
  SciTegic01161211243D

 23 25  0  0  0  0            999 V2000
   14.3016   -4.1803    0.0000 C   0  0
   13.5890   -3.7638    0.0000 C   0  0
   12.8741   -4.1755    0.0000 C   0  0
   12.8731   -5.0021    0.0000 C   0  0
   13.5929   -5.4153    0.0000 C   0  0
   14.3049   -5.0013    0.0000 C   0  0
   12.1581   -5.4154    0.0000 S   0  0
   12.1579   -6.2416    0.0000 C   0  0
   12.1931   -7.5747    0.0000 S   0  0
   12.6610   -6.8930    0.0000 C   0  0
   11.4005   -7.3389    0.0000 C   0  0
   11.3826   -6.5152    0.0000 C   0  0
   10.6615   -6.1205    0.0000 C   0  0
    9.9577   -6.5486    0.0000 N   0  0
    9.9796   -7.3754    0.0000 C   0  0
   10.7013   -7.7662    0.0000 N   0  0
   13.4864   -6.8700    0.0000 C   0  0
    9.2759   -7.8074    0.0000 N   0  0
   10.6425   -5.2950    0.0000 O   0  0
   13.9191   -7.5733    0.0000 C   0  0
   15.0191   -3.7642    0.0000 N   0  3
   15.0197   -2.9385    0.0000 O   0  0
   15.7340   -4.1776    0.0000 O   0  5
  2  3  1  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  1  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
  7  8  1  0
 10 17  1  0
 15 18  1  0
  4  5  1  0
 13 19  2  0
  8 12  1  0
 17 20  1  0
 11  9  1  0
  9 10  1  0
 10  8  2  0
 21 22  2  0
 21 23  1  0
  1 21  1  0
M  CHG  2  21   1  23  -1
M  END

><pIC50 value against TTDS00208>
6.58502665202918

><pIC50 value against TTDS00301>
6.65757731917779

$$$$

  SciTegic01161211243D

 22 24  0  0  0  0            999 V2000
    6.1987  -11.0789    0.0000 C   0  0
    5.4862  -10.6624    0.0000 C   0  0
    4.7712  -11.0740    0.0000 C   0  0
    4.7701  -11.9007    0.0000 C   0  0
    5.4900  -12.3140    0.0000 C   0  0
    6.2021  -11.8999    0.0000 C   0  0
    4.0552  -12.3140    0.0000 S   0  0
    4.0550  -13.1403    0.0000 C   0  0
    4.0903  -14.4735    0.0000 S   0  0
    4.5581  -13.7918    0.0000 C   0  0
    3.2976  -14.2377    0.0000 C   0  0
    3.2797  -13.4139    0.0000 C   0  0
    2.5585  -13.0193    0.0000 C   0  0
    1.8546  -13.4473    0.0000 N   0  0
    1.8766  -14.2742    0.0000 C   0  0
    2.5983  -14.6651    0.0000 N   0  0
    5.3836  -13.7687    0.0000 C   0  0
    1.1727  -14.7061    0.0000 N   0  0
    2.5396  -12.1937    0.0000 O   0  0
    5.8163  -14.4721    0.0000 C   0  0
    6.9142  -10.6665    0.0000 Cl  0  0
    6.9187  -12.3103    0.0000 Cl  0  0
 10  8  2  0
  2  3  1  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  1  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
  7  8  1  0
 10 17  1  0
 15 18  1  0
  4  5  1  0
 13 19  2  0
  8 12  1  0
 17 20  1  0
 11  9  1  0
  1 21  1  0
  9 10  1  0
  6 22  1  0
M  END

><pIC50 value against TTDS00208>
6.53760200210104

><pIC50 value against TTDS00301>
6.63827216398241

$$$$

  SciTegic01161211243D

 21 23  0  0  0  0            999 V2000
    5.7642   -4.4261    0.0000 C   0  0
    5.0518   -4.0095    0.0000 C   0  0
    4.3369   -4.4212    0.0000 C   0  0
    4.3358   -5.2478    0.0000 C   0  0
    5.0556   -5.6610    0.0000 C   0  0
    5.7675   -5.2470    0.0000 C   0  0
    3.6210   -5.6610    0.0000 S   0  0
    3.6208   -6.4871    0.0000 C   0  0
    3.6559   -7.8201    0.0000 S   0  0
    4.1238   -7.1387    0.0000 C   0  0
    2.8634   -7.5845    0.0000 C   0  0
    2.8456   -6.7607    0.0000 C   0  0
    2.1243   -6.3662    0.0000 C   0  0
    1.4207   -6.7942    0.0000 N   0  0
    1.4426   -7.6209    0.0000 C   0  0
    2.1642   -8.0118    0.0000 N   0  0
    4.9491   -7.1155    0.0000 C   0  0
    0.7389   -8.0528    0.0000 N   0  0
    2.1056   -5.5407    0.0000 O   0  0
    5.3819   -7.8187    0.0000 C   0  0
    6.4796   -4.0136    0.0000 Cl  0  0
  9 10  1  0
 10  8  2  0
  2  3  1  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  1  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
  7  8  1  0
 10 17  1  0
 15 18  1  0
  4  5  1  0
 13 19  2  0
  8 12  1  0
 17 20  1  0
 11  9  1  0
  1 21  1  0
M  END

><pIC50 value against TTDS00208>
6.52287874528034

><pIC50 value against TTDS00301>
6.1249387366083

$$$$

  SciTegic01161211252D

 70 72  0  0  0  0            999 V2000
   -5.4083   -5.7667    0.0000 N   0  0
   -4.6875   -5.3542    0.0000 C   0  0
   -3.9833   -5.7667    0.0000 C   0  0
   -5.4083   -6.5917    0.0000 C   0  0
   -4.6875   -7.0000    0.0000 N   0  0
    3.8875   -4.5167    0.0000 C   0  0
    1.7417   -4.1167    0.0000 C   0  0
   -3.9833   -6.5917    0.0000 C   0  0
    2.4667   -4.5167    0.0000 N   0  0
    3.8875   -5.3542    0.0000 N   0  0
   -1.1125   -5.7667    0.0000 N   0  0
   -1.1208   -6.5917    0.0000 C   0  0
    4.6042   -6.6125    0.0000 C   0  0
    7.4917   -3.3667    0.0000 C   0  0
    9.0417   -1.8292    0.0000 C   0  0
   12.7625   -0.0417    0.0000 C   0  0
    6.0667   -3.2625    0.0000 N   0  0
   11.3375    0.0708    0.0000 N   0  0
    8.4250   -0.5417    0.0000 N   0  0
    3.1625   -4.1167    0.0000 C   0  0
    4.6042   -5.7667    0.0000 C   0  0
   -1.8458   -7.0000    0.0000 C   0  0
   10.6542    0.5333    0.0000 C   0  0
    6.0542   -4.0875    0.0000 C   0  0
    7.6792   -0.9000    0.0000 C   0  0
    6.8125   -2.9042    0.0000 C   0  0
   12.0792    0.4250    0.0000 C   0  0
    9.1042   -1.0042    0.0000 C   0  0
   -3.2583   -5.3542    0.0000 C   0  0
   12.9417    2.4250    0.0000 C   0  0
    1.0292   -4.5167    0.0000 C   0  0
   -0.4083   -5.3542    0.0000 C   0  0
    2.4667   -2.0167    0.0000 C   0  0
   -1.8458   -5.3542    0.0000 C   0  0
    4.6042   -4.1167    0.0000 O   0  0
    1.7417   -3.2875    0.0000 O   0  0
   -2.5333   -5.7667    0.0000 C   0  0
   13.6917    2.7833    0.0000 O   0  0
    8.2375   -3.0125    0.0000 O   0  0
   12.7000   -0.8625    0.0000 O   0  0
    5.3167   -7.0125    0.0000 O   0  0
    8.3000   -2.1875    0.0000 O   0  0
   -3.2583   -7.0000    0.0000 C   0  0
    6.7792   -4.5042    0.0000 O   0  0
    7.0000   -0.4375    0.0000 O   0  0
   10.7167    1.3500    0.0000 O   0  0
   12.2667    2.8958    0.0000 O   0  0
    1.7417   -1.6167    0.0000 O   0  0
    1.0292   -5.3542    0.0000 C   0  0
    0.3042   -4.1167    0.0000 C   0  0
    0.3042   -5.7667    0.0000 C   0  0
   -0.4083   -4.5167    0.0000 C   0  0
   -6.1375   -7.0125    0.0000 N   0  0
    3.1625   -3.2875    0.0000 C   0  0
    5.3167   -5.3542    0.0000 C   0  0
    9.8500   -0.6500    0.0000 C   0  0
   12.1417    1.2458    0.0000 C   0  0
    6.8750   -2.0792    0.0000 C   0  0
   -4.6875   -4.5167    0.0000 O   0  0
    7.6167   -1.7250    0.0000 C   0  0
    9.9125    0.1708    0.0000 C   0  0
    5.3167   -4.5167    0.0000 C   0  0
   12.8792    1.6083    0.0000 C   0  0
    2.4667   -2.8625    0.0000 C   0  0
    9.7250   -2.2917    0.0000 O   0  0
    7.4292   -4.1917    0.0000 O   0  0
    3.8875   -7.0125    0.0000 O   0  0
   13.5042    0.3208    0.0000 O   0  0
   -2.5333   -6.5917    0.0000 C   0  0
    3.1625   -1.6167    0.0000 O   0  0
  2  1  2  0
  3  2  1  0
  4  1  1  0
  5  4  2  0
  6 20  1  0
  7 31  1  0
  8  5  1  0
  9  7  1  0
 10  6  1  0
 11 34  1  0
 12 11  1  0
 13 21  1  0
 14 26  1  0
 15 28  1  0
 16 27  1  0
 17 24  1  0
 18 23  1  0
 19 25  1  0
 20  9  1  0
 21 10  1  0
 22 12  3  0
 23 61  1  0
 24 62  1  0
 25 60  1  0
 26 17  1  0
 27 18  1  0
 28 19  1  0
 29  3  1  0
 30 63  1  0
 31 50  1  0
 32 11  1  0
 33 64  1  0
 34 37  1  0
 35  6  2  0
 36  7  2  0
 37 29  2  0
 38 30  1  0
 39 14  2  0
 40 16  2  0
 41 13  2  0
 42 15  2  0
 43  8  1  0
 44 24  2  0
 45 25  2  0
 46 23  2  0
 47 30  2  0
 48 33  2  0
 49 51  1  0
 50 52  2  0
 51 32  2  0
 52 32  1  0
 53  4  1  0
 54 20  1  0
 55 21  1  0
 56 28  1  0
 57 27  1  0
 58 26  1  0
 59  2  1  0
 60 58  1  0
 61 56  1  0
 62 55  1  0
 63 57  1  0
 64 54  1  0
 65 15  1  0
 66 14  1  0
 67 13  1  0
 68 16  1  0
 69 43  2  0
 70 33  1  0
  8  3  2  0
 69 37  1  0
 49 31  2  0
M  END

><pIC50 value against TTDS00208>
6.53760200210104

><pIC50 value against TTDS00301>
8.20065945054642

$$$$

  CDK    6/4/10,11:42

 31 33  0  0  0  0  0  0  0  0999 V2000
    6.5862   -1.9387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5862   -2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3007   -3.1809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3007   -1.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0198   -1.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0198   -2.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8053   -3.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2909   -2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8054   -1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0604   -0.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1159   -2.3518    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5284   -1.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3535   -1.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7659   -0.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3534   -0.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5241   -0.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1155   -0.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7649    0.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5899    0.5046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3514    1.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0014    1.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8264    1.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2381    1.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0631    1.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4746    2.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4764    1.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996   -0.6966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8718   -3.1809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5881    1.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9996    2.6486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    1.9325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0 
  3  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
 15 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 18 20  2  0  0  0  0 
  5  4  1  0  0  0  0 
 19 21  1  0  0  0  0 
  9 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  8 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 26  2  0  0  0  0 
  1  2  1  0  0  0  0 
  4 27  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2 28  1  0  0  0  0 
  1  4  2  0  0  0  0 
 21 29  1  6  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  2  3  2  0  0  0  0 
 29 31  2  0  0  0  0 
M  END

><pIC50 value against TTDS00208>
5.39794000867204

><pIC50 value against TTDS00301>
5.26760624017703

$$$$

          11280715352D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
    1.6917   -3.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1875   -2.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2250   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1750   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -3.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9542   -1.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4917   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -1.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7667   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0500   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -1.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4417   -0.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9750   -0.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6500   -3.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8042   -1.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0417   -1.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0042   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0250   -0.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3292   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5750   -1.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3667   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7 13  1  0     0  0
  8  3  1  0     0  0
  9  7  1  0     0  0
 10 11  1  0     0  0
 11  9  1  0     0  0
 12  5  1  0     0  0
 13 23  1  0     0  0
 14 26  1  0     0  0
 15  4  1  0     0  0
 16  7  2  0     0  0
 17 10  2  0     0  0
 18  6  1  0     0  0
 19 22  1  0     0  0
 20 14  2  0     0  0
 21 11  1  0     0  0
 22 25  1  0     0  0
 23 32  2  0     0  0
 24 31  1  0     0  0
 25  8  2  0     0  0
 26 21  1  0     0  0
 27 10  1  0     0  0
 28 19  1  0     0  0
 29 28  1  0     0  0
 30 14  1  0     0  0
 31 29  2  0     0  0
 32 29  1  0     0  0
  4  5  2  0     0  0
 12 22  2  0     0  0
 13 24  2  0     0  0
M  END

><pIC50 value against TTDS00208>
6.67778070526608

><pIC50 value against TTDS00301>
5.14874165128093

$$$$

  CDK    9/16/09,9:52

 20 22  0  0  0  0  0  0  0  0999 V2000
    8.8684  -21.8272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8966  -22.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6258  -23.0413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5776  -21.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3032  -21.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3288  -22.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1202  -22.8355    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5824  -22.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0747  -21.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4089  -22.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3092  -20.7045    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1938  -23.0860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5547  -20.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0363  -20.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7358  -20.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7762  -19.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0525  -19.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4875  -19.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4586  -20.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2116  -19.1363    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5  6  2  0  0  0  0 
  9 11  1  0  0  0  0 
  2 12  1  0  0  0  0 
  2  3  2  0  0  0  0 
  4 13  2  0  0  0  0 
  3  6  1  0  0  0  0 
 11 14  1  0  0  0  0 
  1  2  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 19  1  0  0  0  0 
  5  4  1  0  0  0  0 
 18 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 14  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
M  END

><pIC50 value against TTDS00208>
5.58502665202918

><pIC50 value against TTDS00301>
5.95860731484178

$$$$

  Mrv0541 04051115152D          

 32 34  0  0  0  0            999 V2000
   -3.3015    0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4945   -0.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9425    0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3335   -2.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975    1.2429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2594    2.1991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1620   -1.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5565    0.8013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7204   -2.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7140   -0.6978    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0044    1.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1355    0.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4083   -0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938   -1.3878    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9794   -0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2649   -1.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496   -0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9794   -0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2649    0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496   -0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640    0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640    1.0872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785   -0.1503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930    0.2622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5930    1.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785    1.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3075    1.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3075   -0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0219    0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364   -0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4509    0.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364   -0.9753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
 13  2  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
  7 10  1  0  0  0  0
 13  7  2  0  0  0  0
 11  8  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 18 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 23  1  0  0  0  0
 21 22  2  0  0  0  0
 24 23  1  6  0  0  0
 24 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  2  0  0  0  0
 25 26  1  0  0  0  0
 29 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  2  0  0  0  0
 30 31  1  0  0  0  0
M  END

><pIC50 value against TTDS00208>
7.72124639904717

><pIC50 value against TTDS00301>
7.26760624017703

$$$$

          11280715292D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    5.3667   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -5.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1542   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -4.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -5.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6417   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -3.2375    0.0000 S   0  0  0  0  0  0           0  0  0
    4.6500   -3.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2250   -5.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2125   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6250   -2.5375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.4542   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7625   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5667   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -2.1000    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  1  2  0     0  0
  6  5  1  0     0  0
  7  6  2  0     0  0
  8  2  1  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11  5  1  0     0  0
 12  7  1  0     0  0
 13 10  1  0     0  0
 14 19  2  0     0  0
 15  9  1  0     0  0
 16 14  1  0     0  0
 17 13  1  0     0  0
 18 13  2  0     0  0
 19 18  1  0     0  0
 20 17  2  0     0  0
  8  9  1  0     0  0
  7  3  1  0     0  0
 20 14  1  0     0  0
M  END

><pIC50 value against TTDS00208>
5.50863830616573

><pIC50 value against TTDS00301>
6

$$$$

  SciTegic01161211252D

 61 63  0  0  0  0            999 V2000
   -2.8375   -5.3875    0.0000 N   0  0
   -2.1250   -4.9667    0.0000 C   0  0
   -1.4208   -5.3875    0.0000 C   0  0
   -2.8375   -6.2125    0.0000 C   0  0
   -2.1250   -6.6167    0.0000 N   0  0
    6.4542   -4.1292    0.0000 C   0  0
    4.3042   -3.7292    0.0000 C   0  0
   -1.4208   -6.2125    0.0000 C   0  0
    5.0292   -4.1292    0.0000 N   0  0
    6.4542   -4.9667    0.0000 N   0  0
    1.4542   -5.3875    0.0000 N   0  0
    1.4500   -6.2125    0.0000 C   0  0
    7.1750   -6.2292    0.0000 C   0  0
   10.0625   -2.9792    0.0000 C   0  0
   11.6042   -1.4417    0.0000 C   0  0
   10.9917   -0.1542    0.0000 N   0  0
    8.6375   -2.8792    0.0000 N   0  0
    5.7292   -3.7292    0.0000 C   0  0
    7.1750   -5.3875    0.0000 C   0  0
    0.7292   -6.6167    0.0000 C   0  0
    8.6250   -3.7042    0.0000 C   0  0
   10.2417   -0.5167    0.0000 C   0  0
   11.6667   -0.6250    0.0000 C   0  0
    9.3792   -2.5167    0.0000 C   0  0
   -0.6958   -4.9667    0.0000 C   0  0
   13.2167    0.9125    0.0000 C   0  0
    3.6000   -4.1292    0.0000 C   0  0
    2.1625   -4.9667    0.0000 C   0  0
    5.0292   -1.6375    0.0000 C   0  0
    0.7292   -4.9667    0.0000 C   0  0
    7.1750   -3.7292    0.0000 O   0  0
    4.3042   -2.9042    0.0000 O   0  0
    0.0292   -5.3875    0.0000 C   0  0
   13.9042    0.4500    0.0000 O   0  0
   10.8667   -1.8042    0.0000 O   0  0
   10.8042   -2.6292    0.0000 O   0  0
    7.8875   -6.6292    0.0000 O   0  0
   -0.6958   -6.6167    0.0000 C   0  0
    9.5667   -0.0542    0.0000 O   0  0
    9.3417   -4.1167    0.0000 O   0  0
   13.2792    1.7333    0.0000 O   0  0
    4.3042   -1.2375    0.0000 O   0  0
    3.6000   -4.9667    0.0000 C   0  0
    2.8750   -3.7292    0.0000 C   0  0
    2.8750   -5.3875    0.0000 C   0  0
    2.1625   -4.1292    0.0000 C   0  0
   -3.5708   -6.6292    0.0000 N   0  0
    5.7292   -2.9042    0.0000 C   0  0
    7.8875   -4.9667    0.0000 C   0  0
    9.4417   -1.6917    0.0000 C   0  0
   12.4167   -0.2667    0.0000 C   0  0
   -2.1250   -4.1292    0.0000 O   0  0
   10.1875   -1.3417    0.0000 C   0  0
    7.8875   -4.1292    0.0000 C   0  0
   12.4792    0.5583    0.0000 C   0  0
    5.0292   -2.4792    0.0000 C   0  0
    6.4542   -6.6292    0.0000 O   0  0
   12.2917   -1.9125    0.0000 O   0  0
   10.0000   -3.8042    0.0000 O   0  0
    0.0292   -6.2125    0.0000 C   0  0
    5.7292   -1.2375    0.0000 O   0  0
  2  1  2  0
  3  2  1  0
  4  1  1  0
  5  4  2  0
  6 18  1  0
  7 27  1  0
  8  5  1  0
  9  7  1  0
 10  6  1  0
 11 30  1  0
 12 11  1  0
 13 19  1  0
 14 24  1  0
 15 23  1  0
 16 22  1  0
 17 21  1  0
 18  9  1  0
 19 10  1  0
 20 12  3  0
 21 54  1  0
 22 53  1  0
 23 16  1  0
 24 17  1  0
 25  3  1  0
 26 55  1  0
 27 44  1  0
 28 11  1  0
 29 56  1  0
 30 33  1  0
 31  6  2  0
 32  7  2  0
 33 25  2  0
 34 26  1  0
 35 15  2  0
 36 14  2  0
 37 13  2  0
 38  8  1  0
 39 22  2  0
 40 21  2  0
 41 26  2  0
 42 29  2  0
 43 45  1  0
 44 46  2  0
 45 28  2  0
 46 28  1  0
 47  4  1  0
 48 18  1  0
 49 19  1  0
 50 24  1  0
 51 23  1  0
 52  2  1  0
 53 50  1  0
 54 49  1  0
 55 51  1  0
 56 48  1  0
 57 13  1  0
 58 15  1  0
 59 14  1  0
 60 38  2  0
 61 29  1  0
  8  3  2  0
 60 33  1  0
 43 27  2  0
M  END

><pIC50 value against TTDS00208>
6.52287874528034

><pIC50 value against TTDS00301>
8.32790214206428

$$$$

          11290715122D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
    9.3517   -1.9986    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0641   -2.4118    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0655   -0.7610    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0618    0.0642    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7788   -1.1685    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7792   -1.9986    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0588   -1.5850    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5681   -0.9124    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8249   -0.1273    0.0000 S   0  0  0  0  0  0           0  0  0
   12.8840   -1.5846    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6310    0.0454    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1800   -0.5694    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9851   -0.3973    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2387    0.3888    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6820    0.9988    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8759    0.8262    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0446    0.5590    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2997    1.3445    0.0000 O   0  0  0  0  0  0           0  0  0
   16.4218   -0.0248    0.0000 C   0  0  1  0  0  0           0  0  0
   17.1246   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8071    0.7021    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3694    1.4040    0.0000 O   0  0  0  0  0  0           0  0  0
   17.1031   -1.2789    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8059   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7843   -2.5373    0.0000 O   0  0  0  0  0  0           0  0  0
   13.9339    1.7848    0.0000 F   0  0  0  0  0  0           0  0  0
    9.3511   -1.1736    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6328   -2.4142    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5660   -2.2467    0.0000 N   0  0  0  0  0  0           0  0  0
   15.5973   -0.0534    0.0000 N   0  0  0  0  0  0           0  0  0
   17.6335    0.7338    0.0000 O   0  0  0  0  0  0           0  0  0
   18.5302   -1.3213    0.0000 O   0  0  0  0  0  0           0  0  0
  5  6  2  0     0  0
  7  8  2  0     0  0
  8  5  1  0     0  0
  8  9  1  0     0  0
  7 10  1  0     0  0
  9 11  1  0     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
 14 17  1  0     0  0
 17 18  2  0     0  0
 19 20  1  0     0  0
 19 21  1  0     0  0
 21 22  2  0     0  0
 20 23  1  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 15 26  1  0     0  0
  1  2  2  0     0  0
  2  6  1  0     0  0
  5  3  1  0     0  0
  3  4  2  0     0  0
  6 29  1  0     0  0
 29  7  1  0     0  0
 17 30  1  0     0  0
 19 30  1  6     0  0
  1 28  1  0     0  0
 21 31  1  0     0  0
 27  1  1  0     0  0
  3 27  1  0     0  0
 24 32  1  0     0  0
M  END

><pIC50 value against TTDS00208>
5.67778070526608

><pIC50 value against TTDS00301>
7.26760624017703

$$$$

  CDK    9/16/09,9:52

 23 26  0  0  0  0  0  0  0  0999 V2000
   -4.9774  -21.6755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9491  -22.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2195  -22.8902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2678  -21.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5418  -21.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5162  -22.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7244  -22.6843    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619  -22.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7699  -21.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4350  -21.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5353  -20.5522    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6523  -22.9349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2907  -20.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8079  -20.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080  -20.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676  -18.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917  -19.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559  -19.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3849  -20.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143  -20.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0431  -20.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681  -19.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681  -18.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 11  1  0  0  0  0 
  2 12  1  0  0  0  0 
  2  3  2  0  0  0  0 
  4 13  2  0  0  0  0 
  3  6  1  0  0  0  0 
 11 14  1  0  0  0  0 
  1  2  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 19  1  0  0  0  0 
  5  4  1  0  0  0  0 
 18 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 14  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  1  0  0  0  0 
  8 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 18  2  0  0  0  0 
M  END

><pIC50 value against TTDS00208>
5.53760200210104

><pIC50 value against TTDS00301>
6.92081875395237

$$$$

  CDK    9/16/09,9:52

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.6411  -10.0759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6695  -10.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3971  -11.2901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3487   -9.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0728  -10.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0984  -10.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8884  -11.0836    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3523  -10.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8470   -9.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1776  -10.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0775   -8.9586    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7810   -8.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9109   -7.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5029   -8.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7664   -7.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4725   -7.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1957   -7.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2046   -8.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6321   -7.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9683  -11.3350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3258   -8.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8997   -6.4199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6086   -5.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1797   -6.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1686   -5.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4486   -4.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4354   -3.9639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7377   -5.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3301   -6.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5989   -5.1701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 15  1  0  0  0  0 
  2  3  2  0  0  0  0 
 15 16  2  0  0  0  0 
  3  6  1  0  0  0  0 
 16 17  1  0  0  0  0 
  1  2  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 14  1  0  0  0  0 
 17 13  1  0  0  0  0 
  5  4  1  0  0  0  0 
 13 19  2  0  0  0  0 
  6  7  1  0  0  0  0 
  2 20  1  0  0  0  0 
  7  8  1  0  0  0  0 
  4 21  2  0  0  0  0 
 22 13  1  6  0  0  0 
  8  9  2  0  0  0  0 
 22 23  1  0  0  0  0 
  9  5  1  0  0  0  0 
 22 24  1  0  0  0  0 
  4  1  1  0  0  0  0 
 24 25  1  0  0  0  0 
  8 10  1  0  0  0  0 
 25 26  1  0  0  0  0 
  5  6  2  0  0  0  0 
  9 11  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
 14 12  2  0  0  0  0 
 11 12  1  0  0  0  0 
 23 29  1  0  0  0  0 
 23 30  2  0  0  0  0 
M  END

><pIC50 value against TTDS00208>
7.69897000433602

><pIC50 value against TTDS00301>
7.39794000867204

$$$$

          11280715292D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    2.1917   -4.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6875   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -3.3292    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9042   -4.1542    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1917   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -3.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4750   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -4.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1750   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1750   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7250   -2.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -2.2875    0.0000 S   0  0  0  0  0  0           0  0  0
    8.7917   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5375   -2.0292    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1917   -2.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3625   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3750   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4375   -0.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2417   -0.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7542   -4.5750    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1792   -3.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0875   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8250   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6000   -1.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1250   -4.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3000   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -3.7500    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  6  1  0     0  0
  6  7  1  0     0  0
  7  1  2  0     0  0
  8  4  1  0     0  0
  9  8  1  0     0  0
 10 16  1  0     0  0
 11 10  1  0     0  0
 12  2  1  0     0  0
 13 14  1  0     0  0
 14 11  1  0     0  0
 15  5  2  0     0  0
 16 24  1  0     0  0
 17 26  1  0     0  0
 18 10  2  0     0  0
 19 13  2  0     0  0
 20  7  1  0     0  0
 21 17  2  0     0  0
 22 14  1  0     0  0
 23 12  1  0     0  0
 24 30  2  0     0  0
 25 29  1  0     0  0
 26 22  1  0     0  0
 27 13  1  0     0  0
 28 17  1  0     0  0
 29 23  2  0     0  0
 30 23  1  0     0  0
 31  9  1  0     0  0
  5  3  1  0     0  0
  2  9  2  0     0  0
 16 25  2  0     0  0
M  END

><pIC50 value against TTDS00208>
6.90657831483776

><pIC50 value against TTDS00301>
7.67778070526608

$$$$

  SciTegic01161211252D

 33 35  0  0  0  0            999 V2000
   -2.7208   -0.0667    0.0000 N   0  0
   -2.0083    0.3458    0.0000 C   0  0
   -1.3000   -0.0667    0.0000 C   0  0
   -2.7208   -0.8917    0.0000 C   0  0
   -2.0083   -1.3000    0.0000 N   0  0
    4.4250    1.5833    0.0000 C   0  0
   -1.3000   -0.8917    0.0000 C   0  0
    5.1500    1.1833    0.0000 N   0  0
    1.5667   -0.0667    0.0000 N   0  0
    1.5667   -0.8917    0.0000 C   0  0
    6.5667    1.1833    0.0000 C   0  0
    0.8417   -1.3000    0.0000 C   0  0
    5.8417    1.5833    0.0000 C   0  0
   -0.5750    0.3458    0.0000 C   0  0
    3.7167    1.1833    0.0000 C   0  0
    2.2792    0.3458    0.0000 C   0  0
    0.8417    0.3458    0.0000 C   0  0
    6.5667    0.3458    0.0000 O   0  0
    4.4250    2.4125    0.0000 O   0  0
    0.1500   -0.0667    0.0000 C   0  0
    7.2917    1.5833    0.0000 O   0  0
   -0.5750   -1.3000    0.0000 C   0  0
    2.9917    1.5833    0.0000 C   0  0
    3.7167    0.3458    0.0000 C   0  0
    2.9917   -0.0667    0.0000 C   0  0
    2.2792    1.1833    0.0000 C   0  0
   -3.4583   -1.3125    0.0000 N   0  0
    4.4250    4.0792    0.0000 O   0  0
   -2.0083    1.1833    0.0000 O   0  0
    0.1500   -0.8917    0.0000 C   0  0
    5.1500    3.6833    0.0000 C   0  0
    5.8417    2.4125    0.0000 C   0  0
    5.1500    2.8375    0.0000 C   0  0
  2  1  2  0
  3  2  1  0
  4  1  1  0
  5  4  2  0
  6 15  1  0
  7  5  1  0
  8  6  1  0
  9 17  1  0
 10  9  1  0
 11 13  1  0
 12 10  3  0
 13  8  1  0
 14  3  1  0
 15 23  1  0
 16  9  1  0
 17 20  1  0
 18 11  1  0
 19  6  2  0
 20 14  2  0
 21 11  2  0
 22  7  1  0
 23 26  2  0
 24 25  1  0
 25 16  2  0
 26 16  1  0
 27  4  1  0
 28 31  2  0
 29  2  1  0
 30 22  2  0
 31 33  1  0
 32 13  1  0
 33 32  1  0
  7  3  2  0
 30 20  1  0
 24 15  2  0
M  END

><pIC50 value against TTDS00208>
6.19382002601611

><pIC50 value against TTDS00301>
8

$$$$

  CDK    9/16/09,9:52

 21 23  0  0  0  0  0  0  0  0999 V2000
    9.4986  -15.1894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5269  -16.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2554  -16.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2072  -14.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9321  -15.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9576  -15.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7482  -16.1967    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2101  -15.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7028  -14.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0357  -15.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9371  -14.0678    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8247  -16.4470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1843  -13.9267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6634  -13.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3623  -14.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0880  -13.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1132  -12.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4026  -12.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6796  -12.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4219  -11.6372    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.8357  -12.4996    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  8 10  1  0  0  0  0 
  5  6  2  0  0  0  0 
  9 11  1  0  0  0  0 
  2 12  1  0  0  0  0 
  2  3  2  0  0  0  0 
  4 13  2  0  0  0  0 
  3  6  1  0  0  0  0 
 11 14  1  0  0  0  0 
  1  2  1  0  0  0  0 
 14 15  2  0  0  0  0 
  5  4  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  9  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 17 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00208>
5.55284196865778

><pIC50 value against TTDS00301>
6.95860731484177

$$$$

  SciTegic01161211243D

 20 22  0  0  0  0            999 V2000
    3.7738  -17.8324    0.0000 C   0  0
    3.0580  -18.2462    0.0000 S   0  0
    3.0578  -19.0734    0.0000 C   0  0
    3.0931  -20.4083    0.0000 S   0  0
    3.5615  -19.7259    0.0000 C   0  0
    2.2994  -20.1722    0.0000 C   0  0
    2.2815  -19.3474    0.0000 C   0  0
    1.5594  -18.9524    0.0000 C   0  0
    0.8547  -19.3809    0.0000 N   0  0
    0.8767  -20.2087    0.0000 C   0  0
    1.5993  -20.6002    0.0000 N   0  0
    4.3880  -19.7027    0.0000 C   0  0
    0.1720  -20.6413    0.0000 N   0  0
    1.5405  -18.1258    0.0000 O   0  0
    4.8213  -20.4069    0.0000 C   0  0
    4.4887  -18.2465    0.0000 C   0  0
    5.2040  -17.8334    0.0000 C   0  0
    5.2040  -17.0057    0.0000 N   0  0
    4.4826  -16.5929    0.0000 C   0  0
    3.7703  -17.0084    0.0000 C   0  0
  9 10  1  0
  4  5  1  0
 10 11  2  0
 11  6  1  0
  5  3  2  0
  5 12  1  0
  2  3  1  0
 10 13  1  0
  1  2  1  0
  8 14  2  0
  6  7  2  0
 12 15  1  0
  1 16  2  0
  7  8  1  0
 16 17  1  0
  3  7  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  6  4  1  0
 19 20  2  0
 20  1  1  0
M  END

><pIC50 value against TTDS00208>
6.45593195564972

><pIC50 value against TTDS00301>
6.55284196865778

$$$$

  SciTegic01161211243D

 22 24  0  0  0  0            999 V2000
   14.9165  -10.2678    0.0000 C   0  0
   14.2043   -9.8512    0.0000 C   0  0
   13.4893  -10.2629    0.0000 C   0  0
   13.4882  -11.0893    0.0000 C   0  0
   14.2081  -11.5026    0.0000 C   0  0
   14.9199  -11.0885    0.0000 C   0  0
   12.7736  -11.5026    0.0000 S   0  0
   12.7734  -12.3286    0.0000 C   0  0
   12.8086  -13.6615    0.0000 S   0  0
   13.2764  -12.9802    0.0000 C   0  0
   12.0160  -13.4258    0.0000 C   0  0
   11.9981  -12.6022    0.0000 C   0  0
   11.2771  -12.2077    0.0000 C   0  0
   10.5733  -12.6357    0.0000 N   0  0
   10.5953  -13.4622    0.0000 C   0  0
   11.3170  -13.8532    0.0000 N   0  0
   14.1017  -12.9570    0.0000 C   0  0
    9.8917  -13.8942    0.0000 N   0  0
   11.2582  -11.3823    0.0000 O   0  0
   14.5344  -13.6601    0.0000 C   0  0
   15.6365  -11.4988    0.0000 Cl  0  0
   14.2070   -9.0257    0.0000 Cl  0  0
 10  8  2  0
  2  3  1  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  1  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
  7  8  1  0
 10 17  1  0
 15 18  1  0
  4  5  1  0
 13 19  2  0
  8 12  1  0
 17 20  1  0
 11  9  1  0
  6 21  1  0
  9 10  1  0
  2 22  1  0
M  END

><pIC50 value against TTDS00208>
6.55284196865778

><pIC50 value against TTDS00301>
6.16115090926275

$$$$

  SciTegic01161211252D

 52 54  0  0  0  0            999 V2000
    6.2292   -1.1167    0.0000 N   0  0
    5.5042   -1.5500    0.0000 C   0  0
    4.7917   -1.1292    0.0000 C   0  0
    6.2292   -0.3917    0.0000 C   0  0
    5.5042    0.0333    0.0000 N   0  0
   -0.9708   -2.8292    0.0000 C   0  0
    4.7917   -0.3667    0.0000 C   0  0
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   -2.4125   -3.6667    0.0000 C   0  0
   -0.9708   -0.3542    0.0000 C   0  0
    1.1875    2.5583    0.0000 C   0  0
   -0.2625    2.5333    0.0000 N   0  0
   -2.4125   -0.3625    0.0000 N   0  0
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    2.6167   -2.4000    0.0000 C   0  0
   -0.9708    2.1250    0.0000 C   0  0
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  2  1  2  0
  3  2  1  0
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  5  4  2  0
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  7  5  1  0
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  9 26  1  0
 10  9  1  0
 11 16  1  0
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 13 20  1  0
 14 18  1  0
 15 19  1  0
 16  8  1  0
 17 10  3  0
 18 47  1  0
 19 46  1  0
 20 14  1  0
 21 15  1  0
 22 48  1  0
 23  3  1  0
 24 38  1  0
 25  9  1  0
 26 28  1  0
 27  6  2  0
 28 23  2  0
 29 22  1  0
 30 12  2  0
 31 13  2  0
 32 11  2  0
 33  7  1  0
 34 18  2  0
 35 19  2  0
 36 22  2  0
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 38 40  2  0
 39 25  2  0
 40 25  1  0
 41  4  1  0
 42 16  1  0
 43 20  1  0
 44 21  1  0
 45  2  1  0
 46 42  1  0
 47 44  1  0
 48 43  1  0
 49 12  1  0
 50 13  1  0
 51 11  1  0
 52 33  2  0
  7  3  2  0
 52 28  1  0
 37 24  2  0
M  END

><pIC50 value against TTDS00208>
6.43179827593301

><pIC50 value against TTDS00301>
8.25963731050576

$$$$

  CDK    9/16/09,9:52

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6962   -8.5570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7245   -9.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530   -9.7699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4047   -8.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1297   -8.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1552   -9.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9458   -9.5643    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4076   -8.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2333   -8.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1347   -7.4353    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0223   -9.8145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6002   -5.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8772   -6.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5  6  2  0  0  0  0 
  9 11  1  0  0  0  0 
  2 12  1  0  0  0  0 
  2  3  2  0  0  0  0 
  4 13  2  0  0  0  0 
  3  6  1  0  0  0  0 
 11 14  1  0  0  0  0 
  1  2  1  0  0  0  0 
 14 15  2  0  0  0  0 
  5  4  1  0  0  0  0 
 15 16  1  0  0  0  0 
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 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
M  END

><pIC50 value against TTDS00208>
5.45593195564972

><pIC50 value against TTDS00301>
5.92081875395237

$$$$

          11280715502D 1   1.00000     0.00000     0

 32 34  0     1  0            999 V2000
    0.6655   -0.9329    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1576   -0.9357    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.7937   -1.4420    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9683   -2.2509    0.0000 C   0  0  0  0  0  0           0  0  0
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  3  4  2  0     0  0
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 16 17  2  0     0  0
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 17 18  1  0     0  0
  9  6  2  0     0  0
 18 19  2  0     0  0
 19  1  1  0     0  0
  6  3  1  0     0  0
 17 20  1  0     0  0
 12 13  1  0     0  0
 20 21  1  0     0  0
  4 14  1  0     0  0
 20 22  2  0     0  0
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 21 23  1  0     0  0
  9 10  1  0     0  0
 23 24  1  0     0  0
  8  9  1  0     0  0
 23 25  1  1     0  0
 10 11  1  0     0  0
 25 26  1  0     0  0
 11 12  1  0     0  0
 26 27  1  0     0  0
 12  8  2  0     0  0
 27 28  1  0     0  0
  8  2  1  0     0  0
 27 29  2  0     0  0
  2  1  1  0     0  0
 24 30  2  0     0  0
 24 31  1  0     0  0
  1 15  2  0     0  0
 13 32  1  0     0  0
M  END

><pIC50 value against TTDS00208>
6.3767507096021

><pIC50 value against TTDS00301>
7.04575749056067

$$$$

  Mrv0541 04051115152D          

 31 33  0  0  0  0            999 V2000
   -4.0708   -2.2025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188   -2.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7737   -3.6003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7118   -2.6441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4568   -1.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5076    2.4616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0  0  0  0
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 13 12  1  0  0  0  0
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 20 14  1  0  0  0  0
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 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END

><pIC50 value against TTDS00208>
7.61978875828839

><pIC50 value against TTDS00301>
6

$$$$

  Mrv0541 04051115152D          

 31 33  0  0  0  0            999 V2000
   -1.0583    0.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2409   -0.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7929   -1.4356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3804   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6575    0.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141    2.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286    2.9670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7996    2.9670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
 20  4  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  2  0  0  0  0
 13  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 23 29  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END

><pIC50 value against TTDS00208>
8.15490195998574

><pIC50 value against TTDS00301>
8.88605664769316

$$$$

  SciTegic01161211252D

 43 45  0  0  0  0            999 V2000
   -1.0333   -2.8792    0.0000 N   0  0
   -0.3208   -2.4625    0.0000 C   0  0
    0.3875   -2.8792    0.0000 C   0  0
   -1.0333   -3.7042    0.0000 C   0  0
   -0.3208   -4.1042    0.0000 N   0  0
    8.2542   -1.6250    0.0000 C   0  0
    6.1125   -1.2250    0.0000 C   0  0
    0.3875   -3.7042    0.0000 C   0  0
    6.8375   -1.6250    0.0000 N   0  0
    8.2542   -2.4625    0.0000 N   0  0
    3.2542   -2.8792    0.0000 N   0  0
    3.2542   -3.7042    0.0000 C   0  0
    8.9792   -3.7167    0.0000 C   0  0
    7.5292   -1.2250    0.0000 C   0  0
    8.9792   -2.8792    0.0000 C   0  0
    2.5292   -4.1125    0.0000 C   0  0
   10.4292   -1.1917    0.0000 C   0  0
    1.1125   -2.4625    0.0000 C   0  0
    5.4042   -1.6250    0.0000 C   0  0
    3.9667   -2.4625    0.0000 C   0  0
    6.8375    0.8708    0.0000 C   0  0
    2.5292   -2.4625    0.0000 C   0  0
    8.9792   -1.2250    0.0000 O   0  0
    6.1125   -0.4000    0.0000 O   0  0
    1.8375   -2.8792    0.0000 C   0  0
   10.4417   -0.3667    0.0000 O   0  0
    9.6917   -4.1167    0.0000 O   0  0
    1.1125   -4.1042    0.0000 C   0  0
   11.1500   -1.6125    0.0000 O   0  0
    6.1125    1.2708    0.0000 O   0  0
    5.4042   -2.4625    0.0000 C   0  0
    4.6792   -1.2250    0.0000 C   0  0
    4.6792   -2.8792    0.0000 C   0  0
    3.9667   -1.6250    0.0000 C   0  0
   -1.7708   -4.1167    0.0000 N   0  0
    7.5292   -0.4000    0.0000 C   0  0
    9.6917   -2.4625    0.0000 C   0  0
   -0.3208   -1.6250    0.0000 O   0  0
    9.6917   -1.6250    0.0000 C   0  0
    6.8375    0.0333    0.0000 C   0  0
    8.2542   -4.1167    0.0000 O   0  0
    1.8375   -3.7042    0.0000 C   0  0
    7.5292    1.2708    0.0000 O   0  0
  2  1  2  0
  3  2  1  0
  4  1  1  0
  5  4  2  0
  6 14  1  0
  7 19  1  0
  8  5  1  0
  9  7  1  0
 10  6  1  0
 11 22  1  0
 12 11  1  0
 13 15  1  0
 14  9  1  0
 15 10  1  0
 16 12  3  0
 17 39  1  0
 18  3  1  0
 19 32  1  0
 20 11  1  0
 21 40  1  0
 22 25  1  0
 23  6  2  0
 24  7  2  0
 25 18  2  0
 26 17  1  0
 27 13  2  0
 28  8  1  0
 29 17  2  0
 30 21  2  0
 31 33  1  0
 32 34  2  0
 33 20  2  0
 34 20  1  0
 35  4  1  0
 36 14  1  0
 37 15  1  0
 38  2  1  0
 39 37  1  0
 40 36  1  0
 41 13  1  0
 42 28  2  0
 43 21  1  0
  8  3  2  0
 42 25  1  0
 31 19  2  0
M  END

><pIC50 value against TTDS00208>
6.46852108295774

><pIC50 value against TTDS00301>
8

$$$$

          11280715542D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
   -2.6354   -7.7455    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6354   -8.5705    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9234   -8.9789    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2114   -8.5705    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2114   -7.7455    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.9234   -7.3289    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3473   -8.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3484   -9.8107    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6336  -10.2235    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9193   -9.8065    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2040  -10.2175    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4889   -9.8027    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4948   -8.9698    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3511   -7.3351    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4167   -7.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2024   -8.7485    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5915   -8.9573    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1705   -8.3730    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9501   -7.5771    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1567   -7.3720    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3210   -6.9278    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6674   -6.4272    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7766   -5.6103    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5401   -5.2956    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1952   -5.8041    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0828   -6.6192    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6508   -4.4780    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9687   -8.5815    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9593   -5.4928    0.0000 Br  0  0  0  0  0  0           0  0  0
   -0.1230   -5.1068    0.0000 Br  0  0  0  0  0  0           0  0  0
    1.5285   -6.9887    0.0000 Br  0  0  0  0  0  0           0  0  0
    0.8087   -9.7532    0.0000 Br  0  0  0  0  0  0           0  0  0
  5 15  1  0     0  0
  7  8  2  0     0  0
 15 16  2  0     0  0
  1  6  1  0     0  0
 16 17  1  0     0  0
  8  9  1  0     0  0
 17 18  2  0     0  0
  9 10  2  0     0  0
 18 19  1  0     0  0
  2  7  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  2  3  2  0     0  0
  5 21  1  0     0  0
  3 10  1  0     0  0
 21 22  2  0     0  0
  3  4  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  4  5  1  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  1  0     0  0
 24 27  1  0     0  0
  4 13  2  0     0  0
 18 28  1  0     0  0
  5  6  1  0     0  0
 25 29  1  0     0  0
 23 30  1  0     0  0
  1 14  2  0     0  0
 19 31  1  0     0  0
  1  2  1  0     0  0
 17 32  1  0     0  0
M  END

><pIC50 value against TTDS00208>
5.02227639471115

><pIC50 value against TTDS00301>
5.49485002168009

$$$$

          11280715352D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    1.6917   -3.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1875   -2.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2375   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1750   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -3.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -1.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2792   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -1.9000    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4792   -1.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.9042   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0500   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -1.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2667   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -0.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3292   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9750   -0.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6500   -3.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0417   -1.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0042   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0250   -0.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5750   -1.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3667   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  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 15  1  0     0  0
  8  4  1  0     0  0
  9  3  1  0     0  0
 10  7  1  0     0  0
 11 18  1  0     0  0
 12 14  1  0     0  0
 13 11  1  0     0  0
 14 10  1  0     0  0
 15 25  1  0     0  0
 16 27  1  0     0  0
 17  5  1  0     0  0
 18  8  2  0     0  0
 19  7  2  0     0  0
 20 13  1  0     0  0
 21 12  2  0     0  0
 22  6  1  0     0  0
 23 16  2  0     0  0
 24 14  1  0     0  0
 25 32  2  0     0  0
 26 31  1  0     0  0
 27 24  1  0     0  0
 28 20  1  0     0  0
 29 12  1  0     0  0
 30 16  1  0     0  0
 31 28  2  0     0  0
 32 28  1  0     0  0
 33 13  1  0     0  0
  5  3  2  0     0  0
  9 11  2  0     0  0
 15 26  2  0     0  0
M  END

><pIC50 value against TTDS00208>
6.60205999132796

><pIC50 value against TTDS00301>
6.31875876262441

$$$$

          05140812122D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
    9.8095   -3.5118    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5904   -3.7681    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5904   -4.5961    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3051   -5.0059    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3051   -3.3498    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8739   -5.0111    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3051   -2.5218    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0197   -3.7681    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0243   -4.5971    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8142   -4.8489    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2979   -4.1756    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1259   -4.1712    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2082   -2.7906    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0322   -2.7752    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4586   -3.4788    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6813   -2.7420    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2515   -2.0338    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4298   -2.0524    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5061   -2.7255    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9329   -3.4315    0.0000 N   0  0  0  0  0  0           0  0  0
   13.9043   -2.0029    0.0000 O   0  0  0  0  0  0           0  0  0
   12.2832   -3.4646    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7577   -3.4151    0.0000 C   0  0  2  0  0  0           0  0  0
   15.1844   -4.1212    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0092   -4.1046    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7862   -4.8437    0.0000 O   0  0  0  0  0  0           0  0  0
   15.1558   -2.6925    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7291   -1.9864    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1273   -1.2639    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7005   -0.5578    0.0000 O   0  0  0  0  0  0           0  0  0
   15.9521   -1.2473    0.0000 O   0  0  0  0  0  0           0  0  0
 14 15  2  0     0  0
 15 22  1  0     0  0
  8  9  2  0     0  0
 22 16  2  0     0  0
  2  5  1  0     0  0
 16 17  1  0     0  0
  3  4  2  0     0  0
 17 18  2  0     0  0
 18 14  1  0     0  0
  4  9  1  0     0  0
 16 19  1  0     0  0
  8  5  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 19 21  2  0     0  0
 10 11  2  0     0  0
 11  1  1  0     0  0
 20 23  1  0     0  0
  1  8  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 24 26  2  0     0  0
  3  6  1  0     0  0
 23 27  1  1     0  0
  1 13  1  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  5  7  2  0     0  0
 29 31  2  0     0  0
M  END

><pIC50 value against TTDS00208>
6.92081875395237

><pIC50 value against TTDS00301>
7.33724216831843

$$$$

          11280715012D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
    4.1167   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -3.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5917   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -2.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0792   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -3.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6792   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -1.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9375   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -1.9500    0.0000 C   0  0  2  0  0  0           0  0  0
    3.5875   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1417   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6625   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6625   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3417   -1.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3625   -1.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5542   -3.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0750   -3.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9250   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0875   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1000   -2.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8250   -3.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2417   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -1.8917    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  2  2  0     0  0
  5  6  2  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9 15  1  0     0  0
 10  7  1  0     0  0
 11  9  1  0     0  0
 13 12  1  6     0  0
 13 11  1  0     0  0
 14  4  1  0     0  0
 15 24  2  0     0  0
 16 27  1  0     0  0
 17  8  1  0     0  0
 18  9  2  0     0  0
 19 17  1  0     0  0
 20 12  2  0     0  0
 21  6  1  0     0  0
 22 16  2  0     0  0
 23 13  1  0     0  0
 24 31  1  0     0  0
 25 30  2  0     0  0
 26 19  1  0     0  0
 27 23  1  0     0  0
 28 12  1  0     0  0
 29 16  1  0     0  0
 30 26  1  0     0  0
 31 26  2  0     0  0
 10  8  2  0     0  0
  4  5  1  0     0  0
 25 15  1  0     0  0
M  END

><pIC50 value against TTDS00208>
5

><pIC50 value against TTDS00301>
5.33724216831843

$$$$

  CDK    9/16/09,9:52

 22 24  0  0  0  0  0  0  0  0999 V2000
   -4.8953  -15.5423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8670  -16.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1386  -16.7552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1868  -15.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618  -15.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4363  -16.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6457  -16.5496    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839  -15.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6911  -15.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582  -15.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4568  -14.4206    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5692  -16.7998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2096  -14.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7306  -14.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0317  -14.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3059  -14.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807  -13.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913  -12.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7143  -13.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441  -12.8461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4643  -12.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468  -13.2777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0 
  9 11  1  0  0  0  0 
  2 12  1  0  0  0  0 
  2  3  2  0  0  0  0 
  4 13  2  0  0  0  0 
  3  6  1  0  0  0  0 
 11 14  1  0  0  0  0 
  1  2  1  0  0  0  0 
 14 15  2  0  0  0  0 
  5  4  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  9  5  1  0  0  0  0 
 17 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
  8 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
M  CHG  1  20   1
M  CHG  1  22  -1
M  END

><pIC50 value against TTDS00208>
6.2518119729938

><pIC50 value against TTDS00301>
6.95860731484177

$$$$

  CDK    9/16/09,9:52

 20 22  0  0  0  0  0  0  0  0999 V2000
   12.8389   -7.9670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8671   -8.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5956   -9.1798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5474   -7.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2723   -7.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2977   -8.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0883   -8.9742    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.5501   -8.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0429   -7.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3758   -8.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2771   -6.8455    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1651   -9.2244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5246   -6.7043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0034   -6.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7022   -6.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4280   -6.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4532   -5.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7426   -5.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0197   -5.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1755   -5.2774    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5  6  2  0  0  0  0 
  9 11  1  0  0  0  0 
  2 12  1  0  0  0  0 
  2  3  2  0  0  0  0 
  4 13  2  0  0  0  0 
  3  6  1  0  0  0  0 
 11 14  1  0  0  0  0 
  1  2  1  0  0  0  0 
 14 15  2  0  0  0  0 
  5  4  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  9  5  1  0  0  0  0 
 17 20  1  0  0  0  0 
M  END

><pIC50 value against TTDS00208>
5.82390874094432

><pIC50 value against TTDS00301>
6.58502665202918

$$$$

  CDK    9/16/09,9:52

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.4422  -21.8252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705  -22.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001  -23.0398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1518  -21.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8778  -21.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9034  -22.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952  -22.8339    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1577  -22.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497  -21.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9846  -22.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843  -20.7019    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7673  -23.0845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1290  -20.5605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117  -20.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3116  -20.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3520  -19.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6279  -19.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637  -19.5236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0347  -20.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  8 10  1  0  0  0  0 
  5  6  2  0  0  0  0 
  9 11  1  0  0  0  0 
  2 12  1  0  0  0  0 
  2  3  2  0  0  0  0 
  4 13  2  0  0  0  0 
  3  6  1  0  0  0  0 
 11 14  1  0  0  0  0 
  1  2  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 19  1  0  0  0  0 
  5  4  1  0  0  0  0 
 18 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 14  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
M  END

><pIC50 value against TTDS00208>
5.60205999132796

><pIC50 value against TTDS00301>
6.55284196865778

$$$$

  CDK    9/16/09,9:52

 21 23  0  0  0  0  0  0  0  0999 V2000
   16.5586  -14.9363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5869  -15.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3154  -16.1491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2672  -14.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9921  -14.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0176  -15.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8083  -15.9436    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.2701  -15.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7628  -14.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0957  -15.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9971  -13.8147    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.8847  -16.1938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2443  -13.6735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7234  -13.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4223  -13.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1480  -13.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1732  -12.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4626  -12.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7396  -12.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4819  -11.3840    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   21.8474  -13.8971    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  8 10  1  0  0  0  0 
  5  6  2  0  0  0  0 
  9 11  1  0  0  0  0 
  2 12  1  0  0  0  0 
  2  3  2  0  0  0  0 
  4 13  2  0  0  0  0 
  3  6  1  0  0  0  0 
 11 14  1  0  0  0  0 
  1  2  1  0  0  0  0 
 14 15  2  0  0  0  0 
  5  4  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  9  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 16 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00208>
5.2518119729938

><pIC50 value against TTDS00301>
6

$$$$

  CDK    6/4/10,11:41

 33 35  0  0  0  0  0  0  0  0999 V2000
   10.4455  -13.9940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1577  -15.2351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8741  -13.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8741  -14.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1577  -13.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4455  -14.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5821  -13.5734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5716  -12.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5863  -15.2309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2838  -12.7195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2985  -13.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9918  -11.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7229  -13.9732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9960  -12.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8594  -12.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0107  -13.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1451  -12.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4350  -13.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5591  -11.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2713  -11.0702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2985  -14.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8573  -12.2822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1494  -12.7570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8594  -13.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1347  -12.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1472  -13.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4308  -12.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7250  -15.2351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7165  -12.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4287  -12.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7040  -11.0577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1534  -13.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7312  -14.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0 
  3  5  2  0  0  0  0 
  4  2  2  0  0  0  0 
  5  1  1  0  0  0  0 
  6  1  2  0  0  0  0 
  7  3  1  0  0  0  0 
  8 15  1  0  0  0  0 
  9  4  1  0  0  0  0 
 10  8  1  0  0  0  0 
 11  7  2  0  0  0  0 
 12 14  1  0  0  0  0 
 13 16  1  0  0  0  0 
 14 10  1  0  0  0  0 
 15 25  1  0  0  0  0 
 16 11  1  0  0  0  0 
 17 30  1  0  0  0  0 
 18 13  1  0  0  0  0 
 19  8  2  0  0  0  0 
 20 12  2  0  0  0  0 
 21  9  2  0  0  0  0 
 22 17  2  0  0  0  0 
 23  5  1  0  0  0  0 
 24 26  1  0  0  0  0 
 25 27  2  0  0  0  0 
 26 18  2  0  0  0  0 
 27 18  1  0  0  0  0 
 28  6  1  0  0  0  0 
 29 14  1  0  0  0  0 
 30 29  1  0  0  0  0 
 31 12  1  0  0  0  0 
 32 17  1  0  0  0  0 
 33 13  1  0  0  0  0 
  3  4  1  0  0  0  0 
 21 11  1  0  0  0  0 
 24 15  2  0  0  0  0 
M  END

><pIC50 value against TTDS00208>
11.9208187539524

><pIC50 value against TTDS00301>
5.44369749923271

$$$$

  SciTegic01161211243D

 21 23  0  0  0  0            999 V2000
   11.2646  -16.8656    0.0000 C   0  0
   10.5522  -16.4491    0.0000 C   0  0
    9.8373  -16.8608    0.0000 C   0  0
    9.8362  -17.6873    0.0000 C   0  0
   10.5560  -18.1005    0.0000 C   0  0
   11.2680  -17.6865    0.0000 C   0  0
    9.1215  -18.1006    0.0000 S   0  0
    9.1213  -18.9268    0.0000 C   0  0
    9.1564  -20.2598    0.0000 S   0  0
    9.6242  -19.5781    0.0000 C   0  0
    8.3639  -20.0240    0.0000 C   0  0
    8.3460  -19.2003    0.0000 C   0  0
    7.6249  -18.8057    0.0000 C   0  0
    6.9211  -19.2337    0.0000 N   0  0
    6.9431  -20.0605    0.0000 C   0  0
    7.6647  -20.4512    0.0000 N   0  0
   10.4497  -19.5551    0.0000 C   0  0
    6.2394  -20.4924    0.0000 N   0  0
    7.6060  -17.9802    0.0000 O   0  0
   10.8823  -20.2584    0.0000 C   0  0
   11.9800  -16.4532    0.0000 F   0  0
  9 10  1  0
 10  8  2  0
  2  3  1  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  1  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
  7  8  1  0
 10 17  1  0
 15 18  1  0
  4  5  1  0
 13 19  2  0
  8 12  1  0
 17 20  1  0
 11  9  1  0
  1 21  1  0
M  END

><pIC50 value against TTDS00208>
6.20760831050175

><pIC50 value against TTDS00301>
5.88605664769316

$$$$

  SciTegic01161211243D

 24 26  0  0  0  0            999 V2000
   -0.6536  -10.6676    0.0000 C   0  0
   -1.3659  -10.2511    0.0000 C   0  0
   -2.0807  -10.6627    0.0000 C   0  0
   -2.0818  -11.4892    0.0000 C   0  0
   -1.3621  -11.9024    0.0000 C   0  0
   -0.6503  -11.4884    0.0000 C   0  0
   -2.7965  -11.9024    0.0000 S   0  0
   -2.7967  -12.7284    0.0000 C   0  0
   -2.7616  -14.0613    0.0000 S   0  0
   -2.2938  -13.3799    0.0000 C   0  0
   -3.5541  -13.8256    0.0000 C   0  0
   -3.5719  -13.0020    0.0000 C   0  0
   -4.2930  -12.6076    0.0000 C   0  0
   -4.9966  -13.0355    0.0000 N   0  0
   -4.9747  -13.8621    0.0000 C   0  0
   -4.2532  -14.2529    0.0000 N   0  0
   -1.4686  -13.3568    0.0000 C   0  0
   -5.6783  -14.2940    0.0000 N   0  0
   -4.3118  -11.7822    0.0000 O   0  0
   -1.0359  -14.0599    0.0000 C   0  0
   -1.3598  -12.7280    0.0000 O   0  0
   -1.3632   -9.4255    0.0000 O   0  0
   -0.6469   -9.0151    0.0000 C   0  0
   -0.6437  -13.1388    0.0000 C   0  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  1  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
  7  8  1  0
 10 17  1  0
 15 18  1  0
  4  5  1  0
 13 19  2  0
  8 12  1  0
 17 20  1  0
 11  9  1  0
  5 21  1  0
  9 10  1  0
  2 22  1  0
 10  8  2  0
 22 23  1  0
  2  3  1  0
 21 24  1  0
M  END

><pIC50 value against TTDS00208>
6.07572071393812

><pIC50 value against TTDS00301>
5.33724216831843

$$$$

  CDK    9/16/09,9:52

 31 33  0  0  0  0  0  0  0  0999 V2000
   16.0458   -4.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6245   -4.7034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3536   -4.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3865   -3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6914   -3.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7214   -2.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4529   -1.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0255   -1.7980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7789   -4.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0129   -5.5842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9333   -4.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2022   -4.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5146   -4.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7815   -4.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7461   -5.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4412   -5.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1703   -5.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9688   -3.4346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0129   -5.7648    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5421   -7.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2609   -8.0531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9759   -7.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9762   -6.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2637   -6.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5445   -6.8118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7643   -7.8966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7618   -6.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2477   -7.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2640   -5.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0769   -7.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8229   -8.0532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0 
  1  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  1  9  2  0  0  0  0 
  1 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  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 
 16 17  1  0  0  0  0 
 12 17  2  0  0  0  0 
 11 18  2  0  0  0  0 
 20 21  2  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  1  0  0  0  0 
 20 25  1  0  0  0  0 
 27 28  2  0  0  0  0 
 26 28  1  0  0  0  0 
 22 26  1  0  0  0  0 
 23 27  1  0  0  0  0 
 24 29  2  0  0  0  0 
 28 30  1  0  0  0  0 
 20 31  1  0  0  0  0 
 19 27  1  0  0  0  0 
 15 19  1  0  0  0  0 
  2 11  1  0  0  0  0 
M  END

><pIC50 value against TTDS00208>
5.67778070526608

><pIC50 value against TTDS00301>
7.3767507096021

$$$$

  SciTegic01161211243D

 21 23  0  0  0  0            999 V2000
   -1.0249  -23.0154    0.0000 C   0  0
   -1.7375  -22.5989    0.0000 C   0  0
   -2.4525  -23.0105    0.0000 C   0  0
   -2.4535  -23.8372    0.0000 C   0  0
   -1.7336  -24.2505    0.0000 C   0  0
   -1.0216  -23.8364    0.0000 C   0  0
   -3.1685  -24.2505    0.0000 S   0  0
   -3.1687  -25.0768    0.0000 C   0  0
   -3.1334  -26.4100    0.0000 S   0  0
   -2.6656  -25.7284    0.0000 C   0  0
   -3.9261  -26.1742    0.0000 C   0  0
   -3.9440  -25.3504    0.0000 C   0  0
   -4.6652  -24.9558    0.0000 C   0  0
   -5.3690  -25.3838    0.0000 N   0  0
   -5.3471  -26.2107    0.0000 C   0  0
   -4.6254  -26.6016    0.0000 N   0  0
   -1.8401  -25.7052    0.0000 C   0  0
   -6.0524  -26.6427    0.0000 N   0  0
   -4.6841  -24.1302    0.0000 O   0  0
   -1.4074  -26.4086    0.0000 C   0  0
   -0.3049  -24.2468    0.0000 Cl  0  0
  9 10  1  0
 10  8  2  0
  2  3  1  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  1  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
  7  8  1  0
 10 17  1  0
 15 18  1  0
  4  5  1  0
 13 19  2  0
  8 12  1  0
 17 20  1  0
 11  9  1  0
  6 21  1  0
M  END

><pIC50 value against TTDS00208>
6.52287874528034

><pIC50 value against TTDS00301>
6.42021640338319

$$$$

  SciTegic01161211243D

 24 26  0  0  0  0            999 V2000
    7.1561  -23.1053    0.0000 C   0  0
    6.4437  -22.6889    0.0000 C   0  0
    5.7289  -23.1005    0.0000 C   0  0
    5.7279  -23.9270    0.0000 C   0  0
    6.4476  -24.3400    0.0000 C   0  0
    7.1594  -23.9262    0.0000 C   0  0
    5.0131  -24.3401    0.0000 S   0  0
    5.0129  -25.1661    0.0000 C   0  0
    5.0482  -26.4990    0.0000 S   0  0
    5.5159  -25.8175    0.0000 C   0  0
    4.2557  -26.2633    0.0000 C   0  0
    4.2378  -25.4397    0.0000 C   0  0
    3.5168  -25.0451    0.0000 C   0  0
    2.8132  -25.4731    0.0000 N   0  0
    2.8351  -26.2997    0.0000 C   0  0
    3.5566  -26.6905    0.0000 N   0  0
    6.3412  -25.7945    0.0000 C   0  0
    2.1315  -26.7316    0.0000 N   0  0
    3.4979  -24.2198    0.0000 O   0  0
    6.7738  -26.4976    0.0000 C   0  0
    7.8759  -24.3363    0.0000 O   0  0
    7.8788  -25.1619    0.0000 C   0  0
    6.4464  -21.8633    0.0000 O   0  0
    7.1628  -21.4528    0.0000 C   0  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  1  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
  7  8  1  0
 10 17  1  0
 15 18  1  0
  4  5  1  0
 13 19  2  0
  8 12  1  0
 17 20  1  0
 11  9  1  0
  6 21  1  0
  9 10  1  0
 21 22  1  0
 10  8  2  0
  2 23  1  0
  2  3  1  0
 23 24  1  0
M  END

><pIC50 value against TTDS00208>
6.26760624017703

><pIC50 value against TTDS00301>
5.92081875395237

$$$$

  Mrv0541 04051115152D          

 35 37  0  0  0  0            999 V2000
   -4.3479   -1.7807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0624   -1.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7769   -1.7807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0624   -0.5432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3479   -0.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3479    0.6943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6335   -0.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9190   -0.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2045   -0.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2045   -1.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9190   -1.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6335   -1.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4900   -0.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756   -0.5432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678    0.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678   -0.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6534   -0.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611   -0.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611    0.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6534    1.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0823    1.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0823    1.9318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968    0.6943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5113    1.1068    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2257    0.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9402    1.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6547    0.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3691    1.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6547   -0.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5113    1.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2257    2.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968    2.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7756   -1.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4900   -1.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2045   -2.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 12  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 18 14  1  0  0  0  0
 33 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 21 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  3  0  0  0  0
M  END

><pIC50 value against TTDS00208>
5.72124639904717

><pIC50 value against TTDS00301>
8.15490195998574

$$$$

  SciTegic01161211243D

 27 30  0  0  0  0            999 V2000
    0.4542  -11.1877    0.0000 C   0  0
    1.1699  -11.5981    0.0000 C   0  0
    1.8802  -11.1824    0.0000 C   0  0
    1.8789  -10.3567    0.0000 C   0  0
    1.1632   -9.9464    0.0000 C   0  0
    0.4488  -10.3620    0.0000 C   0  0
   -3.1163  -11.6139    0.0000 C   0  0
   -3.1108  -12.4397    0.0000 C   0  0
   -2.3951  -12.8499    0.0000 C   0  0
   -2.4018  -11.1983    0.0000 C   0  0
   -1.6861  -11.6086    0.0000 C   0  0
   -1.6848  -12.4344    0.0000 C   0  0
   -0.9649  -12.8406    0.0000 N   0  0
   -0.2547  -12.4250    0.0000 C   0  0
   -0.2560  -11.6033    0.0000 C   0  0
   -0.9717  -11.1930    0.0000 N   0  0
    0.4664  -13.6603    0.0000 C   0  0
    1.1821  -14.0706    0.0000 C   0  0
    1.1834  -14.8923    0.0000 C   0  0
    0.4732  -15.3078    0.0000 C   0  0
   -0.2425  -14.8976    0.0000 C   0  0
   -0.2479  -14.0759    0.0000 C   0  0
    0.4745  -16.1336    0.0000 O   0  0
    1.1902  -16.5439    0.0000 C   0  0
    0.4610  -12.8353    0.0000 N   0  0
   -2.4031  -10.3766    0.0000 N   0  0
   -3.8210  -12.8552    0.0000 N   0  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  2  0
  8  9  1  0
  9 12  2  0
 11 10  2  0
 10  7  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 15  1  1  0
 20 23  1  0
 23 24  1  0
  1  2  2  0
  2  3  1  0
 10 26  1  0
 14 25  1  0
 25 17  1  0
  8 27  1  0
M  END

><pIC50 value against TTDS00208>
5.74472749489669

><pIC50 value against TTDS00301>
5.22184874961636

$$$$

  CDK    6/4/10,11:42

 31 33  0  0  0  0  0  0  0  0999 V2000
   -4.0515   -1.5583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0515   -2.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3371   -2.8003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3371   -1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6181   -1.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6182   -2.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8326   -2.6396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469   -1.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8324   -1.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5776   -0.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5219   -1.9714    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1094   -1.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156   -1.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280   -0.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154    0.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1137    0.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5225   -0.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.8849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    1.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3635    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885    1.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6001    2.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4251    2.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366    3.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385    1.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3383   -0.3162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7661   -2.8003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9501    2.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616    3.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252    2.3128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0 
  3  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
 15 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 18 20  2  0  0  0  0 
  5  4  1  0  0  0  0 
 19 21  1  0  0  0  0 
  9 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  8 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 26  2  0  0  0  0 
  1  2  1  0  0  0  0 
  4 27  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2 28  1  0  0  0  0 
  1  4  2  0  0  0  0 
 21 29  1  6  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  2  3  2  0  0  0  0 
 29 31  2  0  0  0  0 
M  END

><pIC50 value against TTDS00208>
6.67778070526608

><pIC50 value against TTDS00301>
6.26760624017703

$$$$

  SciTegic          2D

 35 38  0  0  0  0            999 V2000
    3.7002   12.8033    0.0000 C   0  0
    2.4204   10.5391    0.0000 N   0  0
    4.7452   12.2134    0.0000 O   0  0
   -3.7006    0.8244    0.0000 N   0  0
   -3.7006   -0.6045    0.0000 C   0  0
   -2.4915   -1.3190    0.0000 N   0  0
   -1.2274   -0.6045    0.0000 C   0  0
   -1.2274    0.8244    0.0000 C   0  0
   -2.4915    1.5389    0.0000 C   0  0
   -2.5030    2.7388    0.0000 O   0  0
    2.4080   12.0399    0.0000 C   0  0  1  0  0  0
    1.1025   12.7804    0.0000 C   0  0
   -0.2153   15.0216    0.0000 C   0  0
    1.0901   14.2811    0.0000 C   0  0
   -4.7428   -1.1993    0.0000 N   0  0
    4.7603   10.4069    0.0000 O   0  0
    3.7372   -0.6045    0.0000 C   0  0
    3.7372    0.8244    0.0000 C   0  0
    5.0512    6.0560    0.0000 C   0  0
    2.4532    6.0398    0.0000 C   0  0
    5.0419    7.5559    0.0000 C   0  0
    2.4439    7.5398    0.0000 C   0  0
    2.4732   -1.3190    0.0000 C   0  0
    2.4670    3.0404    0.0000 C   0  0
    3.7631    3.7970    0.0000 N   0  0
    0.0000   -1.3190    0.0000 S   0  0
    3.7258    9.7986    0.0000 C   0  0
    3.7569    5.2978    0.0000 C   0  0
    3.7382    8.2979    0.0000 C   0  0
    2.4732    1.5389    0.0000 C   0  0
    1.2274   -0.6045    0.0000 C   0  0
    1.2274    0.8244    0.0000 C   0  0
   -1.2497   14.4134    0.0000 O   0  0
   -0.2252   16.2216    0.0000 O   0  0
    3.6889   14.0032    0.0000 O   0  0
  1 35  2  0
  1  3  1  0
  1 11  1  0
 11  2  1  1
 27  2  1  0
  5  4  1  0
  9  4  1  0
  5 15  1  0
  5  6  2  0
  7  6  1  0
  7  8  2  0
  7 26  1  0
  8  9  1  0
  8 32  1  0
  9 10  2  0
 11 12  1  0
 12 14  1  0
 13 34  2  0
 13 14  1  0
 13 33  1  0
 27 16  2  0
 17 23  2  0
 17 18  1  0
 18 30  2  0
 19 21  2  0
 19 28  1  0
 20 28  2  0
 20 22  1  0
 21 29  1  0
 22 29  2  0
 23 31  1  0
 24 25  1  0
 24 30  1  0
 28 25  1  0
 31 26  1  0
 27 29  1  0
 30 32  1  0
 31 32  2  0
M  END

><pIC50 value against TTDS00208>
7.04575749056067

><pIC50 value against TTDS00301>
7.16749108729376

$$$$

  CDK    9/16/09,9:52

 35 37  0  0  0  0  0  0  0  0999 V2000
   -2.4888   -2.3014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4908   -3.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751   -3.5413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7797   -1.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0615   -2.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0604   -3.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3484   -3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674   -3.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625   -2.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3528   -1.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7797   -1.0693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2016   -3.5404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732   -1.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852   -2.2888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   -1.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852   -3.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009   -3.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2126   -2.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9268   -1.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9195   -1.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1977   -0.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4918   -1.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6343   -0.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3444   -1.0460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6343    0.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0597   -0.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7745   -1.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0597    0.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7745    0.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4893   -0.6337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7745   -1.8696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7745    1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4894    1.8379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0596    1.8379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2157   -3.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  6  1  0  0  0  0 
  5  4  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
  4 11  2  0  0  0  0 
  2 12  1  0  0  0  0 
  9 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 35  3  0  0  0  0 
 15 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 15  1  0  0  0  0 
 20 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  2  0  0  0  0 
 26 24  1  0  0  0  0 
 26 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 27 30  2  0  0  0  0 
 27 31  1  0  0  0  0 
 29 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 32 34  2  0  0  0  0 
M  END

><pIC50 value against TTDS00208>
6.52287874528034

><pIC50 value against TTDS00301>
8.34678748622466

$$$$

  SciTegic01161211243D

 20 22  0  0  0  0            999 V2000
   -0.9456   -4.3010    0.0000 C   0  0
   -1.6580   -3.8844    0.0000 C   0  0
   -2.3729   -4.2961    0.0000 C   0  0
   -2.3740   -5.1226    0.0000 C   0  0
   -1.6542   -5.5359    0.0000 C   0  0
   -0.9422   -5.1218    0.0000 C   0  0
   -3.0888   -5.5359    0.0000 S   0  0
   -3.0890   -6.3620    0.0000 C   0  0
   -3.0538   -7.6951    0.0000 S   0  0
   -2.5859   -7.0136    0.0000 C   0  0
   -3.8463   -7.4594    0.0000 C   0  0
   -3.8642   -6.6356    0.0000 C   0  0
   -4.5854   -6.2412    0.0000 C   0  0
   -5.2891   -6.6690    0.0000 N   0  0
   -5.2671   -7.4958    0.0000 C   0  0
   -4.5455   -7.8866    0.0000 N   0  0
   -1.7606   -6.9904    0.0000 C   0  0
   -5.9709   -7.9277    0.0000 N   0  0
   -4.6043   -5.4156    0.0000 O   0  0
   -1.3279   -7.6937    0.0000 C   0  0
 11  9  1  0
  9 10  1  0
 10  8  2  0
  2  3  1  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  1  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
  7  8  1  0
 10 17  1  0
 15 18  1  0
  4  5  1  0
 13 19  2  0
  8 12  1  0
 17 20  1  0
M  END

><pIC50 value against TTDS00208>
5.58502665202918

><pIC50 value against TTDS00301>
5.2518119729938

$$$$

  SciTegic          2D

 36 40  0  0  0  0            999 V2000
    1.9855   12.5248    0.0000 C   0  0
    1.9649    9.9263    0.0000 N   0  0
    1.3930   13.5684    0.0000 O   0  0
   -3.7006    0.8244    0.0000 N   0  0
   -3.7006   -0.6045    0.0000 C   0  0
   -2.4915   -1.3190    0.0000 N   0  0
   -1.2274   -0.6045    0.0000 C   0  0
   -1.2274    0.8244    0.0000 C   0  0
   -2.4915    1.5389    0.0000 C   0  0
   -2.5030    2.7388    0.0000 O   0  0
    1.2264   11.2301    0.0000 C   0  0  1  0  0  0
   -0.2743   11.2436    0.0000 C   0  0
   -2.5146   12.5631    0.0000 C   0  0
   -1.0138   12.5496    0.0000 C   0  0
   -4.7428   -1.1993    0.0000 N   0  0
    4.2327   10.6533    0.0000 O   0  0
    3.7372   -0.6045    0.0000 C   0  0
    5.0523    6.0465    0.0000 C   0  0
    3.7372    0.8244    0.0000 C   0  0
    5.0576    7.5662    0.0000 C   0  0
    2.4732   -1.3190    0.0000 C   0  0
    2.4380    6.0505    0.0000 C   0  0
    2.4670    3.0404    0.0000 C   0  0
    1.3458    8.5571    0.0000 C   0  0
    3.7631    3.7970    0.0000 N   0  0
    0.0000   -1.3190    0.0000 S   0  0
    3.4289    9.7623    0.0000 C   0  0
    3.7569    5.2978    0.0000 C   0  0
    2.4525    7.5544    0.0000 C   0  0
    2.4732    1.5389    0.0000 C   0  0
    3.7466    8.3032    0.0000 C   0  0
    1.2274   -0.6045    0.0000 C   0  0
    1.2274    0.8244    0.0000 C   0  0
   -3.1059   13.6074    0.0000 O   0  0
   -3.1236   11.5292    0.0000 O   0  0
    3.1854   12.5165    0.0000 O   0  0
  1 11  1  0
  1  3  2  0
  1 36  1  0
 11  2  1  0
 24  2  1  0
 27  2  1  0
  5  4  1  0
  9  4  1  0
  5 15  1  0
  5  6  2  0
  7  6  1  0
  7  8  2  0
  7 26  1  0
  8  9  1  0
  8 33  1  0
  9 10  2  0
 11 12  1  1
 12 14  1  0
 13 14  1  0
 13 34  2  0
 13 35  1  0
 27 16  2  0
 17 19  2  0
 17 21  1  0
 18 28  2  0
 18 20  1  0
 19 30  1  0
 20 31  2  0
 21 32  2  0
 22 29  2  0
 22 28  1  0
 23 30  1  0
 23 25  1  0
 24 29  1  0
 28 25  1  0
 32 26  1  0
 27 31  1  0
 29 31  1  0
 30 33  2  0
 32 33  1  0
M  END

><pIC50 value against TTDS00208>
7

><pIC50 value against TTDS00301>
7.46852108295774

$$$$

          11280715392D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
    3.3917   -6.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -6.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -9.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9750   -6.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9417  -10.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6792   -7.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9750   -7.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -7.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542  -11.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2500   -6.6667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.6792   -6.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417  -11.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    8.3917   -7.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -9.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000  -11.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -7.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -6.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167  -10.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8167   -6.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -5.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6542  -12.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0875  -11.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9542   -8.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -8.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -7.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292  -11.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -7.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167  -11.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667  -11.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8167   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917  -12.4292    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 15  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  8  1  0     0  0
  7  6  2  0     0  0
  8  1  2  0     0  0
  9 12  1  0     0  0
 10 18  1  0     0  0
 11 31  1  0     0  0
 12  5  1  0     0  0
 13 11  3  0     0  0
 14  1  1  0     0  0
 15 25  2  0     0  0
 16 30  1  0     0  0
 17 10  1  0     0  0
 18 20  1  0     0  0
 19  3  2  0     0  0
 20 14  2  0     0  0
 21  2  1  0     0  0
 22  9  2  0     0  0
 23 16  2  0     0  0
 24 26  2  0     0  0
 25 27  1  0     0  0
 26 17  1  0     0  0
 27 17  2  0     0  0
 28 12  1  0     0  0
 29  8  1  0     0  0
 30 28  1  0     0  0
 31 10  1  0     0  0
 32  9  1  0     0  0
 33 20  1  0     0  0
 34 16  1  0     0  0
 33 29  2  0     0  0
  7  4  1  0     0  0
 15 24  1  0     0  0
M  END

><pIC50 value against TTDS00208>
5.15490195998574

><pIC50 value against TTDS00301>
7.58502665202918

$$$$

  SciTegic01161211243D

 24 27  0  0  0  0            999 V2000
   -2.8532  -17.1906    0.0000 C   0  0
   -2.8543  -18.0186    0.0000 C   0  0
   -2.1332  -18.4324    0.0000 C   0  0
   -1.4200  -18.0178    0.0000 C   0  0
   -3.5703  -18.4325    0.0000 S   0  0
   -3.5705  -19.2601    0.0000 C   0  0
   -3.5352  -20.5954    0.0000 S   0  0
   -3.0666  -19.9126    0.0000 C   0  0
   -4.3291  -20.3593    0.0000 C   0  0
   -4.3471  -19.5342    0.0000 C   0  0
   -5.0694  -19.1389    0.0000 C   0  0
   -5.7744  -19.5676    0.0000 N   0  0
   -5.7524  -20.3958    0.0000 C   0  0
   -5.0295  -20.7873    0.0000 N   0  0
   -2.2398  -19.8896    0.0000 C   0  0
   -6.4590  -20.8285    0.0000 N   0  0
   -5.0884  -18.3119    0.0000 O   0  0
   -1.8064  -20.5940    0.0000 C   0  0
   -2.1371  -16.7782    0.0000 C   0  0
   -1.4281  -17.1969    0.0000 C   0  0
   -0.7132  -16.7923    0.0000 C   0  0
   -0.7060  -15.9693    0.0000 C   0  0
   -1.4197  -15.5524    0.0000 C   0  0
   -2.1317  -15.9594    0.0000 C   0  0
 10 11  1  0
  2  5  1  0
 11 12  1  0
 19  1  1  0
 12 13  1  0
  5  6  1  0
 13 14  2  0
 14  9  1  0
  2  3  1  0
  8 15  1  0
 13 16  1  0
  6 10  1  0
 11 17  2  0
  9  7  1  0
 15 18  1  0
  7  8  1  0
  8  6  2  0
 19 20  1  0
  3  4  2  0
 20 21  2  0
  4 20  1  0
 21 22  1  0
  9 10  2  0
 22 23  2  0
  1  2  2  0
 23 24  1  0
 24 19  2  0
M  END

><pIC50 value against TTDS00208>
5.65757731917779

><pIC50 value against TTDS00301>
5.63827216398241

$$$$

  SciTegic01161211243D

 21 23  0  0  0  0            999 V2000
   15.9060  -22.6955    0.0000 C   0  0
   15.1936  -22.2790    0.0000 C   0  0
   14.4787  -22.6907    0.0000 C   0  0
   14.4776  -23.5172    0.0000 C   0  0
   15.1974  -23.9304    0.0000 C   0  0
   15.9094  -23.5164    0.0000 C   0  0
   13.7628  -23.9305    0.0000 S   0  0
   13.7626  -24.7565    0.0000 C   0  0
   13.7978  -26.0895    0.0000 S   0  0
   14.2656  -25.4080    0.0000 C   0  0
   13.0053  -25.8539    0.0000 C   0  0
   12.9874  -25.0302    0.0000 C   0  0
   12.2662  -24.6355    0.0000 C   0  0
   11.5625  -25.0636    0.0000 N   0  0
   11.5845  -25.8904    0.0000 C   0  0
   12.3061  -26.2811    0.0000 N   0  0
   15.0910  -25.3850    0.0000 C   0  0
   10.8807  -26.3223    0.0000 N   0  0
   12.2473  -23.8101    0.0000 O   0  0
   15.5237  -26.0881    0.0000 C   0  0
   15.1997  -24.7560    0.0000 Cl  0  0
  9 10  1  0
 10  8  2  0
  2  3  1  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  1  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
  7  8  1  0
 10 17  1  0
 15 18  1  0
  4  5  1  0
 13 19  2  0
  8 12  1  0
 17 20  1  0
 11  9  1  0
  5 21  1  0
M  END

><pIC50 value against TTDS00208>
6.22184874961636

><pIC50 value against TTDS00301>
5.95860731484178

$$$$

  SciTegic01161211243D

 21 23  0  0  0  0            999 V2000
   17.4365  -16.8865    0.0000 C   0  0
   16.7241  -16.4699    0.0000 C   0  0
   16.0092  -16.8816    0.0000 C   0  0
   16.0081  -17.7081    0.0000 C   0  0
   16.7279  -18.1214    0.0000 C   0  0
   17.4398  -17.7073    0.0000 C   0  0
   15.2933  -18.1214    0.0000 S   0  0
   15.2931  -18.9476    0.0000 C   0  0
   15.3282  -20.2806    0.0000 S   0  0
   15.7961  -19.5991    0.0000 C   0  0
   14.5357  -20.0449    0.0000 C   0  0
   14.5179  -19.2211    0.0000 C   0  0
   13.7966  -18.8267    0.0000 C   0  0
   13.0930  -19.2545    0.0000 N   0  0
   13.1149  -20.0813    0.0000 C   0  0
   13.8364  -20.4722    0.0000 N   0  0
   16.6214  -19.5759    0.0000 C   0  0
   12.4111  -20.5132    0.0000 N   0  0
   13.7778  -18.0011    0.0000 O   0  0
   17.0542  -20.2792    0.0000 C   0  0
   18.1518  -16.4740    0.0000 Br  0  0
  9 10  1  0
 10  8  2  0
  2  3  1  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  1  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
  7  8  1  0
 10 17  1  0
 15 18  1  0
  4  5  1  0
 13 19  2  0
  8 12  1  0
 17 20  1  0
 11  9  1  0
  1 21  1  0
M  END

><pIC50 value against TTDS00208>
6.58502665202918

><pIC50 value against TTDS00301>
6.4089353929735

$$$$

          11280714532D 1   1.00000     0.00000     0

 35 37  0     0  0            999 V2000
   -1.5458   -0.8875    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0208   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5500   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333   -1.7917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5083   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542    0.0333    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6750    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6125   -2.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5667   -0.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6792    0.3333    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0042   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208    0.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0792   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292    0.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5292   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917    1.2333    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0042   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708   -1.7875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7542    0.3458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1250   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542    1.2333    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5292   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -0.5542    0.0000 O   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  4  2  0     0  0
  6  5  1  0     0  0
  7 14  1  0     0  0
  8  7  1  0     0  0
  9 12  1  0     0  0
 10 15  3  0     0  0
 11 19  1  0     0  0
 12  8  1  0     0  0
 13  3  2  0     0  0
 14 27  1  0     0  0
 15 34  1  0     0  0
 16 31  1  0     0  0
 17  2  1  0     0  0
 18 11  1  0     0  0
 19 21  1  0     0  0
 20  7  2  0     0  0
 21 13  1  0     0  0
 22  9  2  0     0  0
 23  6  2  0     0  0
 24  4  1  0     0  0
 25 16  2  0     0  0
 26 28  1  0     0  0
 27 29  2  0     0  0
 28 18  2  0     0  0
 29 18  1  0     0  0
 30 12  1  0     0  0
 31 30  1  0     0  0
 32  9  1  0     0  0
 33 23  1  0     0  0
 34 11  1  0     0  0
 35 16  1  0     0  0
  6  3  1  0     0  0
 33 21  2  0     0  0
 14 26  2  0     0  0
M  END

><pIC50 value against TTDS00208>
6.33724216831843

><pIC50 value against TTDS00301>
8.15403423845452

$$$$
