32790214206428

$$$$

  SciTegic01161211232D

 43 48  0  0  0  0            999 V2000
   10.7997    0.5931    0.0000 C   0  0
   11.5162    1.0065    0.0000 C   0  0
   11.5133    1.8370    0.0000 C   0  0
   10.7979    2.2461    0.0000 C   0  0
   10.0849    1.0060    0.0000 C   0  0
   10.0862    1.8349    0.0000 C   0  0
    9.2982    2.0923    0.0000 N   0  0
    8.8099    1.4224    0.0000 C   0  0
    9.2962    0.7511    0.0000 C   0  0
    7.9849    1.4236    0.0000 O   0  0
    9.0401   -0.0331    0.0000 C   0  0
    8.2532   -0.2796    0.0000 C   0  0
    7.5882    0.2095    0.0000 N   0  0
    6.9157   -0.2685    0.0000 C   0  0
    7.1627   -1.0558    0.0000 C   0  0
    7.9874   -1.0643    0.0000 C   0  0
    6.1338   -0.0054    0.0000 C   0  0
    8.4647   -1.7372    0.0000 C   0  0
    6.7479   -1.7689    0.0000 C   0  0
    5.9229   -1.7663    0.0000 N   0  0
    7.1581   -2.4847    0.0000 O   0  0
    5.4381   -1.1016    0.0000 C   0  0
    4.6527   -1.3540    0.0000 C   0  0
    4.6500   -2.1791    0.0000 C   0  0
    5.4338   -2.4364    0.0000 C   0  0  2  0  0  0
    5.6868   -3.2217    0.0000 C   0  0
    5.1331   -3.8333    0.0000 N   0  0
    4.3168   -3.7500    0.0000 C   0  0
    3.9793   -4.5028    0.0000 C   0  0
    4.5910   -5.0564    0.0000 C   0  0
    5.3064   -4.6457    0.0000 C   0  0
   12.2313    0.5951    0.0000 S   0  0
   12.9451    1.0087    0.0000 C   0  0
   13.6602    0.5973    0.0000 C   0  0
   13.6568   -0.2261    0.0000 C   0  0
   14.3711   -0.6374    0.0000 C   0  0
   15.0859   -0.2237    0.0000 C   0  0
   15.0820    0.6056    0.0000 C   0  0
   14.3671    1.0131    0.0000 C   0  0
   14.3616    1.8381    0.0000 Cl  0  0
   12.9418   -0.6375    0.0000 Cl  0  0
   11.6417    0.0125    0.0000 O   0  0
   12.8125    0.0125    0.0000 O   0  0
  4  6  1  0
 19 21  2  0
 20 22  1  0
  8 10  2  0
  5  6  2  0
  9 11  2  0
  1  2  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 11 12  1  0
 25 26  1  1
 12 13  1  0
 26 27  1  0
 27 28  1  0
  5  1  1  0
  2  3  1  0
  3  4  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 27  1  0
 13 14  1  0
  2 32  1  0
 14 15  2  0
 32 33  1  0
 15 16  1  0
 33 34  1  0
 16 12  2  0
 34 35  2  0
  6  7  1  0
 35 36  1  0
 14 17  1  0
 36 37  2  0
  7  8  1  0
 37 38  1  0
 16 18  1  0
 38 39  2  0
 39 34  1  0
  8  9  1  0
 39 40  1  0
 15 19  1  0
 35 41  1  0
  9  5  1  0
 32 42  2  0
 19 20  1  0
 32 43  2  0
M  END

><pIC50 value against TTDS00008>
6.69897000433602

><pIC50 value against TTDC00024>
5.52287874528034

$$$$

  SciTegic07061118172D

 35 39  0  0  0  0            999 V2000
    9.6752  -27.2811    0.0000 C   0  0
    9.6740  -28.1078    0.0000 C   0  0
   10.3884  -28.5204    0.0000 C   0  0
   11.1043  -28.1074    0.0000 C   0  0
   11.1014  -27.2774    0.0000 C   0  0
   10.3866  -26.8686    0.0000 C   0  0
   11.8189  -28.5184    0.0000 N   0  0
   10.3841  -26.0442    0.0000 N   0  0
   11.0987  -25.6305    0.0000 C   0  0
   11.0982  -24.8097    0.0000 C   0  0
   10.3849  -24.3957    0.0000 O   0  0
    9.6703  -24.8088    0.0000 C   0  0
    9.6691  -25.6359    0.0000 C   0  0
    8.9597  -28.5195    0.0000 N   0  0
    8.2436  -28.1039    0.0000 C   0  0
    7.5314  -28.5120    0.0000 C   0  0
    7.5265  -29.3368    0.0000 O   0  0
    8.2400  -29.7518    0.0000 C   0  0
    8.9584  -29.3420    0.0000 C   0  0
   12.5322  -28.1051    0.0000 C   0  0
   13.2435  -28.5166    0.0000 N   0  0
   13.9563  -28.1040    0.0000 C   0  0
   13.9555  -27.2787    0.0000 C   0  0
   13.2358  -26.8678    0.0000 C   0  0
   12.5260  -27.2828    0.0000 N   0  0
   13.2316  -26.0434    0.0000 N   0  0
   13.9435  -25.6275    0.0000 C   0  0
   15.3678  -24.7980    0.0000 C   0  0
   13.9382  -24.8071    0.0000 C   0  0
   14.6452  -24.3928    0.0000 C   0  0
   15.3716  -25.6233    0.0000 N   0  0
   14.6625  -26.0348    0.0000 C   0  0
   12.5156  -25.6348    0.0000 C   0  0
   14.6373  -23.5685    0.0000 O   0  0
   15.3473  -23.1495    0.0000 C   0  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  4  5  1  0
  7 20  1  0
  2  3  1  0
 20 21  2  0
  5  6  2  0
 21 22  1  0
  6  1  1  0
 22 23  2  0
  8 13  1  0
 23 24  1  0
  9 10  1  0
 24 25  2  0
 25 20  1  0
 10 11  1  0
 24 26  1  0
 11 12  1  0
 26 27  1  0
 27 32  2  0
 12 13  1  0
 31 28  2  0
 28 30  1  0
 29 27  1  0
 29 30  2  0
  1  2  2  0
  2 14  1  0
 31 32  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
 26 33  1  0
  6  8  1  0
 30 34  1  0
  8  9  1  0
 34 35  1  0
M  END

><pIC50 value against TTDS00008>
6.36653154442041

><pIC50 value against TTDC00024>
6.85387196432176

$$$$

          11280715472D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    4.2750   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -3.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7542   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1750   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9542   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3917   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2542   -3.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2500   -1.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9625   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5042   -1.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1042   -2.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8167   -1.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1042    0.2083    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2417    0.2125    0.0000 F   0  0  0  0  0  0           0  0  0
    0.7500   -3.6417    0.0000 F   0  0  0  0  0  0           0  0  0
    1.5875   -4.8042    0.0000 F   0  0  0  0  0  0           0  0  0
   10.5375   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0542   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2500   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  8  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  9  1  0     0  0
  8  1  2  0     0  0
  9  5  1  0     0  0
 10 11  1  0     0  0
 11  5  2  0     0  0
 12 17  1  0     0  0
 13  6  2  0     0  0
 14  3  1  0     0  0
 15  6  1  0     0  0
 16 15  1  0     0  0
 17 16  2  0     0  0
 18 21  1  0     0  0
 19 12  1  0     0  0
 20 14  2  0     0  0
 21 22  2  0     0  0
 22 16  1  0     0  0
 23  7  1  0     0  0
 24  4  1  0     0  0
 25 19  2  0     0  0
 26 19  1  0     0  0
 27 18  1  0     0  0
 28 22  1  0     0  0
 29 23  1  0     0  0
 30 23  1  0     0  0
 31 26  1  0     0  0
 32 24  1  0     0  0
 33 24  1  0     0  0
 34 31  1  0     0  0
  2  3  1  0     0  0
  7 10  2  0     0  0
 13 20  1  0     0  0
 18 12  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.76955107862173

><pIC50 value against TTDC00024>
7.67778070526608

$$$$

  SciTegic04301217312D

 30 33  0  0  0  0            999 V2000
   -1.2632   -1.0119    0.0000 C   0  0
   -1.2644   -1.8387    0.0000 C   0  0
   -0.5500   -2.2514    0.0000 C   0  0
   -0.5518   -0.5993    0.0000 C   0  0
    0.1680   -1.8358    0.0000 C   0  0
    0.1632   -1.0082    0.0000 C   0  0
    0.8239   -2.3500    0.0000 N   0  0
    1.6340   -2.1571    0.0000 C   0  0
    1.9862   -1.4028    0.0000 C   0  0
    0.8054   -0.4853    0.0000 C   0  0
    1.6216   -0.6568    0.0000 C   0  0
    2.1762   -0.0365    0.0000 C   0  0
    1.9159    0.7556    0.0000 N   0  0
    1.0958    0.9238    0.0000 C   0  0
    0.5448    0.3020    0.0000 N   0  0
    0.8351    1.7060    0.0000 N   0  0
    0.0273    1.8713    0.0000 C   0  0
   -0.2280    2.6537    0.0000 C   0  0
   -1.0349    2.8193    0.0000 C   0  0
   -1.5830    2.2021    0.0000 C   0  0
   -1.3184    1.4167    0.0000 C   0  0
   -0.5121    1.2549    0.0000 C   0  0
    2.1550   -2.7962    0.0000 S   0  0
   -1.8633    0.7979    0.0000 C   0  0
   -2.6717    0.9604    0.0000 C   0  0
   -3.2166    0.3417    0.0000 C   0  0
   -4.0249    0.5042    0.0000 N   0  0
   -4.5699   -0.1146    0.0000 C   0  0
   -4.2884    1.2854    0.0000 C   0  0
   -1.9787   -2.2505    0.0000 Cl  0  0
  3  5  2  0
 14 15  2  0
 15 10  1  0
  5  7  1  0
 14 16  1  0
  1  2  2  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  6  4  2  0
 18 19  1  0
 11  9  1  0
 19 20  2  0
  8  9  1  0
 20 21  1  0
  4  1  1  0
 21 22  2  0
 22 17  1  0
  8 23  2  0
 10 11  2  0
 21 24  1  0
  2  3  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 12 13  2  0
 27 28  1  0
  6 10  1  0
 27 29  1  0
 13 14  1  0
  2 30  1  0
M  END

><pIC50 value against TTDS00008>
8

><pIC50 value against TTDC00024>
7.92081875395237

$$$$

  Mrv0541 04051115152D          

 38 40  0  0  0  0            999 V2000
   -5.2295   -3.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4194   -4.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6092   -2.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1493   -2.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0691   -3.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5290   -2.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7189   -3.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788   -2.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714   -2.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5216   -1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516   -0.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4414   -0.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7917   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5216    0.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115    0.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617    1.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7917    2.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3318    2.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419    2.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4119    1.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8719    1.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018    4.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4921    0.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687    1.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489    2.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590    2.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930    3.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6048    1.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8793   -3.4502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687   -2.6706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815   -2.2029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986   -1.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    0.1358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4414    1.5390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6387    2.4744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617    3.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221    1.5390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088    1.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 30  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  2  0  0  0  0
  9 32  1  0  0  0  0
 10 11  2  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 32  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 33  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  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
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 38  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 35  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
6.92081875395237

><pIC50 value against TTDC00024>
8.15490195998574

$$$$
